Gaussian 09 GINC-KIMIK2068 CBGUSER 000228578 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.17910319999987 0 1 AuxInfo=1/0/N:12,8,9,6,16,13,17,19,11,18,14,15,7,20,4,10,5,1,2,3/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:39FOO1CCCC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s5;s7;s6;s7;s11;s14;s13s15;s14;s15;s17;s1s18s19;s4;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s13;s16;s17;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13675.inp" -scrdir="/scratch/" chk=000228578.chk nprocshared=4 mem=3GB #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 000228578 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 10 37 10 5 6 7 21 8 9 10 12 22 23 11 13 24 25 26 27 28 29 14 30 31 32 33 16 34 15 17 16 18 35 19 36 20 38 20 39 1.3352 1.3811 0.9931 1.207 1.5633 1.5437 1.5141 1.127 1.5347 1.5298 1.5394 1.5259 1.1088 1.1081 1.3784 1.4311 1.098 1.0965 1.0982 1.0991 1.0968 1.0966 1.4288 1.0898 1.0977 1.0962 1.096 1.3709 1.0909 1.4202 1.4336 1.431 1.4299 1.0896 1.3718 1.0905 1.3719 1.0885 1.4247 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 12 12 22 4 4 11 5 5 5 24 24 25 5 5 5 27 27 28 2 2 3 7 7 14 6 6 6 31 31 32 7 7 16 11 11 15 14 14 16 13 13 15 14 14 19 15 15 20 17 17 20 1 1 18 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 37 6 7 21 7 21 21 8 9 10 9 10 10 12 22 23 22 23 23 11 13 13 24 25 26 25 26 26 27 28 29 28 29 29 3 5 5 14 30 30 31 32 33 32 33 33 16 34 34 15 17 17 16 18 18 15 35 35 19 36 36 20 38 38 20 39 39 18 19 19 112.5497 112.1103 111.2492 106.133 111.9793 106.7951 108.2205 110.8938 113.2926 107.9216 110.2863 106.552 107.5835 111.7567 109.7602 110.4538 109.2671 109.8033 105.61 119.8644 120.8415 119.2924 111.6679 111.8449 111.1059 107.5343 107.4872 106.9535 111.4702 112.2204 111.1908 106.3639 107.2801 108.0481 118.7983 110.7564 130.4422 121.0283 120.7554 118.2163 111.6354 111.7934 111.1438 107.2277 107.4201 107.3798 120.9123 118.6264 120.4591 119.2972 121.2253 119.4776 118.8515 119.6328 121.5156 120.6154 120.8139 118.5704 120.8932 118.5711 120.5357 118.207 119.6074 122.1856 118.1747 121.8019 120.0234 119.1762 117.2091 123.6147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 6 6 6 7 7 7 21 21 21 5 5 5 7 7 7 21 21 21 5 5 6 6 21 21 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 8 8 9 9 4 4 4 22 22 22 23 23 23 4 4 13 13 4 4 11 11 7 7 30 30 7 7 34 34 11 11 17 17 11 11 15 15 14 14 18 18 14 14 16 16 14 14 36 36 15 15 38 38 17 17 39 39 2 2 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 5 8 9 10 8 9 10 8 9 10 12 22 23 12 22 23 12 22 23 11 13 11 13 11 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 3 2 3 2 3 31 32 33 31 32 33 31 32 33 14 30 14 30 16 34 16 34 15 17 15 17 15 35 15 35 16 18 16 18 19 36 19 36 13 35 13 35 20 38 20 38 20 39 20 39 1 19 1 19 1 18 1 18 0.2796 -179.1402 -176.2257 59.1363 -59.8699 57.5158 -67.1222 173.8716 -59.9822 175.3798 56.3735 171.0662 49.675 -66.3746 -63.0725 175.5362 59.4866 55.2231 -66.1681 177.7823 -98.4508 82.0252 135.2185 -44.3055 17.7731 -161.7509 57.2879 177.8539 -62.7083 -176.3879 -55.8218 63.6159 -59.91 60.6561 -179.9062 -174.0602 -54.8705 66.2818 60.9735 -179.8369 -58.6845 -54.8595 64.3302 -174.5175 -55.5391 125.129 63.6139 -115.7179 -178.1172 2.551 59.3229 -60.7919 179.2377 -179.001 60.8842 -59.0862 -63.6071 176.2782 56.3077 179.9027 -0.1039 -0.566 179.4275 -179.8974 0.6399 0.5759 -178.8868 0.1513 -179.8538 -179.8423 0.1525 -0.1608 -179.984 179.2921 -0.5311 0.2641 -179.8751 -179.7309 0.1299 179.8944 -0.1408 -0.1108 179.8541 -0.2571 179.5701 179.8848 -0.288 -0.0663 179.9672 179.7907 -0.1758 0.0266 179.9922 -179.9375 0.0281 179.9829 -0.0197 -0.0515 179.9459 -179.9626 0.04 0.0712 -179.9262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11131 LenP2D= 36192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.19D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00248 0.00271 0.00306 0.00354 0.00392 0.00770 0.01571 0.01703 0.01731 0.01739 0.01927 0.01935 0.01940 0.01976 0.02044 0.02065 0.02065 0.02111 0.02126 0.02175 0.02250 0.02283 0.03438 0.04006 0.04354 0.04762 0.04906 0.04969 0.05289 0.05487 0.05520 0.05574 0.05625 0.05663 0.05758 0.05857 0.06186 0.08408 0.12240 0.13975 0.15247 0.15372 0.15778 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16022 0.16040 0.16173 0.16235 0.19052 0.19756 0.20515 0.22132 0.22269 0.22809 0.23447 0.24227 0.24493 0.24752 0.24981 0.25262 0.26192 0.27380 0.28067 0.28863 0.29164 0.29659 0.29838 0.31061 0.32482 0.32740 0.33453 0.33736 0.33900 0.33918 0.33993 0.34049 0.34074 0.34116 0.34145 0.34374 0.34757 0.34815 0.34857 0.34865 0.34958 0.35340 0.36526 0.38651 0.39072 0.39468 0.39914 0.40938 0.41936 0.47325 0.47972 0.48348 0.49000 0.49439 0.49857 0.50873 0.94835 RFO step: Lambda=-5.72849712D-08. 1 2 0.00077502 0.00000058 0.00000049 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.66682 2.66220 1.88107 2.36388 3.01466 2.94012 2.89269 2.09382 2.94512 2.92301 2.90225 2.91745 2.09314 2.09126 2.64806 2.71975 2.08494 2.08875 2.08495 2.08537 2.08435 2.08412 2.70788 2.07444 2.08774 2.09061 2.08852 2.63521 2.06909 2.73952 2.71229 2.70861 2.70927 2.07180 2.63790 2.07080 2.62264 2.06808 2.68854 2.06661 1.89764 1.95982 1.96485 1.82919 1.96366 1.86506 1.87075 1.92212 1.98118 1.88075 1.91163 1.87424 1.89043 1.96869 1.90102 1.92906 1.90193 1.90981 1.84929 2.09942 2.12635 2.05731 1.94227 1.93034 1.91475 1.89062 1.89748 1.88715 1.92254 1.95582 1.92078 1.86784 1.89026 1.90478 2.10700 1.95494 2.22112 2.13312 2.08373 2.06633 1.94398 1.93528 1.93688 1.88004 1.88328 1.88188 2.12205 2.08350 2.07756 2.07813 2.12854 2.07652 2.06460 2.08515 2.13342 2.11105 2.09607 2.07606 2.11426 2.07793 2.09099 2.07116 2.11036 2.10167 2.06500 2.13260 2.08558 2.07836 2.05054 2.15428 0.00489 -3.12107 -3.03675 1.09600 -0.99743 1.00877 -1.14167 3.04808 -1.01861 3.11413 1.02070 2.94659 0.83259 -1.19231 -1.09830 3.07089 1.04599 0.95027 -1.16373 3.09456 -1.74756 1.41014 2.29997 -0.82551 0.25479 -2.87070 0.96443 3.06680 -1.13616 -3.12819 -1.02582 1.05440 -1.07893 1.02343 3.10365 -3.08729 -1.00997 1.11290 1.03972 3.11704 -1.04328 -0.99936 1.07796 -3.08235 -0.98902 2.16946 1.08122 -2.04348 -3.13893 0.01955 1.07154 -1.02192 -3.11301 -3.09816 1.09156 -0.99953 -1.08345 3.10627 1.01518 -3.14105 -0.00275 -0.01494 3.12336 3.13904 0.01091 0.01317 -3.11495 0.00577 -3.13770 -3.13257 0.00715 -0.00212 -3.13902 3.12605 -0.01085 0.00557 3.14059 -3.13421 0.00082 3.14154 0.00091 -0.00192 3.14063 -0.00730 3.12965 3.14105 -0.00518 0.00076 -3.14068 3.13551 -0.00592 0.00139 -3.14047 -3.14117 0.00016 3.14073 -0.00134 -0.00102 3.14009 3.14139 0.00027 0.00006 -3.14106 0.00004 0.00003 0.00000 0.00003 0.00006 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00022 -0.00014 -0.00007 -0.00003 0.00006 -0.00004 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00006 0.00005 0.00005 -0.00002 -0.00003 -0.00005 0.00005 0.00000 -0.00004 -0.00001 0.00006 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00022 -0.00028 -0.00048 -0.00051 -0.00039 -0.00050 -0.00053 -0.00041 -0.00041 -0.00044 -0.00032 0.00038 0.00047 0.00055 0.00035 0.00044 0.00052 0.00037 0.00046 0.00053 -0.00008 -0.00019 -0.00008 -0.00020 -0.00016 -0.00028 0.00020 0.00021 0.00019 0.00014 0.00015 0.00013 0.00029 0.00030 0.00028 -0.00017 -0.00014 -0.00010 -0.00011 -0.00008 -0.00004 -0.00036 -0.00032 -0.00028 -0.00188 -0.00242 -0.00194 -0.00248 -0.00173 -0.00227 0.00120 0.00123 0.00123 0.00105 0.00108 0.00108 0.00104 0.00107 0.00107 0.00000 -0.00011 0.00011 0.00000 0.00003 -0.00005 -0.00008 -0.00017 -0.00007 -0.00009 0.00004 0.00002 0.00002 -0.00005 0.00010 0.00004 0.00000 0.00002 0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00009 0.00000 0.00007 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00011 0.00006 0.00000 0.00003 0.00024 0.00003 -0.00004 -0.00010 -0.00014 -0.00004 0.00011 0.00003 -0.00003 0.00003 0.00003 0.00008 0.00006 0.00007 0.00004 0.00009 0.00005 0.00004 0.00003 0.00005 0.00004 0.00008 0.00007 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00007 0.00004 0.00001 0.00002 0.00005 0.00007 0.00000 0.00005 -0.00006 0.00003 -0.00003 -0.00004 -0.00001 0.00011 -0.00007 -0.00008 -0.00003 -0.00009 0.00008 0.00010 0.00002 0.00008 -0.00017 0.00004 -0.00005 0.00006 0.00003 0.00006 -0.00005 -0.00001 0.00005 -0.00002 -0.00010 0.00000 0.00004 0.00004 -0.00004 0.00004 -0.00010 0.00003 0.00002 0.00005 0.00020 -0.00010 -0.00009 -0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00003 0.00003 0.00005 -0.00001 -0.00003 -0.00005 0.00003 0.00002 -0.00005 0.00002 0.00003 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00005 0.00005 0.00000 -0.00005 0.00027 -0.00025 -0.00062 -0.00065 -0.00059 -0.00061 -0.00064 -0.00058 -0.00049 -0.00052 -0.00047 0.00013 0.00026 0.00030 0.00011 0.00024 0.00028 0.00009 0.00022 0.00026 0.00012 0.00015 0.00011 0.00014 0.00002 0.00005 0.00018 0.00020 0.00017 0.00015 0.00017 0.00014 0.00028 0.00029 0.00026 -0.00007 -0.00003 -0.00001 -0.00001 0.00003 0.00005 -0.00019 -0.00015 -0.00013 -0.00185 -0.00241 -0.00194 -0.00250 -0.00177 -0.00234 0.00106 0.00109 0.00110 0.00087 0.00090 0.00090 0.00091 0.00093 0.00094 0.00005 -0.00004 0.00002 -0.00007 -0.00006 -0.00009 -0.00003 -0.00005 -0.00001 -0.00004 0.00008 0.00005 0.00002 -0.00002 0.00005 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 2.66693 2.66226 1.88107 2.36392 3.01490 2.94015 2.89264 2.09372 2.94498 2.92298 2.90236 2.91748 2.09311 2.09128 2.64809 2.71983 2.08500 2.08883 2.08498 2.08546 2.08440 2.08416 2.70791 2.07449 2.08779 2.09068 2.08858 2.63524 2.06912 2.73953 2.71230 2.70863 2.70920 2.07184 2.63791 2.07082 2.62269 2.06814 2.68854 2.06667 1.89758 1.95985 1.96482 1.82916 1.96365 1.86518 1.87068 1.92204 1.98116 1.88066 1.91171 1.87435 1.89045 1.96877 1.90085 1.92910 1.90188 1.90987 1.84932 2.09948 2.12630 2.05730 1.94231 1.93032 1.91465 1.89062 1.89752 1.88719 1.92249 1.95587 1.92068 1.86787 1.89029 1.90483 2.10720 1.95484 2.22103 2.13311 2.08377 2.06630 1.94398 1.93527 1.93687 1.88002 1.88331 1.88189 2.12208 2.08346 2.07757 2.07813 2.12851 2.07655 2.06465 2.08513 2.13338 2.11100 2.09610 2.07608 2.11421 2.07795 2.09102 2.07120 2.11036 2.10163 2.06504 2.13262 2.08552 2.07841 2.05054 2.15424 0.00515 -3.12132 -3.03737 1.09535 -0.99803 1.00816 -1.14231 3.04750 -1.01911 3.11361 1.02023 2.94672 0.83285 -1.19201 -1.09818 3.07113 1.04627 0.95036 -1.16351 3.09482 -1.74744 1.41029 2.30008 -0.82537 0.25481 -2.87065 0.96462 3.06700 -1.13599 -3.12803 -1.02565 1.05454 -1.07866 1.02372 3.10392 -3.08736 -1.01000 1.11289 1.03971 3.11707 -1.04323 -0.99955 1.07781 -3.08249 -0.99087 2.16704 1.07929 -2.04598 -3.14071 0.01721 1.07261 -1.02083 -3.11191 -3.09730 1.09246 -0.99863 -1.08255 3.10720 1.01612 -3.14100 -0.00279 -0.01492 3.12329 3.13898 0.01082 0.01315 -3.11501 0.00575 -3.13774 -3.13248 0.00721 -0.00210 -3.13904 3.12610 -0.01084 0.00558 3.14059 -3.13417 0.00084 3.14157 0.00092 -0.00193 3.14061 -0.00731 3.12968 3.14106 -0.00514 0.00074 -3.14068 3.13548 -0.00594 0.00138 -3.14047 -3.14117 0.00016 3.14074 -0.00134 -0.00103 3.14008 3.14141 0.00029 0.00007 -3.14105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.005274 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.187352e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 10 37 10 5 6 7 21 8 9 10 12 22 23 11 13 24 25 26 27 28 29 14 30 31 32 33 16 34 15 17 16 18 35 19 36 20 38 20 39 1.4112 1.4088 0.9954 1.2509 1.5953 1.5558 1.5307 1.108 1.5585 1.5468 1.5358 1.5439 1.1076 1.1066 1.4013 1.4392 1.1033 1.1053 1.1033 1.1035 1.103 1.1029 1.4329 1.0977 1.1048 1.1063 1.1052 1.3945 1.0949 1.4497 1.4353 1.4333 1.4337 1.0963 1.3959 1.0958 1.3878 1.0944 1.4227 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 12 12 22 4 4 11 5 5 5 24 24 25 5 5 5 27 27 28 2 2 3 7 7 14 6 6 6 31 31 32 7 7 16 11 11 15 14 14 16 13 13 15 14 14 19 15 15 20 17 17 20 1 1 18 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 37 6 7 21 7 21 21 8 9 10 9 10 10 12 22 23 22 23 23 11 13 13 24 25 26 25 26 26 27 28 29 28 29 29 3 5 5 14 30 30 31 32 33 32 33 33 16 34 34 15 17 17 16 18 18 15 35 35 19 36 36 20 38 38 20 39 39 18 19 19 108.7266 112.2893 112.5777 104.805 112.5092 106.8603 107.186 110.1291 113.5133 107.7592 109.5281 107.3862 108.3136 112.7975 108.9202 110.5271 108.9728 109.424 105.9566 120.2876 121.831 117.8752 111.2836 110.6002 109.7073 108.3247 108.7178 108.126 110.1534 112.0605 110.0528 107.0191 108.3042 109.1358 120.7225 112.0095 127.261 122.219 119.389 118.3917 111.3818 110.8836 110.9751 107.7181 107.9038 107.8239 121.5846 119.3755 119.0355 119.0679 121.9564 118.9756 118.2929 119.4702 122.2357 120.9542 120.0959 118.9494 121.138 119.0568 119.8051 118.6687 120.9145 120.4168 118.316 122.1891 119.4948 119.0812 117.4875 123.4313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 6 6 6 7 7 7 21 21 21 5 5 5 7 7 7 21 21 21 5 5 6 6 21 21 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 8 8 9 9 4 4 4 22 22 22 23 23 23 4 4 13 13 4 4 11 11 7 7 30 30 7 7 34 34 11 11 17 17 11 11 15 15 14 14 18 18 14 14 16 16 14 14 36 36 15 15 38 38 17 17 39 2 2 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 5 8 9 10 8 9 10 8 9 10 12 22 23 12 22 23 12 22 23 11 13 11 13 11 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 3 2 3 2 3 31 32 33 31 32 33 31 32 33 14 30 14 30 16 34 16 34 15 17 15 17 15 35 15 35 16 18 16 18 19 36 19 36 13 35 13 35 20 38 20 38 20 39 20 39 1 19 1 19 1 18 1 0.28 -178.8243 -173.9929 62.7962 -57.1487 57.7982 -65.4128 174.6423 -58.3623 178.4268 58.4818 168.8272 47.7039 -68.3141 -62.9277 175.949 59.931 54.4464 -66.677 177.305 -100.1276 80.7951 131.7788 -47.2985 14.5981 -164.4792 55.2579 175.7147 -65.0973 -179.232 -58.7752 60.4127 -61.8184 58.6384 177.8263 -176.8885 -57.8669 63.7645 59.5715 178.5931 -59.7754 -57.259 61.7626 -176.6059 -56.6667 124.3008 61.9496 -117.0829 -179.8475 1.12 61.3949 -58.5517 -178.3621 -177.5117 62.5417 -57.2687 -62.0774 177.9761 58.1657 -179.969 -0.1577 -0.8559 178.9554 179.8535 0.6249 0.7549 -178.4737 0.3303 -179.777 -179.4828 0.4099 -0.1217 -179.8527 179.1094 -0.6215 0.3192 179.9428 -179.5767 0.0469 179.9971 0.0522 -0.1101 179.945 -0.4183 179.3157 179.9691 -0.2969 0.0434 -179.9475 179.6515 -0.3394 0.0798 -179.9355 -179.9757 0.009 179.9508 -0.0769 -0.0583 179.914 179.9884 0.0157 0.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.17910319999987 AuxInfo=1/0/N:12,8,9,6,16,13,17,19,11,18,14,15,7,20,4,10,5,1,2,3/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:39FOO1CCCC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s5;s7;s6;s7;s11;s14;s13s15;s14;s15;s17;s1s18s19;s4;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s13;s16;s17;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.210027 0.000000 11.055481 2.229423 0.000000 7.849354 2.829512 3.533812 0.000000 8.563725 2.405053 2.497451 1.563272 0.000000 8.693469 3.415086 3.647541 1.543664 2.577460 0.000000 6.360347 4.202842 4.878846 1.514112 2.540088 2.534755 0.000000 8.158706 2.867936 3.434558 2.551555 1.534714 3.929137 2.990992 0.000000 8.753861 3.710056 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6.994212 7.222817 7.613880 2.538502 2.539572 3.103623 5.014872 6.175292 5.546957 6.161695 5.029521 5.553150 3.923181 1.785606 0.000000 9.525897 5.076662 5.450820 3.541839 4.799624 2.196926 4.122376 6.085602 5.289711 4.952101 5.006565 1.105196 4.393483 5.977415 6.173070 5.434452 7.089358 7.407771 8.159258 8.263729 3.755486 2.506249 2.518432 6.166456 6.960022 6.372448 6.262047 4.756204 5.623589 5.256563 1.786822 1.787140 0.000000 7.068543 5.493465 5.220368 2.805156 3.402159 2.848285 2.194589 4.324682 2.958012 4.634260 3.425263 3.566589 1.094916 3.933674 3.445706 2.150715 5.368752 4.658637 6.193060 5.858898 3.833570 3.783169 2.203478 5.003227 5.087478 3.986605 3.984788 2.818378 2.434801 4.340363 3.209491 4.448361 4.145296 0.000000 5.060072 7.569842 7.545373 4.758167 5.419696 5.087371 3.465308 5.822680 5.007162 6.842360 3.921578 5.353479 2.163303 3.468056 2.185793 1.096350 4.666187 2.740480 4.938876 4.117262 5.572422 6.127136 4.585019 6.424538 6.591507 5.069194 5.885787 5.112026 4.107467 5.019241 4.563858 6.118573 5.953387 2.475713 0.000000 4.580175 6.780578 8.285201 5.144880 5.954483 6.329053 4.135643 5.312035 6.866797 7.063575 2.738089 6.218501 4.909881 2.188287 3.476111 4.659880 1.095818 3.946153 2.161032 3.419832 4.812165 7.134694 6.863736 4.901775 6.219384 4.697087 7.601124 7.544603 6.418696 2.496704 5.655519 5.973898 7.265589 5.989415 5.619112 0.000000 11.422462 0.995420 2.371140 3.793669 3.302766 4.089719 5.239091 3.792972 4.465602 1.968743 5.794752 4.991249 6.337261 7.215580 8.048511 7.630627 8.032417 9.456952 9.410331 10.015790 3.357672 3.348131 4.868985 3.483074 3.959505 4.850976 4.596447 4.671110 5.398236 5.330916 5.865801 4.656229 5.515819 6.322622 8.486290 7.697214 0.000000 2.643736 9.210119 9.594532 6.495000 7.225974 7.111278 4.982262 7.186684 7.083733 8.715595 4.685817 7.122198 4.161686 3.490548 2.205738 2.773999 3.944408 1.094378 3.459930 2.159093 7.028465 8.191521 6.851047 7.573504 7.973620 6.237714 7.889126 7.413508 6.124345 5.635368 6.176314 7.642846 7.831755 4.854808 2.550540 5.040207 10.186564 0.000000 2.629673 9.186919 10.473819 7.231933 8.024554 8.302801 5.933791 7.383237 8.637379 9.301459 4.688259 8.103236 6.200040 3.470137 3.953179 5.386156 2.184269 3.447063 1.093605 2.179944 7.112735 9.238539 8.623746 7.167324 8.209720 6.546676 9.366512 9.288364 7.948068 4.844396 7.311669 8.025686 9.063222 7.274137 6.010034 2.523305 10.133175 4.335295 0.000000 0.8038133 0.1515245 0.1478912 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= 231 231 231 232 232 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11086 LenP2D= 35917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -907.941553524283 -908.005248370573 -0.063694846289 -908.259241457255 -0.253993086682 -907.329848022420 0.929393434834 -908.253242863389 -0.923394840968 -908.358245472502 -0.105002609113 -908.359092738272 -0.000847265770 -908.359258581239 -0.000165842966 -908.359300366279 -0.000041785041 -908.359302754293 -0.000002388013 -908.359341203819 -0.000038449527 -908.359344629194 -0.000003425375 -908.359343859284 0.000000769910 -908.359344766393 -0.000000907109 -908.359344776310 -0.000000009916 -908.359344776968 -0.000000000658 -908.359344777058 -0.000000000090 -908.359344777119 -0.000000000061 -908.359344777 18 9.048214745108e+02 -5.194994857148e+03 1.844515475744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73427302e-01 -1.22321988e-01 5.16038762e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.058524686 0.000345612 -0.011511011 0.009637890 -0.009844765 0.028050328 -0.053566839 0.015789825 -0.044186789 -0.003111956 -0.001068312 0.012637949 -0.012713358 -0.002177062 -0.002964914 -0.005002863 0.000272833 -0.002585576 -0.011544224 0.005520549 -0.000600433 0.006001281 -0.009076974 0.001086604 -0.000054695 0.001960710 -0.008705885 0.042866038 -0.008206677 0.025508134 0.013293561 -0.004463069 0.003244547 0.001592762 0.005573872 0.001789629 -0.013313193 0.000199545 0.001829788 -0.005082872 -0.011059242 0.012774566 0.005835210 0.009519868 -0.011997194 0.015301184 0.000574504 -0.003638772 -0.016373186 0.000187174 0.003019805 -0.013504255 0.005130160 -0.002820222 0.011146944 0.000936163 -0.003067167 -0.034763869 -0.006871928 0.014150901 0.001733754 0.003715519 -0.010776379 0.000519527 -0.000645159 -0.000057286 -0.000421736 0.000278188 0.001839732 -0.000489316 -0.000546358 0.003940390 -0.004575448 -0.002416725 -0.003850379 0.003129163 0.001944174 -0.001836114 -0.002306926 -0.003066782 -0.000142522 -0.002270439 0.003591541 0.000027975 0.004491047 -0.000684572 -0.000410964 -0.002744300 -0.002159762 0.003467374 0.004566286 0.000416411 -0.001096965 -0.001513423 -0.003799613 0.005247943 -0.002589782 0.005802998 0.000357479 0.000304702 0.002078316 -0.001976441 0.001296517 0.002897994 -0.003300641 -0.000965357 -0.002294961 0.002656464 -0.000968568 0.001360762 -0.004324293 0.004059619 0.001290725 -0.002190733 0.003576432 -0.001005483 0.000411070 0.058524686 0.011960133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -908.373260991958 -908.373286139102 -0.000025147144 -908.373286015274 0.000000123828 -908.373286306451 -0.000000291177 -908.373286348025 -0.000000041574 -908.373286356922 -0.000000008897 -908.373286358021 -0.000000001099 -908.373286358105 -0.000000000085 -908.373286358028 0.000000000077 -908.373286358 9 9.038259020401e+02 -5.151423127621e+03 1.823312089013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.273851 -18.813184 -18.770028 -10.037342 -9.993456 -9.939547 -9.931731 -9.927921 -9.924097 -9.923703 -9.922570 -9.920171 -9.917580 -9.916030 -9.914354 -9.913024 -9.899258 -9.892439 -9.886414 -9.883794 -1.101611 -1.019129 -0.938036 -0.810105 -0.776753 -0.750479 -0.716257 -0.704718 -0.680205 -0.667294 -0.625556 -0.619047 -0.599942 -0.581682 -0.559892 -0.552555 -0.530555 -0.508184 -0.483891 -0.469533 -0.459304 -0.441584 -0.426729 -0.421791 -0.418550 -0.409933 -0.407781 -0.392998 -0.388910 -0.387164 -0.380785 -0.372495 -0.365883 -0.358543 -0.355770 -0.348578 -0.345856 -0.341620 -0.330314 -0.327125 -0.320318 -0.312813 -0.310362 -0.300960 -0.296822 -0.290709 -0.282193 -0.280481 -0.278182 -0.263741 -0.234068 -0.226350 -0.203159 -0.081459 -0.059276 -0.047054 -0.022135 0.029689 0.038740 0.046364 0.071727 0.088983 0.094760 0.098243 0.104079 0.108714 0.116296 0.118919 0.122879 0.126652 0.132142 0.136333 0.140379 0.144534 0.152580 0.155605 0.159992 0.169692 0.176733 0.178294 0.181064 0.193105 0.193895 0.199771 0.205148 0.215623 0.220714 0.226322 0.228108 0.233717 0.235422 0.243896 0.252516 0.261315 0.270463 0.277076 0.281943 0.289821 0.292459 0.302005 0.309553 0.314445 0.324736 0.331656 0.334776 0.340959 0.341456 0.351275 0.356034 0.359755 0.366090 0.371285 0.375905 0.380192 0.386514 0.395404 0.398158 0.411650 0.412684 0.417141 0.420737 0.429282 0.432107 0.442525 0.445860 0.462193 0.479031 0.482558 0.489944 0.496542 0.518672 0.521995 0.537828 0.550974 0.551969 0.556298 0.571720 0.580771 0.592908 0.600699 0.613515 0.630484 0.637021 0.654442 0.670424 0.676236 0.696580 0.706492 0.713335 0.753566 0.756635 0.800596 0.806151 0.820586 0.841917 0.854928 0.862693 0.887160 0.892839 0.897357 0.909390 0.922812 0.940458 0.951048 0.957985 0.973536 0.987557 0.996696 1.003277 1.028770 1.037986 1.045232 1.077802 1.082082 1.093228 1.106690 1.117467 1.122913 1.140700 1.146947 1.164125 1.173081 1.195013 1.227371 1.237566 1.251325 1.275267 1.288785 1.294991 1.357334 1.366412 1.411300 1.436935 1.444527 1.505729 1.638316 1.740135 1.931768 22.277043 22.415295 22.459849 22.530429 22.553409 22.571852 22.594309 22.601231 22.645019 22.661866 22.675626 22.686454 22.690567 22.711907 22.754346 22.761710 22.795008 41.466072 41.548680 52.990659 37.167972 29.115993 29.116721 15.956340 15.957347 15.959011 15.953811 15.953304 15.953940 15.954930 15.954750 15.953182 15.957367 15.953813 15.953872 15.952933 15.957594 15.955984 15.955799 15.957268 3.671678 2.504019 2.858515 1.498371 1.440246 1.524030 1.592556 1.478897 1.655475 1.640991 1.366336 1.461807 1.737930 1.549494 1.626788 1.369369 1.548894 1.644013 1.845067 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1.702173 1.856084 2.085065 2.264127 2.407784 2.158349 2.252218 1.899168 2.134897 2.183167 2.533293 2.910266 2.024576 2.574592 2.998078 2.123986 2.170656 2.504505 2.530604 2.133287 2.170998 2.619782 2.564403 2.535560 2.544651 2.877722 2.460336 2.984047 3.336335 2.934726 3.041652 2.808724 2.862748 2.961117 2.965351 2.833400 3.038727 3.045768 2.992384 3.052432 2.874431 2.918142 2.921332 2.762621 2.712511 2.652138 3.033674 2.772352 2.701550 2.775632 2.917028 2.649481 2.807335 2.831415 2.792898 2.720833 2.954930 2.813065 2.682902 2.962747 2.960539 2.933652 2.904674 2.905977 3.104667 4.817505 5.230209 6.419037 57.407647 57.406570 57.404471 57.407506 57.406291 57.408587 57.399540 57.407069 57.398007 57.396242 57.390270 57.391855 57.401099 57.394485 57.390237 57.401219 57.383605 105.853154 105.840244 135.434799 9.038259020401D+02 PT3859.900S 2017-12-14T10:17:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13099 0.86133 1.02554 0.91705 1.10614 1.40923 1.40088 0.35215 0.50542 0.49842 1.13236 0.85936 0.95212 0.89493 1.11880 1.24726 1.07819 0.33839 0.49620 0.31304 1.13254 0.85914 0.97740 0.84994 1.13050 1.03324 1.21227 0.25975 0.37025 0.39033 1.17433 0.81394 0.71692 0.68319 0.84809 0.87107 0.89664 0.03011 0.07741 0.13551 1.17440 0.81389 0.72784 0.52832 0.82408 0.86806 0.87242 0.00895 -0.01133 -0.02671 1.17428 0.81418 0.72118 0.65290 0.90285 0.86021 0.89481 0.17571 0.09242 0.14492 1.17440 0.81387 0.75074 0.43027 0.90761 0.82718 0.84392 -0.15402 -0.02118 -0.09949 1.17425 0.81424 0.72350 0.72411 0.91934 0.85265 0.93492 0.20917 0.14311 0.23329 1.17422 0.81426 0.72076 0.72756 0.93473 0.92423 0.85830 0.21659 0.23085 0.14982 1.17473 0.81372 0.80808 0.28100 0.93108 0.70394 0.76909 0.12171 0.19411 0.10031 1.17436 0.81386 0.74754 0.60567 0.91477 0.83872 0.86608 0.17695 0.25565 0.26379 1.17424 0.81434 0.72312 0.69720 0.91749 0.90345 0.88388 0.21740 0.19886 0.17277 1.17437 0.81394 0.75030 0.55951 0.93268 0.83466 0.84864 0.08579 0.20405 0.18396 1.17434 0.81381 0.75281 0.45057 0.92375 0.83526 0.85262 -0.08922 0.00396 -0.09583 1.17436 0.81383 0.75447 0.45900 0.91386 0.83713 0.85419 -0.11857 0.00053 -0.09256 1.17436 0.81396 0.74867 0.57981 0.92422 0.83491 0.85891 0.12344 0.19518 0.20303 1.17438 0.81401 0.75317 0.55066 0.91660 0.83342 0.86114 0.08936 0.20284 0.20500 1.17430 0.81404 0.74628 0.56629 0.91185 0.85416 0.87755 0.14733 0.23665 0.23258 1.17435 0.81412 0.74944 0.55710 0.93690 0.84067 0.85236 0.11099 0.19474 0.15894 1.17453 0.81396 0.77943 0.33636 0.68448 0.89717 0.90218 0.01362 0.05508 0.01327 0.51428 0.24118 0.51605 0.25805 0.51640 0.27987 0.50993 0.25730 0.51040 0.26710 0.50965 0.25012 0.50904 0.25746 0.51140 0.25759 0.51230 0.24924 0.51582 0.23581 0.51029 0.25680 0.51034 0.27881 0.51102 0.27254 0.51724 0.24327 0.51563 0.24515 0.51525 0.23859 0.47292 0.14851 0.50950 0.22315 0.50974 0.23342 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.207140 -0.430654 -0.215347 -0.247205 0.220090 -0.433454 0.526708 -0.728586 -0.751326 0.102214 -0.657392 -0.702749 -0.387904 0.377919 0.403760 -0.456493 -0.400583 -0.561024 -0.389606 0.329921 0.244536 0.225899 0.203735 0.232778 0.222496 0.240239 0.233495 0.231010 0.238466 0.248377 0.232908 0.210848 0.216435 0.239482 0.239220 0.246162 0.378571 0.267356 0.256836 0.00000 -4.29202261e-01 -1.19877659e-01 5.32876824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0909 -0.3047 1.3544 1.7656 -140.6733 -113.6873 -113.3962 1.1056 -7.1161 -7.1017 -18.0877 8.8983 9.1894 1.1056 -7.1161 -7.1017 -17.5899 -1.8527 -2.7583 9.3150 -18.0575 73.9087 16.3567 -3.8342 -3.3078 -14.0107 -8364.3880 -1133.6771 -889.6800 110.7196 -321.7632 18.0722 -15.5298 -48.1075 -29.7343 -1308.2131 -1268.3533 -311.0691 -113.6260 -0.1340 16.3710 0 -908.3732864 7.582E-9 2.027E-5 -13.447746,6.6156816,6.8320644,0.8219604,-5.2906253,-5.2799122 C01 [X(C17H19F1O2)] -0.4292023 -0.1198777 0.5328768 @ 0.000038611 -0.000006513 0.000003020 0.000034698 -0.000008444 0.000032806 -0.000004884 0.000027925 -0.000035704 0.000003810 0.000031161 0.000052880 0.000027616 -0.000078948 -0.000073897 0.000014445 0.000018109 -0.000012991 -0.000030571 -0.000021804 0.000020091 -0.000005194 0.000048283 0.000019967 -0.000004824 0.000004178 0.000017950 -0.000054175 -0.000018035 0.000016523 0.000001074 0.000001921 -0.000002897 -0.000007233 0.000011079 -0.000019860 0.000011751 0.000003285 -0.000006824 0.000019097 0.000004621 -0.000005257 0.000021119 -0.000009418 0.000002864 0.000008591 0.000007763 -0.000012371 -0.000004462 -0.000006044 0.000016073 -0.000067969 -0.000010574 0.000022967 -0.000033867 0.000020810 -0.000007176 0.000006630 -0.000009490 0.000013371 0.000005598 0.000009094 -0.000023192 0.000012131 -0.000004509 -0.000004941 0.000006207 0.000000552 -0.000020013 -0.000003117 -0.000007659 0.000022183 -0.000013761 -0.000016113 -0.000005023 0.000009302 0.000007567 0.000002065 -0.000013985 -0.000026338 -0.000009736 -0.000004379 0.000008553 -0.000005936 0.000017806 -0.000011695 0.000005540 -0.000002563 -0.000002886 0.000017903 0.000009676 0.000008488 -0.000011951 0.000002196 -0.000005456 0.000011456 -0.000015253 0.000021139 -0.000007361 -0.000009295 -0.000000589 -0.000009209 0.000006070 -0.000001776 -0.000011351 -0.000003697 0.000002692 0.000012423 -0.000005027 0.000007738 -0.000005628 0.000012346 0.000005391 -0.000014773 0.000015482 -0.000004058 0.000016008 255.17910319999987 AuxInfo=1/0/N:12,8,9,6,16,13,17,19,11,18,14,15,7,20,4,10,5,1,2,3/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:39FOO1CCCC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s5;s7;s6;s7;s11;s14;s13s15;s14;s15;s17;s1s18s19;s4;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s13;s16;s17;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000228578 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.17910319999987 0 1 AuxInfo=1/0/N:12,8,9,6,16,13,17,19,11,18,14,15,7,20,4,10,5,1,2,3/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:39FOO1CCCC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s5;s7;s6;s7;s11;s14;s13s15;s14;s15;s17;s1s18s19;s4;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s13;s16;s17;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14306.inp" -scrdir="/scratch/" chk=000228578-Freq.chk nprocshared=4 mem=3GB #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 000228578 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000038 0.054848 0.021477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.170586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.9118436836 238 556 238 73 73 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.17910319999987 AuxInfo=1/0/N:12,8,9,6,16,13,17,19,11,18,14,15,7,20,4,10,5,1,2,3/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:39FOO1CCCC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s5;s7;s6;s7;s11;s14;s13s15;s14;s15;s17;s1s18s19;s4;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s13;s16;s17;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.434768 0.000000 11.261430 2.313013 0.000000 8.005302 2.887482 3.568075 0.000000 8.775215 2.442337 2.499957 1.595289 0.000000 8.857667 3.435848 3.654832 1.555842 2.616938 0.000000 6.501080 4.283936 4.927641 1.530743 2.600624 2.566578 0.000000 8.375727 2.913605 3.487518 2.585547 1.558490 3.976358 3.054407 0.000000 8.959811 3.768229 2.819234 2.628013 1.546792 3.173531 3.190902 2.536351 0.000000 10.222665 1.408775 1.250912 2.529476 1.535803 2.995023 3.909439 2.493594 2.498830 0.000000 5.656847 4.818078 5.910545 2.543705 3.518959 3.724777 1.401292 3.407473 4.333346 4.762259 0.000000 8.703920 4.402309 5.042278 2.581772 3.992395 1.543851 3.114702 5.149432 4.658485 4.332242 3.933153 0.000000 6.159979 5.424141 5.568685 2.595854 3.392952 3.082697 1.439232 3.997005 3.322357 4.767197 2.433288 3.606398 0.000000 4.224020 6.233705 7.226387 3.879353 4.768990 4.924432 2.481552 4.516147 5.328491 6.114781 1.432949 4.974546 2.838881 0.000000 3.719206 7.067623 7.671793 4.416269 5.243223 5.215023 2.885546 5.203270 5.402455 6.693497 2.484648 5.304805 2.460734 1.449692 0.000000 4.922637 6.687069 6.909074 3.880028 4.641998 4.414253 2.473534 4.956921 4.498381 6.083700 2.825280 4.684557 1.394495 2.475037 1.433333 0.000000 3.693394 7.072872 8.325800 5.050510 5.891629 6.160683 3.797059 5.378989 6.589137 7.152608 2.508081 6.075369 4.274026 1.435280 2.485476 3.783633 0.000000 2.412787 8.471326 9.070308 5.849664 6.632318 6.609685 4.319013 6.482128 6.701496 8.102867 3.792445 6.598219 3.781591 2.490397 1.433685 2.510404 2.850336 0.000000 2.422611 8.443341 9.596812 6.311858 7.125223 7.348401 4.947401 6.595361 7.661053 8.453636 3.783024 7.204152 5.125805 2.465903 2.860341 4.292984 1.395918 2.475050 0.000000 1.411219 9.029115 9.891562 6.609398 7.406001 7.502503 5.116763 7.039109 7.671749 8.835282 4.245752 7.393996 4.887422 2.813050 2.427071 3.756070 2.420074 1.387841 1.422715 0.000000 8.230393 2.449189 3.848193 1.108000 2.162395 2.155989 2.138486 2.734101 3.524839 2.675143 2.585371 2.742738 3.458283 4.012670 4.856536 4.601630 4.948404 6.257798 6.298931 6.820084 0.000000 9.911714 2.911117 2.951868 2.182910 2.746958 1.107643 3.508383 4.178918 3.362909 2.515476 4.601947 2.173080 4.108449 5.891900 6.267825 5.471658 7.072902 7.677237 8.315681 8.541590 2.518692 0.000000 8.856942 4.242945 3.900911 2.202903 2.935903 1.106644 2.829422 4.372997 2.916012 3.480456 4.164296 2.178181 2.807557 5.183590 5.171024 4.117650 6.533091 6.508615 7.606481 7.557055 3.086308 1.767904 0.000000 8.485857 2.607569 3.890589 2.799154 2.212342 4.227828 3.338498 1.103302 3.508550 2.761879 3.356945 5.182081 4.538638 4.536295 5.487008 5.457699 5.186509 6.752432 6.482022 7.133752 2.490386 4.374833 4.856114 0.000000 9.165600 3.265715 3.418914 3.554830 2.205182 4.803127 4.092294 1.105320 2.775851 2.725894 4.473253 6.089465 4.883763 5.493584 6.105362 5.812808 6.301498 7.321559 7.457791 7.876568 3.728143 4.844082 5.106559 1.790484 0.000000 7.395371 3.930516 4.423044 2.856627 2.192227 4.320676 2.732389 1.103307 2.774797 3.461059 2.908114 5.388080 3.494046 3.758776 4.350003 4.214723 4.621319 5.545183 5.734421 6.095397 3.153926 4.764214 4.581919 1.793273 1.788243 0.000000 9.714192 4.037320 2.710619 3.579219 2.187816 4.149036 4.195156 2.771615 1.103530 2.715003 5.218287 5.669234 4.347907 6.186745 6.283116 5.430242 7.371975 7.525440 8.426711 8.457776 4.337204 4.142873 3.915204 3.786434 2.552480 3.121080 0.000000 9.469704 4.093640 2.808377 2.888116 2.211497 2.847898 3.570447 3.516385 1.102989 2.780612 4.878363 4.330458 3.491010 5.877770 5.822300 4.735084 7.217568 7.123240 8.272988 8.193596 3.859754 2.941265 2.317036 4.384505 3.794375 3.800836 1.773945 0.000000 8.060595 4.606298 3.913052 2.904155 2.186035 3.600569 2.895118 2.771500 1.102869 3.465697 3.966802 4.929393 2.701111 4.716878 4.595609 3.669346 6.001026 5.808384 6.946940 6.826789 3.871483 4.070536 3.220503 3.792286 3.111946 2.552344 1.788451 1.797340 0.000000 6.263663 4.388674 5.865926 2.736511 3.636031 4.005117 2.162969 3.313376 4.757248 4.639985 1.097748 4.154326 3.434243 2.180441 3.472308 3.922957 2.726270 4.667137 4.116913 4.877213 2.323062 4.705431 4.674138 2.909119 4.369314 3.038243 5.550215 5.362055 4.585308 0.000000 7.751632 5.168065 5.833168 2.864006 4.388667 2.201751 2.809085 5.391770 4.946424 5.039638 3.487514 1.104786 3.078985 4.278919 4.474208 3.920335 5.380927 5.681636 6.394762 6.487165 3.119803 3.103181 2.549436 5.459969 6.402207 5.407230 6.023930 4.699522 4.972627 3.898838 0.000000 8.941762 4.120113 5.228421 2.834723 4.248097 2.196601 3.485924 5.216693 5.211672 4.408415 3.992208 1.106302 4.300024 5.111304 5.708891 5.329121 6.020831 6.994212 7.222816 7.613880 2.538501 2.539573 3.103623 5.014872 6.175292 5.546957 6.161696 5.029521 5.553151 3.923181 1.785606 0.000000 9.525898 5.076663 5.450820 3.541840 4.799624 2.196926 4.122376 6.085602 5.289711 4.952101 5.006565 1.105196 4.393483 5.977416 6.173070 5.434452 7.089358 7.407771 8.159258 8.263729 3.755486 2.506248 2.518431 6.166456 6.960023 6.372448 6.262046 4.756204 5.623589 5.256564 1.786823 1.787141 0.000000 7.068544 5.493464 5.220368 2.805156 3.402159 2.848285 2.194590 4.324683 2.958012 4.634259 3.425263 3.566588 1.094916 3.933674 3.445706 2.150716 5.368752 4.658637 6.193060 5.858899 3.833570 3.783168 2.203477 5.003227 5.087478 3.986606 3.984788 2.818378 2.434801 4.340364 3.209491 4.448361 4.145295 0.000000 5.060071 7.569842 7.545373 4.758168 5.419695 5.087371 3.465309 5.822680 5.007162 6.842360 3.921579 5.353479 2.163303 3.468056 2.185793 1.096350 4.666187 2.740480 4.938876 4.117262 5.572422 6.127136 4.585019 6.424538 6.591507 5.069194 5.885787 5.112026 4.107467 5.019241 4.563859 6.118573 5.953388 2.475714 0.000000 4.580175 6.780578 8.285200 5.144879 5.954482 6.329052 4.135643 5.312035 6.866796 7.063575 2.738088 6.218501 4.909880 2.188286 3.476111 4.659879 1.095818 3.946153 2.161032 3.419832 4.812164 7.134694 6.863735 4.901774 6.219383 4.697087 7.601124 7.544602 6.418696 2.496703 5.655519 5.973898 7.265589 5.989415 5.619112 0.000000 11.422462 0.995420 2.371140 3.793669 3.302766 4.089718 5.239090 3.792972 4.465602 1.968743 5.794752 4.991249 6.337261 7.215580 8.048511 7.630627 8.032417 9.456952 9.410330 10.015790 3.357672 3.348131 4.868985 3.483074 3.959505 4.850976 4.596447 4.671110 5.398236 5.330915 5.865801 4.656229 5.515819 6.322621 8.486290 7.697213 0.000000 2.643735 9.210119 9.594532 6.495000 7.225974 7.111278 4.982262 7.186684 7.083733 8.715595 4.685818 7.122199 4.161686 3.490547 2.205738 2.773999 3.944407 1.094378 3.459930 2.159092 7.028465 8.191521 6.851047 7.573504 7.973620 6.237714 7.889127 7.413508 6.124345 5.635369 6.176314 7.642846 7.831756 4.854808 2.550540 5.040207 10.186564 0.000000 2.629673 9.186919 10.473818 7.231932 8.024553 8.302802 5.933791 7.383237 8.637378 9.301458 4.688259 8.103236 6.200040 3.470136 3.953180 5.386156 2.184268 3.447063 1.093605 2.179944 7.112734 9.238538 8.623745 7.167323 8.209720 6.546676 9.366512 9.288364 7.948067 4.844396 7.311669 8.025685 9.063222 7.274137 6.010033 2.523304 10.133174 4.335295 0.000000 C17H19FO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.17910319999987 AuxInfo=1/0/N:12,8,9,6,16,13,17,19,11,18,14,15,7,20,4,10,5,1,2,3/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:39FOO1CCCC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s5;s7;s6;s7;s11;s14;s13s15;s14;s15;s17;s1s18s19;s4;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s13;s16;s17;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8038133 0.1515245 0.1478912 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= 12561 NPrTT= 64023 LenC2= 11086 LenP2D= 35917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -907.972865317835 -907.999772658054 -0.026907340219 -908.237892634949 -0.238119976894 -907.206555365549 1.031337269400 -908.263755584909 -1.057200219359 -908.370732656587 -0.106977071679 -908.372905578454 -0.002172921867 -908.373133222115 -0.000227643661 -908.373181674461 -0.000048452346 -908.373185003008 -0.000003328547 -908.373209981482 -0.000024978474 -908.373213612374 -0.000003630892 -908.373212467332 0.000001145042 -908.373213815092 -0.000001347759 -908.373213846038 -0.000000030946 -908.373213847342 -0.000000001304 -908.373213847458 -0.000000000116 -908.373213847499 -0.000000000041 -908.373213847 18 9.038262748765e+02 -5.151423575818e+03 1.823312243410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 6.09D+02 1.51D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.66D+02 2.12D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.03D+00 8.37D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.67D-04 1.81D-03. 73 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 9.76D-08 3.07D-05. 9 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.19D-11 2.38D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.49D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 552 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.988 16.745 152.095 1.761 27.478 150.586 519.031 50.267 282.839 11.713 103.165 294.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4833.600S 2017-12-14T10:37:58.000+01:00 -24.27385 -18.81318 -18.77002 -10.03734 -9.99345 -9.93954 -9.93173 -9.92792 -9.92410 -9.92370 -9.92256 -9.92017 -9.91757 -9.91603 -9.91436 -9.91302 -9.89925 -9.89243 -9.88641 -9.88379 -1.10161 -1.01913 -0.93803 -0.81011 -0.77675 -0.75048 -0.71626 -0.70471 -0.68020 -0.66729 -0.62556 -0.61904 -0.59994 -0.58168 -0.55989 -0.55256 -0.53056 -0.50818 -0.48389 -0.46953 -0.45930 -0.44158 -0.42673 -0.42179 -0.41855 -0.40993 -0.40777 -0.39300 -0.38891 -0.38716 -0.38079 -0.37249 -0.36588 -0.35854 -0.35577 -0.34858 -0.34586 -0.34162 -0.33031 -0.32713 -0.32032 -0.31281 -0.31036 -0.30096 -0.29682 -0.29071 -0.28219 -0.28048 -0.27818 -0.26374 -0.23407 -0.22635 -0.20316 -0.08146 -0.05927 -0.04705 -0.02213 0.02969 0.03874 0.04637 0.07173 0.08899 0.09476 0.09825 0.10408 0.10872 0.11630 0.11892 0.12288 0.12665 0.13215 0.13633 0.14038 0.14454 0.15259 0.15561 0.16000 0.16969 0.17673 0.17830 0.18107 0.19310 0.19390 0.19977 0.20515 0.21562 0.22071 0.22632 0.22811 0.23372 0.23542 0.24390 0.25252 0.26133 0.27047 0.27709 0.28195 0.28981 0.29247 0.30201 0.30955 0.31444 0.32472 0.33165 0.33476 0.34096 0.34146 0.35128 0.35606 0.35978 0.36609 0.37129 0.37589 0.38023 0.38652 0.39541 0.39815 0.41165 0.41270 0.41715 0.42073 0.42928 0.43212 0.44251 0.44586 0.46219 0.47904 0.48256 0.48994 0.49654 0.51864 0.52201 0.53783 0.55096 0.55197 0.55631 0.57175 0.58077 0.59292 0.60071 0.61352 0.63049 0.63702 0.65445 0.67043 0.67629 0.69658 0.70651 0.71336 0.75356 0.75665 0.80060 0.80614 0.82058 0.84192 0.85493 0.86270 0.88717 0.89285 0.89737 0.90940 0.92282 0.94044 0.95108 0.95800 0.97355 0.98757 0.99670 1.00328 1.02876 1.03801 1.04524 1.07780 1.08208 1.09323 1.10669 1.11747 1.12292 1.14070 1.14695 1.16413 1.17308 1.19501 1.22736 1.23755 1.25132 1.27526 1.28880 1.29499 1.35734 1.36641 1.41131 1.43693 1.44455 1.50574 1.63829 1.74014 1.93176 22.27704 22.41530 22.45985 22.53043 22.55341 22.57185 22.59431 22.60123 22.64502 22.66187 22.67563 22.68646 22.69057 22.71192 22.75435 22.76171 22.79501 41.46608 41.54868 52.99066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.207139 -0.430633 -0.215343 -0.246933 0.220279 -0.433493 0.526767 -0.728677 -0.751372 0.102129 -0.657258 -0.702801 -0.388097 0.377821 0.403696 -0.456481 -0.400476 -0.560959 -0.389622 0.329900 0.244476 0.225900 0.203692 0.232775 0.222491 0.240235 0.233484 0.231000 0.238478 0.248373 0.232903 0.210863 0.216442 0.239512 0.239206 0.246115 0.378576 0.267337 0.256834 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O O C C C C C C C C C C C C C C C C C -0.207139 -0.052057 -0.215343 -0.002457 0.220279 -0.003902 0.526767 -0.033177 -0.048410 0.102129 -0.408885 -0.042593 -0.148585 0.377821 0.403696 -0.217274 -0.154360 -0.293622 -0.132788 0.329900 0.00000 4.29128631e-01 -1.56029887e-01 -5.23403650e-01 2.86988345e+02 1.67447605e+01 1.52095148e+02 1.76114366e+00 2.74784821e+01 1.50585951e+02 -19.3754 -9.5658 -2.2113 0.0001 0.0006 0.0007 25.7409 30.3457 47.5438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6333 30.1052 47.4641 52.8089 75.6740 116.1329 132.9774 155.8675 170.3890 188.8578 211.6126 227.7104 236.9212 244.6087 266.5222 271.2774 306.6026 317.2151 334.3052 356.6014 398.1276 407.0971 422.7253 441.7485 478.3696 484.4274 493.9255 520.5684 552.1958 576.9619 600.6208 615.0253 661.5224 680.3804 722.3643 730.3918 741.5253 774.0801 785.8758 808.0289 812.5279 825.9156 858.7939 886.3011 895.6857 906.1154 931.5550 939.6150 957.7174 961.4992 967.3248 979.6556 999.3982 1028.9662 1042.4269 1073.1570 1097.1051 1117.0934 1141.6393 1158.3003 1167.4248 1171.4721 1188.6374 1194.7487 1241.5643 1250.2692 1259.8771 1271.8917 1282.2975 1304.1079 1321.9672 1335.6807 1350.3110 1381.2497 1390.8636 1402.3994 1411.1984 1415.7129 1426.6705 1463.8327 1466.7106 1469.9413 1474.1119 1476.9619 1481.7014 1484.1378 1487.2127 1515.1692 1580.7872 1610.8691 1640.9311 1646.7087 2978.1937 2984.6107 2988.3042 2995.9318 3000.4200 3034.1998 3073.7955 3080.3305 3083.7209 3095.3357 3098.9817 3103.2725 3113.5152 3124.9950 3137.1205 3151.5255 3162.1757 3176.8368 3514.0615 4.1201 5.3509 4.5210 9.9743 2.6402 6.6536 3.8510 2.8570 3.2782 2.6131 1.2712 1.7628 3.5544 1.7014 1.5276 1.9622 5.2486 2.9632 2.9642 4.0957 3.8686 4.1630 3.4790 4.3552 2.5916 3.8006 4.7817 6.5935 3.7669 2.4590 1.4180 3.9087 3.7487 4.1975 6.0696 2.7807 3.7033 2.3471 2.7569 1.7314 1.4842 1.4548 2.6810 1.6561 2.3862 1.6886 3.0684 1.5687 1.4567 3.2788 2.0276 1.3730 1.3947 2.2729 1.8903 1.9263 2.3504 1.5731 1.7216 2.1694 1.3060 1.8563 1.7105 2.3560 2.3329 1.4394 1.8487 1.7676 2.1481 1.7247 1.4501 1.4343 1.6178 1.1938 1.2170 1.2192 3.5503 3.3296 6.9290 1.0652 1.0649 1.1097 2.2782 1.0550 1.0502 1.0680 1.0661 3.8717 7.3069 6.5097 7.1115 8.5996 1.0360 1.0612 1.0350 1.0808 1.0379 1.0991 1.0997 1.1001 1.0996 1.0990 1.1010 1.1001 1.0911 1.0874 1.0895 1.0963 1.0928 1.0961 1.0641 0.0016 0.0029 0.0060 0.0164 0.0089 0.0529 0.0401 0.0409 0.0561 0.0549 0.0335 0.0539 0.1175 0.0600 0.0639 0.0851 0.2907 0.1757 0.1952 0.3069 0.3613 0.4065 0.3663 0.5007 0.3494 0.5255 0.6873 1.0527 0.6767 0.4823 0.3014 0.8711 0.9665 1.1449 1.8660 0.8740 1.1998 0.8286 1.0032 0.6660 0.5773 0.5847 1.1650 0.7665 1.1279 0.8168 1.5688 0.8160 0.7872 1.7859 1.1178 0.7764 0.8207 1.4179 1.2103 1.3071 1.6668 1.1566 1.3220 1.7149 1.0487 1.5010 1.4239 1.9814 2.1188 1.3257 1.7289 1.6847 2.0811 1.7282 1.4931 1.5076 1.7380 1.3420 1.3871 1.4128 4.1657 3.9318 8.3093 1.3449 1.3497 1.4127 2.9167 1.3559 1.3585 1.3860 1.3893 5.2369 10.7579 9.9525 11.2822 13.7392 5.4142 5.5694 5.4455 5.7155 5.5054 5.9616 6.1216 6.1499 6.1609 6.2037 6.2299 6.2420 6.2318 6.2565 6.3176 6.4153 6.4380 6.5177 7.7418 0.2423 0.2198 0.2310 0.4867 0.1083 0.0579 0.0694 0.1041 0.2457 1.2678 0.0926 0.3654 0.3984 1.0735 0.2158 0.7423 0.7358 1.6088 4.8894 1.9033 1.6226 2.3599 4.6977 10.2930 20.1728 11.2014 7.5055 1.4658 8.0795 17.5966 95.1066 15.9355 12.4037 12.4252 17.8351 5.2590 4.8281 2.6743 2.9782 0.3159 31.1545 5.6568 51.3949 69.9753 8.2912 13.4674 9.9480 7.6999 3.4144 8.7765 16.4769 4.2801 39.0516 205.4210 2.4512 11.2786 4.7075 17.6687 38.6152 12.3303 12.6912 10.9880 2.0619 8.4560 47.3154 6.7964 7.0293 5.0671 10.2662 1.8586 5.8140 1.8236 2.8969 14.0842 10.1129 32.3099 7.5213 7.8865 0.2256 6.1433 5.4795 1.8953 21.0688 13.5861 19.4369 14.3787 21.4893 29.9284 14.4539 50.2191 22.6221 240.3602 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