Gaussian 09 GINC-KIMIK2019 CBGUSER 000227189 EM64L-G09RevD.01 8-Jan-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:15,14,9,10,7,12,6,5,11,8,4,13,3,1,2/CRV:12.3,13.1/rA:37OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;s2s10;;s2s3s12;s12;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17758.inp" -scrdir="/scratch/" chk=000227189.chk nprocshared=4 mem=7500MB #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 000227189 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 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 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 12 14 14 14 15 15 15 4 8 11 13 13 5 6 16 7 17 18 9 19 20 8 21 22 23 24 10 25 26 11 27 28 29 30 13 14 31 32 15 33 34 35 36 37 1.4376 1.4354 1.4209 1.3708 1.2233 1.5189 1.5164 1.0973 1.5082 1.0935 1.0968 1.5285 1.0976 1.0963 1.5139 1.0931 1.0964 1.0952 1.0935 1.5271 1.0965 1.0968 1.5221 1.0971 1.0974 1.0964 1.0964 1.5117 1.5266 1.0958 1.0957 1.52 1.0966 1.0966 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 1 1 1 5 5 6 4 4 4 7 7 17 4 4 4 9 9 19 5 5 5 8 8 21 1 1 1 7 7 23 6 6 6 10 10 25 9 9 9 11 11 27 2 2 2 10 10 29 13 13 13 14 14 31 2 2 3 12 12 12 15 15 33 14 14 14 35 35 36 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 14 14 14 14 14 14 15 15 15 15 15 15 8 13 5 6 16 6 16 16 7 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 3 12 12 15 33 34 33 34 34 35 36 37 36 37 37 108.4226 115.8798 106.1793 109.8465 107.025 113.5146 109.8138 110.1928 101.4861 112.8801 111.122 113.4153 109.5611 108.275 111.4955 109.5898 109.869 108.3907 109.9206 107.477 101.9234 113.775 109.8206 112.9949 109.9631 108.239 106.9648 107.655 109.7004 111.2084 112.5751 108.6112 111.3354 110.0924 109.6359 108.9815 109.5869 107.1112 111.6675 110.2767 110.2566 109.4236 109.1849 105.8586 108.8537 109.469 109.3856 109.99 110.0278 109.1 111.9876 108.0468 108.2282 109.7813 109.693 109.0385 125.5103 109.2572 125.2325 111.5148 109.9795 109.9248 109.1806 109.3611 106.7589 110.9908 111.0039 110.269 108.317 108.0804 108.0734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 13 13 13 11 11 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 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 6 6 6 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 14 14 31 31 32 32 13 13 13 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 4 4 4 8 8 8 11 11 11 13 13 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 6 16 7 23 24 10 29 30 3 12 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 10 25 26 10 25 26 10 25 26 1 23 24 1 23 24 1 23 24 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29 30 2 3 2 3 2 3 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 37 -15.4623 -138.582 101.7932 -9.2192 110.3852 -131.5998 179.9976 59.7419 -59.7508 -0.0059 -179.9591 33.6437 155.3723 -82.7643 154.4246 -83.8468 38.0166 -81.7339 39.9947 161.8582 -59.724 60.2805 178.1566 -178.4169 -58.4125 59.4637 57.9481 177.9525 -64.1713 -37.7412 -159.7001 78.8117 -159.097 78.944 -42.5441 79.8036 -42.1553 -163.6434 178.6185 57.6408 -59.9498 57.9094 -63.0682 179.3412 -59.2919 179.7305 62.1398 30.0043 -87.2857 150.5691 152.4984 35.2084 -86.9368 -86.4452 156.2648 34.1196 -178.2769 59.8357 -56.7073 -56.651 -178.5384 64.9186 60.2628 -61.6246 -178.1676 179.3655 -60.7012 59.5114 -58.2567 61.6766 -178.1108 57.1782 177.1115 -62.6759 178.9423 -1.011 -60.0321 120.0146 57.9055 -122.0478 178.6668 57.3955 -59.8712 58.6493 -62.6219 -179.8886 -61.147 177.5817 60.315 60.1986 -60.3242 179.9373 -178.0665 61.4106 -58.3278 -61.5902 177.887 58.1485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 7274 LenP2D= 23110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.64D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00058 0.00238 0.00288 0.00314 0.00398 0.00441 0.00481 0.00553 0.00575 0.02399 0.02941 0.03247 0.03583 0.03623 0.03648 0.03696 0.03869 0.04110 0.04530 0.04700 0.04852 0.04892 0.04908 0.04924 0.04977 0.05130 0.05212 0.05500 0.05522 0.05588 0.05661 0.05791 0.06387 0.06816 0.07059 0.07590 0.08002 0.08216 0.08286 0.08330 0.08488 0.09236 0.09646 0.10986 0.11324 0.11497 0.12085 0.12170 0.12210 0.12311 0.13306 0.13759 0.15093 0.16024 0.16038 0.16129 0.20116 0.20342 0.21358 0.21745 0.21949 0.22032 0.22264 0.22644 0.23685 0.24186 0.25739 0.27350 0.28173 0.29437 0.29556 0.29844 0.29991 0.30282 0.30488 0.30920 0.31823 0.33158 0.33905 0.33946 0.33984 0.34011 0.34019 0.34041 0.34044 0.34070 0.34083 0.34096 0.34107 0.34115 0.34162 0.34230 0.34283 0.34298 0.34328 0.34384 0.34453 0.34616 0.34751 0.35231 0.36779 0.39115 0.49002 0.91883 RFO step: Lambda=-1.58349986D-08. 1 2 0.00062656 0.00000031 0.00000029 0.00000023 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 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 2.83333 2.80121 2.82682 2.64361 2.36815 2.92844 2.90375 2.09927 2.92838 2.08484 2.09208 2.91732 2.09483 2.09869 2.91360 2.08580 2.08866 2.09854 2.08528 2.92130 2.09184 2.09815 2.88820 2.09320 2.09212 2.09014 2.08961 2.87369 2.91741 2.08827 2.09746 2.91523 2.09174 2.08880 2.09120 2.09097 2.08816 1.89637 2.02719 1.84700 1.90847 1.85413 2.00273 1.92891 1.91559 1.80712 1.95693 1.91820 1.97038 1.92265 1.88791 1.97125 1.89081 1.89741 1.91563 1.91653 1.86924 1.77622 1.97148 1.92669 1.96763 1.92609 1.89405 1.84236 1.91457 1.87526 1.93728 1.98789 1.90385 1.96219 1.89178 1.90668 1.92565 1.91389 1.86071 1.94810 1.92199 1.91743 1.90335 1.90543 1.86559 1.86978 1.89414 1.89267 1.96018 1.95938 1.88574 1.97194 1.89979 1.87346 1.94938 1.91330 1.85050 2.14454 1.93168 2.20681 1.95366 1.90741 1.90085 1.91936 1.92695 1.85274 1.93887 1.94427 1.93835 1.87929 1.88010 1.88016 -0.04714 -2.21315 2.00389 -0.36646 1.72190 -2.49383 3.08675 0.96648 -1.07795 0.02681 -3.09685 0.43666 2.56589 -1.61688 2.54244 -1.61151 0.48890 -1.56355 0.56569 2.66610 -1.08781 1.03805 3.06368 3.12380 -1.03352 0.99210 0.93960 3.06547 -1.19209 -0.64281 -2.75698 1.40210 -2.76304 1.40598 -0.71813 1.40762 -0.70655 -2.83065 3.09429 0.96097 -1.06005 0.98247 -1.15086 3.11131 -1.06796 3.08190 1.06088 0.62591 -1.44740 2.67892 2.74275 0.66945 -1.48742 -1.41944 2.79044 0.63357 3.12426 1.00757 -1.04273 -1.04489 3.12160 1.07130 0.99951 -1.11718 3.11570 -3.14014 -1.06198 1.06716 -1.01267 1.06549 -3.08855 1.01990 3.09805 -1.05598 -2.75330 0.40701 -0.57717 2.58314 1.41852 -1.70436 -3.04218 1.11039 -0.90652 1.09213 -1.03848 -3.05539 -0.95358 -3.08420 1.18208 1.05545 -1.03967 -3.13555 -3.10397 1.08409 -1.01178 -1.06525 3.12281 1.02694 0.00004 0.00001 -0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00018 0.00015 -0.00018 0.00004 -0.00003 -0.00015 -0.00007 0.00002 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00010 -0.00017 0.00006 0.00014 -0.00006 0.00011 -0.00012 0.00009 -0.00004 0.00010 -0.00008 0.00003 0.00002 -0.00006 0.00005 -0.00003 0.00001 0.00001 0.00002 0.00006 -0.00008 0.00004 0.00000 -0.00003 0.00005 -0.00018 0.00004 0.00003 0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00003 0.00001 0.00001 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0.00011 -0.00001 -0.00006 -0.00002 0.00011 0.00006 0.00010 0.00043 0.00039 0.00042 0.00053 0.00049 0.00051 0.00045 0.00041 0.00043 0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00003 -0.00006 -0.00002 0.00004 0.00000 0.00004 -0.00002 0.00002 -0.00004 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00004 -0.00001 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00008 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00003 -0.00003 0.00007 0.00001 0.00000 0.00006 -0.00006 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00040 0.00040 0.00042 -0.00037 -0.00035 -0.00035 -0.00038 -0.00033 -0.00035 -0.00010 -0.00010 -0.00028 -0.00031 -0.00035 -0.00024 -0.00028 -0.00032 -0.00023 -0.00027 -0.00031 -0.00012 -0.00009 -0.00008 -0.00014 -0.00011 -0.00011 -0.00017 -0.00014 -0.00013 0.00006 0.00008 0.00007 0.00009 0.00011 0.00010 0.00013 0.00015 0.00013 -0.00009 -0.00009 -0.00009 -0.00012 -0.00012 -0.00012 -0.00010 -0.00010 -0.00010 0.00019 0.00010 0.00015 0.00015 0.00006 0.00012 0.00015 0.00006 0.00011 -0.00018 -0.00019 -0.00018 -0.00020 -0.00021 -0.00020 -0.00016 -0.00017 -0.00016 0.00005 -0.00001 0.00003 0.00007 0.00002 0.00005 0.00004 -0.00001 0.00002 -0.00005 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00003 -0.00004 -0.00005 -0.00002 0.00072 0.00068 0.00071 0.00075 0.00072 0.00075 0.00068 0.00065 0.00068 0.00022 0.00013 -0.00014 0.00003 -0.00004 -0.00015 -0.00005 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00008 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00007 -0.00008 -0.00014 0.00000 0.00012 -0.00003 0.00010 -0.00008 0.00007 -0.00002 0.00006 -0.00003 0.00000 0.00005 -0.00005 0.00005 -0.00002 -0.00004 0.00001 -0.00002 0.00005 -0.00004 0.00005 0.00001 -0.00004 0.00005 -0.00010 0.00002 0.00002 0.00001 0.00000 -0.00007 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00009 0.00001 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 0.00004 0.00009 -0.00009 0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00013 -0.00004 -0.00009 0.00002 -0.00009 0.00007 0.00005 0.00009 0.00000 -0.00002 -0.00002 -0.00010 0.00006 0.00002 -0.00004 0.00001 -0.00003 -0.00003 -0.00108 -0.00109 -0.00115 0.00078 0.00078 0.00073 -0.00001 0.00008 0.00003 -0.00003 0.00006 0.00094 0.00100 0.00103 0.00079 0.00084 0.00088 0.00100 0.00105 0.00109 -0.00013 -0.00016 -0.00015 0.00000 -0.00004 -0.00002 -0.00015 -0.00018 -0.00016 -0.00050 -0.00057 -0.00052 -0.00057 -0.00064 -0.00059 -0.00058 -0.00065 -0.00060 -0.00037 -0.00033 -0.00037 -0.00032 -0.00028 -0.00032 -0.00030 -0.00026 -0.00030 -0.00016 -0.00008 -0.00010 -0.00009 -0.00001 -0.00003 -0.00011 -0.00003 -0.00005 -0.00073 -0.00074 -0.00070 -0.00076 -0.00077 -0.00074 -0.00072 -0.00072 -0.00069 -0.00024 -0.00026 -0.00034 -0.00020 -0.00022 -0.00030 -0.00027 -0.00028 -0.00036 -0.00006 0.00003 0.00013 0.00022 0.00000 0.00009 0.00013 0.00006 0.00014 0.00001 -0.00006 0.00002 0.00007 0.00000 0.00008 0.00115 0.00108 0.00113 0.00128 0.00121 0.00126 0.00113 0.00106 0.00111 2.83354 2.80134 2.82668 2.64365 2.36811 2.92830 2.90370 2.09928 2.92835 2.08484 2.09209 2.91733 2.09483 2.09868 2.91355 2.08580 2.08867 2.09852 2.08529 2.92129 2.09183 2.09815 2.88822 2.09321 2.09212 2.09016 2.08961 2.87369 2.91733 2.08826 2.09750 2.91521 2.09176 2.08881 2.09120 2.09098 2.08817 1.89632 2.02726 1.84692 1.90833 1.85413 2.00286 1.92889 1.91569 1.80703 1.95700 1.91818 1.97043 1.92261 1.88791 1.97129 1.89075 1.89746 1.91561 1.91650 1.86925 1.77620 1.97153 1.92666 1.96768 1.92610 1.89401 1.84242 1.91447 1.87528 1.93730 1.98790 1.90385 1.96212 1.89180 1.90669 1.92565 1.91391 1.86074 1.94819 1.92200 1.91741 1.90331 1.90541 1.86557 1.86976 1.89418 1.89275 1.96010 1.95939 1.88572 1.97198 1.89978 1.87342 1.94952 1.91326 1.85041 2.14455 1.93159 2.20688 1.95371 1.90750 1.90084 1.91934 1.92693 1.85264 1.93893 1.94429 1.93830 1.87930 1.88007 1.88013 -0.04821 -2.21425 2.00274 -0.36567 1.72268 -2.49310 3.08674 0.96656 -1.07792 0.02678 -3.09679 0.43760 2.56689 -1.61585 2.54322 -1.61067 0.48978 -1.56255 0.56674 2.66719 -1.08794 1.03789 3.06353 3.12379 -1.03356 0.99208 0.93946 3.06529 -1.19226 -0.64332 -2.75755 1.40157 -2.76361 1.40534 -0.71872 1.40704 -0.70720 -2.83126 3.09392 0.96064 -1.06042 0.98215 -1.15113 3.11099 -1.06827 3.08164 1.06058 0.62575 -1.44748 2.67882 2.74266 0.66943 -1.48745 -1.41955 2.79041 0.63352 3.12353 1.00683 -1.04344 -1.04566 3.12083 1.07056 0.99879 -1.11790 3.11501 -3.14038 -1.06224 1.06683 -1.01287 1.06527 -3.08884 1.01963 3.09777 -1.05635 -2.75336 0.40704 -0.57704 2.58337 1.41851 -1.70427 -3.04205 1.11045 -0.90638 1.09214 -1.03854 -3.05537 -0.95351 -3.08420 1.18215 1.05660 -1.03860 -3.13442 -3.10269 1.08529 -1.01053 -1.06412 3.12387 1.02805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002626 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.744088e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 12 14 14 14 15 15 15 4 8 11 13 13 5 6 16 7 17 18 9 19 20 8 21 22 23 24 10 25 26 11 27 28 29 30 13 14 31 32 15 33 34 35 36 37 1.4993 1.4823 1.4959 1.3989 1.2532 1.5497 1.5366 1.1109 1.5496 1.1032 1.1071 1.5438 1.1085 1.1106 1.5418 1.1038 1.1053 1.1105 1.1035 1.5459 1.107 1.1103 1.5284 1.1077 1.1071 1.1061 1.1058 1.5207 1.5438 1.1051 1.1099 1.5427 1.1069 1.1053 1.1066 1.1065 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 1 1 1 5 5 6 4 4 4 7 7 17 4 4 4 9 9 19 5 5 5 8 8 21 1 1 1 7 7 23 6 6 6 10 10 25 9 9 9 11 11 27 2 2 2 10 10 29 13 13 13 14 14 31 2 2 3 12 12 12 15 15 33 14 14 14 35 35 36 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 14 14 14 14 14 14 15 15 15 15 15 15 8 13 5 6 16 6 16 16 7 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 3 12 12 15 33 34 33 34 34 35 36 37 36 37 37 108.6543 116.1494 105.8253 109.3471 106.2337 114.7483 110.5187 109.7551 103.5403 112.1238 109.9048 112.8944 110.1596 108.1692 112.944 108.3352 108.7137 109.7576 109.8094 107.0995 101.77 112.9576 110.3913 112.7369 110.3569 108.5213 105.5596 109.697 107.4445 110.9979 113.8977 109.0827 112.4253 108.3913 109.2446 110.3318 109.6575 106.611 111.6181 110.1218 109.8604 109.0541 109.1731 106.8906 107.1307 108.5263 108.4417 112.3102 112.2642 108.0448 112.9841 108.85 107.3416 111.6915 109.6241 106.0261 122.8729 110.6771 126.441 111.9365 109.2867 108.9105 109.9713 110.4061 106.154 111.0892 111.3983 111.0591 107.6751 107.7217 107.7251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 13 13 13 11 11 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 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 6 6 6 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 14 14 31 31 32 32 13 13 13 31 31 31 32 32 32 12 12 12 33 33 33 34 34 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 4 4 4 8 8 8 11 11 11 13 13 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 6 16 7 23 24 10 29 30 3 12 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 10 25 26 10 25 26 10 25 26 1 23 24 1 23 24 1 23 24 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29 30 2 3 2 3 2 3 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 -2.7007 -126.8043 114.8142 -20.9963 98.6579 -142.886 176.858 55.3751 -61.762 1.5363 -177.4364 25.0187 147.0149 -92.6405 145.671 -92.3328 28.0118 -89.5847 32.4116 152.7561 -62.327 59.4762 175.5359 178.9803 -59.2165 56.8432 53.8353 175.6385 -68.3018 -36.8304 -157.9634 80.3342 -158.3104 80.5566 -41.1458 80.6509 -40.4821 -162.1845 177.29 55.0595 -60.7363 56.2913 -65.9392 178.265 -61.1898 176.5798 60.784 35.8617 -82.93 153.4906 157.1481 38.3564 -85.223 -81.3278 159.8805 36.301 179.0067 57.7294 -59.7442 -59.8679 178.8547 61.3811 57.2677 -64.0097 178.5167 -179.9168 -60.8472 61.144 -58.0215 61.0481 -176.9607 58.4358 177.5054 -60.5034 -157.7526 23.32 -33.0693 148.0033 81.275 -97.6524 -174.3041 63.6207 -51.9397 62.5745 -59.5007 -175.0611 -54.6363 -176.7116 67.7281 60.4727 -59.569 -179.6537 -177.8446 62.1137 -57.971 -61.0346 178.9238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.483613 0.000000 3.432938 5.142631 6.928478 2.165537 2.815626 1.110578 4.245304 4.378791 2.186023 2.827384 4.232666 7.426810 6.450415 8.869986 9.941026 2.555767 3.003594 2.789948 1.784995 0.000000 3.369393 9.485921 11.015016 3.410419 2.225744 4.592279 1.103757 2.216063 5.857387 7.083274 8.345529 11.857365 10.745691 13.158279 14.342247 3.989222 2.744430 2.466540 4.512799 4.982410 0.000000 2.840311 9.158713 10.414188 2.845663 2.194661 4.342167 1.105270 2.187329 5.342946 6.774251 7.860300 11.561006 10.316795 12.821185 14.096646 2.933544 2.471574 3.093319 4.669849 4.762228 1.793029 0.000000 2.130767 7.984205 9.420249 3.002680 2.842172 3.772100 2.199419 1.110498 4.677040 5.771094 6.882608 10.290991 9.175319 11.463976 12.684528 3.895376 3.907233 2.816482 3.373657 4.603698 2.460794 3.093252 0.000000 2.096597 8.632823 9.719666 3.281444 3.372125 4.477534 2.230092 1.103484 5.096639 6.448038 7.338511 10.972309 9.697997 12.068136 13.403065 3.722236 4.244625 3.884798 4.482591 5.346540 2.778025 2.457481 1.803370 0.000000 2.610412 4.159522 5.270052 2.759241 4.225676 2.164932 4.860772 4.022276 1.106953 2.191860 2.798837 6.509369 5.190783 7.642844 8.992026 3.025345 4.920439 4.473412 2.537902 3.088109 5.804809 5.267126 4.277843 4.544407 0.000000 3.421715 4.135951 5.197935 2.818653 4.261368 2.178514 5.214668 4.857003 1.110294 2.185701 2.769136 6.449269 5.136203 7.691366 8.993117 2.564613 4.570501 4.675006 3.097141 2.519446 6.224668 5.416084 5.337736 5.456896 1.777864 0.000000 5.027743 2.643123 4.617812 4.253353 5.302280 2.804076 6.571554 6.266697 2.189713 1.107673 2.160602 4.835065 3.954407 6.303249 7.345823 4.477611 5.595707 5.189957 3.103774 2.609182 7.363610 7.085180 6.352291 7.100137 3.108242 2.552237 0.000000 4.525017 2.648206 4.658746 4.231295 5.299823 2.815668 6.316396 5.660729 2.185932 1.107103 2.161715 4.886572 3.989705 6.212105 7.317674 4.766560 5.911347 5.042200 2.578688 3.188482 7.038308 6.989673 5.512244 6.436269 2.539043 3.102177 1.779104 0.000000 5.665518 2.124256 2.666621 5.300026 6.716355 4.262745 7.694172 7.119326 2.831771 2.200623 1.106057 4.088514 2.692725 5.212723 6.558551 5.165014 7.056282 6.920269 4.795912 4.454829 8.664292 7.972848 7.403020 7.656386 3.186639 2.601697 2.538008 3.102125 0.000000 5.228158 2.122953 2.732879 5.287559 6.718938 4.273824 7.481682 6.594856 2.833305 2.199834 1.105772 4.141526 2.737392 5.093925 6.518780 5.425079 7.315002 6.812775 4.474162 4.821338 8.392967 7.893965 6.696534 7.048051 2.637303 3.151506 3.100705 2.535204 1.789915 0.000000 8.917217 2.477412 3.282336 8.627290 9.752045 7.191271 10.836687 10.135801 6.196535 4.704419 3.952829 1.105064 2.149314 2.205833 2.853457 8.920787 10.213263 9.476593 7.080122 7.243986 11.573341 11.443615 9.963520 10.807665 6.484357 6.590942 4.711414 4.538812 4.494008 4.302790 0.000000 9.425616 2.813567 3.026880 8.959646 10.133384 7.565570 11.309659 10.751270 6.487814 5.073805 4.163653 1.109929 2.133222 2.183191 2.761081 9.053193 10.437108 9.985472 7.695100 7.458856 12.124280 11.791597 10.741547 11.425318 6.929960 6.597146 4.855989 5.275152 4.270048 4.736303 1.769278 0.000000 10.068915 3.944878 3.079399 10.059092 11.358484 8.790242 12.248622 11.334773 7.536957 6.267176 5.071565 2.176579 2.831583 1.106901 2.184382 10.257172 11.907615 11.216527 8.743463 9.051883 13.060924 12.768576 11.213866 11.811592 7.527560 7.822196 6.573341 6.186287 5.437199 4.952012 2.535647 3.094178 0.000000 10.416897 4.093015 2.677454 10.249276 11.599079 9.013045 12.572041 11.786584 7.681594 6.467104 5.140374 2.170552 2.734532 1.105347 2.188776 10.270192 12.014313 11.570871 9.170303 9.148699 13.459256 12.978150 11.815940 12.270266 7.808470 7.724344 6.610743 6.673732 5.147829 5.222573 3.102531 2.555899 1.768567 0.000000 11.854510 5.187785 4.758648 11.479433 12.654507 10.077335 13.800636 13.160345 8.981248 7.554883 6.562830 2.828023 4.211897 2.198403 1.106615 11.596395 12.989307 12.458428 10.123269 9.999668 14.595359 14.309205 13.083238 13.796995 9.320130 9.115938 7.395657 7.621223 6.682858 6.925215 3.231347 2.574622 3.110064 2.552405 0.000000 11.537667 5.061393 4.996463 11.297525 12.420242 9.865098 13.492832 12.743618 8.846818 7.372105 6.500470 2.825553 4.270661 2.202214 1.106496 11.574568 12.877248 12.114050 9.722520 9.897606 14.213773 14.107098 12.526764 13.378107 9.075458 9.190588 7.349594 7.182775 6.903163 6.715613 2.674560 3.105124 2.558143 3.115448 1.786749 0.000000 12.373461 5.870467 5.053330 12.204477 13.447103 10.853399 14.462829 13.655508 9.667291 8.293295 7.171029 3.521399 4.741751 2.196808 1.105009 12.364270 13.897031 13.257812 10.827684 10.940986 15.261102 14.986837 13.530147 14.197599 9.814120 9.872297 8.352051 8.254277 7.386324 7.267258 3.860953 3.786282 2.525857 2.537192 1.786080 1.786022 0.000000 2.5448302 0.1219468 0.1201607 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= 182 183 183 183 183 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 7191 LenP2D= 22822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.82D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 182 182 182 182 182 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.834833187572 -694.971481672215 -0.136648484643 -695.093597591693 -0.122115919479 -694.237564159593 0.856033432101 -695.139149616816 -0.901585457223 -695.224932211872 -0.085782595056 -695.228453672282 -0.003521460410 -695.228832749261 -0.000379076979 -695.228877536638 -0.000044787376 -695.228947817095 -0.000070280457 -695.228947437508 0.000000379587 -695.228948012951 -0.000000575443 -695.228948038814 -0.000000025863 -695.228948055007 -0.000000016193 -695.228948056045 -0.000000001038 -695.228948056083 -0.000000000038 -695.228948056085 -0.000000000002 -695.228948056 17 6.928858521842e+02 -3.566281496695e+03 1.206273943188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 983040000 MDV= 804008071 LenX= 804008071 LenY= 803969994 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04449525e+00 -1.12167368e+00 -9.17250256e-02 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 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 1 1 -0.018268292 0.019800365 -0.005291085 -0.010945445 -0.019671147 -0.008586974 0.005376071 0.039779924 0.016334355 -0.011296779 -0.020839374 0.010091958 0.001924285 -0.013440063 0.001591941 -0.005493680 0.007814032 0.000147993 0.019052504 0.002240597 0.004908941 0.014281611 0.012615060 -0.015910520 -0.005398612 -0.003004667 -0.001695528 -0.004844582 -0.001657008 -0.000076989 0.031625057 0.007771520 0.005930097 -0.003209564 0.007950816 0.003193191 -0.021473896 -0.032604213 -0.014539817 -0.000781315 0.001750917 0.000025584 -0.004009618 -0.000591167 -0.000175620 -0.001182271 -0.000731311 0.011592324 0.000664155 -0.004029525 0.004410997 -0.003832926 -0.004059859 -0.004702890 0.002609837 -0.002241045 -0.006532663 0.000120746 -0.006517520 0.004478796 0.005213138 -0.001301434 -0.003350232 0.003756608 0.001885737 0.005247468 0.003059131 -0.000138820 -0.010181945 0.002008332 0.007628014 0.000682410 0.004098102 0.005274465 -0.002538875 0.000377629 0.002744857 0.007928002 -0.001375171 -0.005720253 0.004589858 0.000324353 -0.000556699 -0.007035001 -0.000272993 0.005219783 0.006241378 0.000671701 0.007890533 -0.000897414 0.001785890 -0.005997338 -0.005491576 0.001677845 -0.008164712 -0.000356111 0.001845233 0.005923466 -0.001265624 0.000981165 0.002951080 0.005542467 -0.001508452 -0.007117629 0.002763772 -0.000524195 -0.002629488 -0.007258397 -0.007035600 0.001772106 0.000185732 0.039779924 0.009260200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.243780939680 -695.243833726837 -0.000052787156 -695.243833874764 -0.000000147927 -695.243833883934 -0.000000009170 -695.243833975177 -0.000000091243 -695.243833982903 -0.000000007726 -695.243833983125 -0.000000000222 -695.243833983166 -0.000000000041 -695.243833983 8 6.917375620327e+02 -3.529404665990e+03 1.188661729389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 983040000 MDV= 804008071 LenX= 804008071 LenY= 803969994 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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|36 H 1S|2S|37 H 1S|2S 1.13243 0.85934 0.94798 0.91340 1.09262 1.09719 1.20591 0.33201 0.34025 0.35832 1.13243 0.85925 0.95296 0.89803 0.97489 1.20503 1.23008 0.15526 0.41499 0.44293 1.13254 0.85916 0.97652 0.85578 1.31035 1.04060 1.02543 0.45167 0.26104 0.33149 1.17451 0.81403 0.74464 0.55462 0.89863 0.73465 0.89154 0.02051 0.04331 0.12857 1.17430 0.81421 0.72560 0.63286 0.85261 0.89211 0.91913 0.07464 0.15185 0.24479 1.17431 0.81416 0.72780 0.61584 0.86053 0.88784 0.91150 0.05068 0.16515 0.21138 1.17430 0.81425 0.72785 0.61728 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0.28153 0.51097 0.27994 0.51091 0.26668 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 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 H H -0.279444 -0.265848 -0.244580 -0.005000 -0.482098 -0.419175 -0.454844 -0.296341 -0.368400 -0.392852 -0.286031 -0.486945 0.256235 -0.350003 -0.683435 0.204412 0.231485 0.216601 0.209295 0.198737 0.225148 0.224913 0.189957 0.220646 0.234192 0.184649 0.205180 0.213878 0.224797 0.228419 0.238627 0.230914 0.209295 0.228275 0.207832 0.209093 0.222415 0.00000 1.00342311e+00 -1.16640401e+00 -3.27241510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5504 -2.9647 -0.8318 3.9983 -75.7027 -97.4198 -91.3618 1.8868 3.5605 -3.9438 12.4587 -9.2584 -3.2003 1.8868 3.5605 -3.9438 74.8410 5.3535 -7.4707 10.9850 -36.1809 -30.8727 14.1469 -0.7760 -6.4039 9.8084 -10095.5513 -454.0096 -293.2489 44.2928 -10.7920 -17.6921 -23.0034 2.5553 -8.7168 -1960.8245 -1865.0575 -126.7682 -73.7328 7.8684 0.2984 0 -695.243834 9.984E-9 1.248E-5 9.2627669,-6.8833958,-2.3793712,1.4027996,2.6471469,-2.9320865 C01 [X(C12H22O3)] 1.0034231 -1.166404 -0.3272415 @ -0.000013909 0.000036021 -0.000017019 0.000026381 0.000002830 0.000011529 0.000006436 -0.000023879 -0.000012055 0.000009545 -0.000053309 0.000019024 -0.000012842 0.000012437 0.000007878 0.000002736 -0.000000803 0.000004339 -0.000011712 0.000004171 -0.000010129 0.000022371 -0.000013406 -0.000000777 -0.000000232 0.000002351 0.000001595 0.000009052 0.000004353 0.000003485 -0.000037151 -0.000008410 -0.000019855 -0.000017568 0.000022003 -0.000030305 -0.000008412 0.000047719 0.000015358 0.000018635 -0.000032514 0.000006010 0.000012740 0.000000003 0.000004544 0.000004513 0.000006502 -0.000004051 -0.000000204 -0.000006439 0.000000271 0.000000014 -0.000001448 -0.000000182 -0.000000163 -0.000000529 -0.000002053 -0.000002995 0.000001629 0.000001226 0.000004902 -0.000003747 0.000002566 0.000000787 -0.000001452 0.000000761 -0.000001639 -0.000003493 -0.000000328 -0.000001216 -0.000000599 -0.000003403 0.000001093 -0.000001790 -0.000003096 -0.000001136 0.000001577 -0.000001152 -0.000002579 -0.000003159 0.000000609 -0.000001080 -0.000000518 -0.000000185 0.000006096 -0.000001531 0.000003507 0.000002383 0.000003179 0.000002326 0.000005106 -0.000008222 0.000013356 -0.000002454 -0.000008563 0.000004166 -0.000010003 0.000018246 0.000002058 0.000002847 0.000003926 -0.000000820 -0.000009907 0.000005966 0.000003921 -0.000000892 -0.000004175 0.000002731 0.000000459 0.000005075 -0.000005850 192.12659999999994 AuxInfo=1/0/N:15,14,9,10,7,12,6,5,11,8,4,13,3,1,2/CRV:12.3,13.1/rA:37OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;s2s10;;s2s3s12;s12;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000227189 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,9,10,7,12,6,5,11,8,4,13,3,1,2/CRV:12.3,13.1/rA:37OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;s2s10;;s2s3s12;s12;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19064.inp" -scrdir="/scratch/" chk=000227189-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 000227189 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 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 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 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 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 (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| 0.000275 0.000054 0.101616 0.028292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.536069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.7615280255 194 448 194 59 59 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 37 37 37 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,9,10,7,12,6,5,11,8,4,13,3,1,2/CRV:12.3,13.1/rA:37OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;s2s10;;s2s3s12;s12;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.667632 0.000000 7.873449 2.330357 0.000000 1.499332 6.349119 7.763602 0.000000 2.432425 7.599774 9.190526 1.549665 0.000000 2.477021 5.000621 6.664067 1.536599 2.599288 0.000000 2.408445 8.653517 10.076631 2.434605 1.549632 3.771105 0.000000 1.482335 7.987845 9.282795 2.422207 2.398597 3.560504 1.541809 0.000000 3.016322 3.829080 5.221058 2.567858 3.971239 1.543782 4.927216 4.403786 0.000000 4.408779 2.433195 4.247591 3.943418 5.166905 2.567844 6.249164 5.705644 1.545884 0.000000 5.365009 1.495887 2.753915 5.110625 6.480312 3.922818 7.441358 6.754927 2.542946 1.528368 0.000000 9.046474 2.402472 2.479288 8.747879 9.970795 7.375125 11.046518 10.352358 6.227424 4.817686 3.791975 0.000000 7.780581 1.398940 1.253171 7.552113 8.875515 6.284463 9.873331 9.141391 4.988444 3.733605 2.457485 1.520690 0.000000 10.219462 3.745356 2.937619 10.051643 11.333702 8.736901 12.328689 11.531472 7.500796 6.170880 4.986971 1.543828 2.555255 0.000000 11.532678 4.945175 4.436276 11.288750 12.492899 9.903441 13.557528 12.810442 8.771021 7.353872 6.313394 2.557869 3.919173 1.542675 0.000000 2.100790 6.536297 7.724629 1.110887 2.200534 2.179251 2.937348 3.095844 2.771214 4.233979 5.209467 8.909178 7.641033 10.187474 11.464518 0.000000 3.351809 8.047392 9.631869 2.215031 1.103247 3.148309 2.224571 3.379567 4.489169 5.644681 6.951162 10.385310 9.313234 11.790440 12.916583 2.423937 0.000000 2.959237 7.498518 9.287880 2.189812 1.107081 2.658977 2.193053 2.809222 4.166716 5.110114 6.537274 9.812372 8.836988 11.204411 12.281718 3.074968 1.790111 0.000000 2.696385 5.107782 6.945968 2.159090 2.827272 1.108536 3.875864 3.500916 2.183831 2.786921 4.215967 7.419630 6.444899 8.771433 9.877199 3.083092 3.571456 2.483613 0.000000 3.432938 5.142630 6.928478 2.165537 2.815626 1.110578 4.245304 4.378791 2.186023 2.827383 4.232666 7.426810 6.450415 8.869986 9.941026 2.555767 3.003594 2.789948 1.784995 0.000000 3.369394 9.485921 11.015016 3.410419 2.225744 4.592279 1.103758 2.216064 5.857388 7.083274 8.345529 11.857364 10.745692 13.158279 14.342247 3.989222 2.744430 2.466540 4.512800 4.982410 0.000000 2.840310 9.158712 10.414188 2.845663 2.194661 4.342167 1.105270 2.187329 5.342946 6.774251 7.860299 11.561005 10.316795 12.821184 14.096645 2.933543 2.471574 3.093320 4.669849 4.762228 1.793030 0.000000 2.130767 7.984206 9.420250 3.002680 2.842171 3.772101 2.199419 1.110498 4.677041 5.771095 6.882609 10.290991 9.175319 11.463976 12.684528 3.895376 3.907232 2.816482 3.373658 4.603698 2.460794 3.093252 0.000000 2.096597 8.632823 9.719666 3.281444 3.372125 4.477534 2.230092 1.103484 5.096639 6.448038 7.338511 10.972309 9.697997 12.068136 13.403065 3.722236 4.244625 3.884798 4.482591 5.346540 2.778025 2.457481 1.803370 0.000000 2.610412 4.159522 5.270052 2.759241 4.225675 2.164932 4.860771 4.022276 1.106953 2.191860 2.798837 6.509369 5.190784 7.642844 8.992026 3.025345 4.920438 4.473412 2.537902 3.088109 5.804809 5.267125 4.277843 4.544407 0.000000 3.421715 4.135951 5.197935 2.818653 4.261368 2.178514 5.214668 4.857003 1.110295 2.185701 2.769137 6.449269 5.136203 7.691366 8.993117 2.564613 4.570500 4.675007 3.097141 2.519446 6.224668 5.416084 5.337737 5.456896 1.777864 0.000000 5.027743 2.643123 4.617812 4.253353 5.302280 2.804075 6.571554 6.266698 2.189712 1.107673 2.160601 4.835065 3.954407 6.303248 7.345822 4.477611 5.595706 5.189957 3.103774 2.609182 7.363610 7.085180 6.352291 7.100137 3.108242 2.552237 0.000000 4.525017 2.648205 4.658746 4.231295 5.299823 2.815668 6.316396 5.660729 2.185932 1.107103 2.161714 4.886571 3.989705 6.212105 7.317674 4.766560 5.911347 5.042200 2.578688 3.188482 7.038309 6.989673 5.512245 6.436269 2.539043 3.102178 1.779104 0.000000 5.665518 2.124255 2.666620 5.300027 6.716355 4.262745 7.694173 7.119327 2.831771 2.200623 1.106057 4.088513 2.692725 5.212722 6.558550 5.165014 7.056282 6.920269 4.795912 4.454829 8.664292 7.972848 7.403021 7.656387 3.186640 2.601697 2.538007 3.102125 0.000000 5.228158 2.122953 2.732879 5.287560 6.718938 4.273824 7.481682 6.594856 2.833305 2.199834 1.105772 4.141526 2.737392 5.093925 6.518779 5.425079 7.315002 6.812776 4.474162 4.821338 8.392967 7.893965 6.696535 7.048052 2.637304 3.151506 3.100704 2.535205 1.789915 0.000000 8.917217 2.477412 3.282337 8.627290 9.752044 7.191271 10.836687 10.135800 6.196534 4.704419 3.952828 1.105065 2.149314 2.205833 2.853457 8.920787 10.213262 9.476592 7.080121 7.243985 11.573340 11.443614 9.963520 10.807665 6.484357 6.590942 4.711413 4.538811 4.494007 4.302790 0.000000 9.425616 2.813567 3.026880 8.959646 10.133383 7.565569 11.309658 10.751270 6.487813 5.073805 4.163652 1.109929 2.133222 2.183191 2.761081 9.053193 10.437107 9.985472 7.695099 7.458855 12.124280 11.791597 10.741548 11.425318 6.929960 6.597146 4.855989 5.275151 4.270047 4.736303 1.769278 0.000000 10.068915 3.944878 3.079400 10.059093 11.358484 8.790242 12.248623 11.334773 7.536957 6.267176 5.071566 2.176580 2.831583 1.106901 2.184382 10.257173 11.907615 11.216528 8.743463 9.051883 13.060925 12.768576 11.213866 11.811593 7.527561 7.822197 6.573341 6.186287 5.437199 4.952012 2.535648 3.094179 0.000000 10.416897 4.093015 2.677454 10.249277 11.599079 9.013044 12.572041 11.786584 7.681593 6.467104 5.140373 2.170552 2.734531 1.105347 2.188776 10.270191 12.014312 11.570872 9.170302 9.148699 13.459256 12.978150 11.815941 12.270266 7.808471 7.724345 6.610742 6.673732 5.147829 5.222572 3.102531 2.555900 1.768567 0.000000 11.854511 5.187786 4.758648 11.479433 12.654508 10.077335 13.800636 13.160345 8.981248 7.554884 6.562830 2.828023 4.211897 2.198403 1.106615 11.596395 12.989306 12.458428 10.123269 9.999668 14.595359 14.309205 13.083238 13.796995 9.320131 9.115938 7.395657 7.621223 6.682858 6.925215 3.231348 2.574622 3.110064 2.552406 0.000000 11.537668 5.061394 4.996463 11.297526 12.420243 9.865098 13.492832 12.743618 8.846818 7.372105 6.500470 2.825554 4.270661 2.202214 1.106496 11.574569 12.877248 12.114050 9.722520 9.897606 14.213774 14.107098 12.526765 13.378108 9.075458 9.190589 7.349594 7.182775 6.903163 6.715613 2.674561 3.105124 2.558143 3.115448 1.786749 0.000000 12.373462 5.870468 5.053330 12.204478 13.447103 10.853399 14.462830 13.655509 9.667291 8.293296 7.171029 3.521400 4.741751 2.196809 1.105010 12.364270 13.897031 13.257813 10.827684 10.940986 15.261103 14.986837 13.530148 14.197599 9.814120 9.872297 8.352051 8.254278 7.386324 7.267259 3.860954 3.786283 2.525858 2.537192 1.786081 1.786022 0.000000 C12H22O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,9,10,7,12,6,5,11,8,4,13,3,1,2/CRV:12.3,13.1/rA:37OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;s2s10;;s2s3s12;s12;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5448299 0.1219468 0.1201607 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= 9045 NPrTT= 44932 LenC2= 7191 LenP2D= 22822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.82D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 182 182 182 182 182 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.873850772004 -694.996724338842 -0.122873566838 -695.074080365649 -0.077356026807 -694.462371857913 0.611708507736 -695.188615759020 -0.726243901107 -695.226387199153 -0.037771440133 -695.243062169974 -0.016674970821 -695.243676608684 -0.000614438710 -695.243713417605 -0.000036808920 -695.243771959026 -0.000058541421 -695.243772096223 -0.000000137198 -695.243772158655 -0.000000062431 -695.243772202067 -0.000000043412 -695.243772207353 -0.000000005286 -695.243772207435 -0.000000000082 -695.243772207461 -0.000000000026 -695.243772207452 0.000000000009 -695.243772207 17 6.917376296273e+02 -3.529404779466e+03 1.188661849605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616294. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 1.31D+02 3.68D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 3.05D+01 1.17D+00. 111 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 1.07D-01 2.81D-02. 111 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 2.46D-05 3.59D-04. 48 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 1.47D-09 2.87D-06. 3 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 1.15D-13 2.93D-08. 1 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 9.94D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 496 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.638 -1.018 121.563 -1.750 -0.738 112.068 221.531 5.707 217.952 -7.261 -10.219 192.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1617.800S Mon Jan 8 05:06:32 2018 -18.79611 -18.75194 -18.74760 -10.01914 -9.94598 -9.94307 -9.93673 -9.90690 -9.90285 -9.90194 -9.89468 -9.89299 -9.89282 -9.89040 -9.88267 -0.99693 -0.91988 -0.91943 -0.73274 -0.71988 -0.71059 -0.69054 -0.65117 -0.62681 -0.57905 -0.53973 -0.53364 -0.52165 -0.50683 -0.49013 -0.44889 -0.43743 -0.43711 -0.42702 -0.41888 -0.39932 -0.39597 -0.38117 -0.37388 -0.36605 -0.35811 -0.35049 -0.34697 -0.34362 -0.32480 -0.31624 -0.31247 -0.30625 -0.30191 -0.29650 -0.29270 -0.28881 -0.28482 -0.28347 -0.27958 -0.25638 -0.24831 -0.21843 -0.19065 -0.03717 0.05515 0.06521 0.08150 0.08559 0.09096 0.09336 0.10479 0.10772 0.11167 0.11687 0.12819 0.13122 0.13746 0.14354 0.14672 0.14987 0.15675 0.16212 0.16511 0.17337 0.17695 0.17887 0.18112 0.19223 0.19877 0.20326 0.20794 0.21115 0.21732 0.22196 0.22248 0.23091 0.24087 0.24400 0.24587 0.25133 0.25786 0.26420 0.27264 0.27670 0.27997 0.28954 0.30335 0.30598 0.31560 0.31589 0.31874 0.33100 0.34236 0.34394 0.35315 0.36322 0.36762 0.38756 0.39224 0.40139 0.40892 0.42140 0.43299 0.44407 0.44903 0.45560 0.47043 0.48218 0.48706 0.49674 0.50222 0.51329 0.52270 0.53606 0.56318 0.58202 0.66045 0.67721 0.71831 0.73649 0.77972 0.83415 0.84174 0.85834 0.86588 0.88273 0.89342 0.89734 0.92087 0.93952 0.95508 0.95849 0.96159 0.96655 0.97784 0.99567 1.02354 1.03026 1.03660 1.04406 1.05331 1.06625 1.08145 1.08610 1.11112 1.12387 1.13079 1.14249 1.15275 1.16113 1.18599 1.20817 1.21127 1.24141 1.25680 1.27304 1.31331 1.39937 1.41305 1.51338 1.65431 1.74633 1.75253 22.39707 22.45689 22.51087 22.54836 22.55027 22.59331 22.60994 22.63349 22.65513 22.66180 22.66863 22.68520 41.51350 41.55102 41.55648 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 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 H H -0.279463 -0.265872 -0.244618 -0.005018 -0.482219 -0.419131 -0.454662 -0.296371 -0.368346 -0.392806 -0.286087 -0.486878 0.256297 -0.349976 -0.683407 0.204397 0.231488 0.216625 0.209286 0.198725 0.225131 0.224876 0.189973 0.220633 0.234181 0.184632 0.205172 0.213874 0.224811 0.228418 0.238603 0.230888 0.209283 0.228258 0.207818 0.209078 0.222408 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 -0.279463 -0.265872 -0.244618 0.199378 -0.034105 -0.011121 -0.004656 0.114235 0.050467 0.026240 0.167142 -0.017387 0.256297 0.087565 -0.044103 0.00000 -9.94980779e-01 -1.20797426e+00 1.58774491e-01 1.85637573e+02 -1.01772304e+00 1.21562953e+02 -1.74985573e+00 -7.37898460e-01 1.12068496e+02 -28.1999 -7.4728 -4.4731 -0.0009 0.0007 0.0010 8.6882 23.1719 26.9921 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.8546 20.8499 26.5022 32.9361 46.5843 62.2667 72.3316 91.3748 118.7968 124.5376 168.2841 177.5496 200.4402 228.7775 235.2115 273.2064 329.1398 364.9607 386.9321 464.6749 489.5799 560.2932 567.2709 636.8797 686.3784 725.6527 737.8576 756.2223 801.3128 854.9610 857.9282 869.5648 878.6149 887.1753 902.9896 918.3447 924.5249 951.6878 1005.1118 1018.6809 1033.2346 1046.3111 1055.2086 1074.1993 1088.5543 1093.2097 1109.6819 1111.8945 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