Gaussian 09 GINC-KIMIK2020 CBGUSER 000176573 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.21429999999975 0 1 AuxInfo=1/0/N:20,19,25,23,24,17,18,16,15,12,14,11,10,8,9,13,7,21,22,6,5,1,3,2,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,25.1/rA:41OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s7;;s8s11;s6s9;s11;s8;s14s15;s10;s10;s11;s14;s1s3s9;s2s4s13;s17;s18;s23s24;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16603.inp" -scrdir="/scratch/" chk=000176573.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000176573 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 16 16 16 16 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 23 23 24 24 25 21 40 22 41 21 22 6 7 8 13 9 10 12 15 13 21 17 18 12 14 19 26 22 16 20 16 27 28 23 29 24 30 31 32 33 34 35 36 25 37 25 38 39 1.3693 0.9809 1.3683 0.9811 1.2474 1.2459 1.344 1.3665 1.396 1.3356 1.3764 1.4426 1.3885 1.3884 1.4077 1.4338 1.3948 1.395 1.3948 1.395 1.4935 1.0876 1.4364 1.3947 1.4935 1.3949 1.087 1.0868 1.3948 1.0874 1.3949 1.0874 1.0957 1.0947 1.0947 1.0947 1.0956 1.0948 1.3948 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 21 22 6 6 7 5 5 5 9 5 5 12 7 7 13 7 7 17 12 12 14 8 8 11 6 6 9 11 11 16 8 8 16 14 14 15 10 10 23 10 10 24 11 11 11 31 31 32 14 14 14 34 34 35 1 1 3 2 2 4 17 17 25 18 18 25 23 23 24 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 40 41 7 8 8 13 9 10 10 12 15 15 13 21 21 17 18 18 14 19 19 11 26 26 9 22 22 16 20 20 16 27 27 15 28 28 23 29 29 24 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 9 9 4 13 13 25 37 37 25 38 38 24 39 39 111.6987 111.6878 113.9839 119.4329 126.5831 103.1193 105.5636 124.1647 130.2717 119.5462 119.5252 120.9286 104.6193 126.178 129.2027 119.9731 120.0266 120.0002 120.0009 119.0612 120.9379 119.5302 120.1997 120.2701 112.7139 119.5046 127.7814 120.0055 120.977 119.0174 119.5409 121.1512 119.3079 119.9938 120.9706 119.0356 120.0063 120.9048 119.0889 119.9895 120.9118 119.0986 111.7475 110.6195 110.6304 107.1223 107.1308 109.4577 110.6229 111.7363 110.6273 107.1359 109.4515 107.1347 120.5285 113.2787 126.1928 120.7302 113.1751 126.0947 119.9984 120.0033 119.9983 119.9999 120.002 119.9981 120.0057 119.9999 119.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 41 41 7 8 6 6 8 8 6 6 7 7 5 5 5 5 10 10 5 5 9 9 5 5 15 15 5 5 12 12 7 7 21 21 7 7 13 13 7 7 18 18 7 7 17 17 14 14 19 19 12 12 19 19 12 12 12 14 14 14 6 6 9 9 11 11 20 20 11 11 11 16 16 16 8 8 27 27 10 10 29 29 10 10 30 30 17 17 37 37 18 18 38 38 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 21 21 22 22 6 6 7 7 7 7 8 8 8 8 13 13 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 21 21 21 21 17 17 17 17 18 18 18 18 12 12 12 12 14 14 14 14 19 19 19 19 19 19 22 22 22 22 16 16 16 16 20 20 20 20 20 20 16 16 16 16 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 3 9 4 13 13 13 9 10 9 10 12 15 12 15 9 22 13 21 13 21 17 18 17 18 11 26 11 26 16 27 16 27 6 22 6 22 1 3 1 3 23 29 23 29 24 30 24 30 8 26 8 26 16 20 16 20 31 32 33 31 32 33 2 4 2 4 15 28 15 28 34 35 36 34 35 36 14 28 14 28 25 37 25 37 25 38 25 38 24 39 24 39 23 39 23 39 0.0545 -179.8889 -0.0196 -179.9698 0.0091 179.9263 -0.0011 179.9394 -179.9113 0.0292 90.1126 -89.9129 -89.9816 89.9929 -0.0138 -179.9803 -0.0071 179.9273 -179.9426 -0.0082 -89.9366 90.0988 89.9883 -89.9763 179.9712 -0.0105 -0.0029 -179.9846 -179.9709 0.0171 0.0033 179.9913 0.0136 179.9767 -179.918 0.0451 29.931 -150.0086 -150.151 29.9094 -179.9481 0.0297 0.0165 179.9943 179.9509 -0.0635 -0.0137 179.9719 -0.0009 179.9808 -179.9585 0.0232 0.0043 -179.9654 179.9611 -0.0086 -0.0466 119.2127 -119.3238 179.9963 -60.7444 60.719 -0.0957 179.9572 179.9433 -0.0037 -0.004 -179.9726 179.9663 -0.0023 60.7788 -179.9498 -60.677 -119.1912 0.0802 119.353 0.0002 179.9694 -179.988 -0.0188 -0.0131 -179.9973 -179.9913 0.0245 0.0075 179.986 -179.9783 0.0002 0.0068 -179.9899 179.991 -0.0057 -0.004 179.9927 -179.9826 0.0142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 86478 LenC2= 14338 LenP2D= 45115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.63D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00492 0.00672 0.00718 0.00855 0.01004 0.01605 0.01642 0.01662 0.01998 0.02011 0.02096 0.02107 0.02125 0.02149 0.02155 0.02157 0.02158 0.02158 0.02159 0.02160 0.02163 0.02174 0.02180 0.02191 0.02196 0.02228 0.02252 0.02276 0.02405 0.03465 0.04398 0.04812 0.05764 0.07162 0.07180 0.07197 0.07226 0.15406 0.15938 0.15989 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16010 0.16017 0.16040 0.16069 0.16143 0.21842 0.22005 0.22022 0.22789 0.23312 0.23456 0.23834 0.24072 0.24692 0.24748 0.24950 0.25001 0.25044 0.25056 0.25078 0.25147 0.25298 0.28786 0.31648 0.33075 0.33315 0.34127 0.34168 0.34254 0.34268 0.34276 0.34372 0.34790 0.35111 0.35128 0.35178 0.35234 0.35267 0.35279 0.35463 0.36300 0.38361 0.39689 0.40283 0.42213 0.42254 0.42461 0.42743 0.43579 0.43753 0.46425 0.46471 0.46482 0.46561 0.46614 0.46868 0.47244 0.47610 0.48584 0.51020 0.51215 0.51266 0.51957 0.52940 0.55654 0.59464 0.83898 0.86688 RFO step: Lambda=-3.34675978D-08. 1 2 0.00089576 0.00000047 0.00000038 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.65713 1.88294 2.64082 1.88223 2.36349 2.36669 2.62974 2.65269 2.72609 2.57705 2.67274 2.80037 2.67017 2.66638 2.71416 2.79353 2.68793 2.68228 2.67117 2.70168 2.86796 2.06735 2.79813 2.67744 2.86705 2.66332 2.06567 2.07116 2.66469 2.07012 2.66831 2.06539 2.08376 2.09186 2.09193 2.09211 2.08415 2.09217 2.67399 2.06984 2.67185 2.07014 2.07057 1.88799 1.89006 1.96816 2.05065 2.26333 1.82213 1.83806 2.14782 2.28860 2.11015 2.06985 2.10248 1.84713 2.24426 2.17934 2.09059 2.11298 2.07958 2.08437 2.09134 2.10742 2.10597 2.09401 2.08317 1.94914 2.11482 2.21385 2.07335 2.10851 2.10130 2.07355 2.08836 2.12113 2.12638 2.07891 2.07789 2.10173 2.08883 2.09257 2.09845 2.08230 2.10241 1.94392 1.94470 1.94665 1.88040 1.88283 1.86160 1.94805 1.94161 1.94650 1.88219 1.86033 1.88138 2.12302 1.96598 2.19417 2.14088 1.96027 2.18197 2.09734 2.08863 2.09721 2.10076 2.08670 2.09572 2.08846 2.09662 2.09810 0.02682 -3.11230 0.03175 -3.09840 -0.00321 -3.10070 -0.00741 3.00697 3.08335 -0.18545 2.44260 -0.65860 -0.64615 2.53583 0.01279 3.05036 0.01437 2.99125 -2.98559 -0.00871 -0.87920 2.26999 2.09923 -1.03478 -3.12629 0.00632 -0.02584 3.10676 3.12013 -0.00369 0.01874 -3.10507 -0.01758 -3.04793 -3.00232 0.25051 0.87494 -2.26406 -2.46012 0.68407 -3.13784 -0.00728 -0.00369 3.12686 -3.14024 0.00923 0.00890 -3.12482 0.01357 -3.11909 -3.13903 0.01150 0.00512 3.13861 -3.12537 0.00813 0.01577 2.11603 -2.08892 -3.13697 -1.03671 1.04152 0.53704 -2.59279 -2.72541 0.42794 -0.01208 3.13008 3.13758 -0.00344 1.03974 -3.14020 -1.03904 -2.11008 -0.00684 2.09432 0.00021 3.14124 3.12368 -0.01848 -0.00409 3.13313 -3.13462 0.00260 -0.00637 3.13778 3.12725 -0.01178 0.00668 -3.13970 -3.13051 0.00629 -0.00147 -3.13827 3.13756 0.00076 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 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 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00169 0.00187 0.00137 0.00155 0.00003 0.00006 -0.00003 0.00000 -0.00004 -0.00008 -0.00012 0.00002 -0.00002 -0.00006 0.00007 0.00003 0.00006 0.00003 0.00001 0.00000 -0.00005 -0.00006 0.00008 0.00006 0.00001 -0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00005 0.00003 -0.00002 -0.00002 0.00000 -0.00005 0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00012 0.00012 -0.00004 0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00014 -0.00015 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00006 0.00002 0.00002 0.00006 -0.00008 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00008 0.00016 -0.00008 0.00003 0.00005 -0.00009 -0.00015 -0.00012 -0.00018 -0.00011 -0.00012 -0.00008 -0.00008 0.00005 0.00006 0.00011 0.00008 0.00019 0.00015 0.00014 0.00017 0.00006 0.00008 0.00003 0.00007 0.00003 0.00007 -0.00004 -0.00003 -0.00004 -0.00003 -0.00011 -0.00014 -0.00005 -0.00008 0.00086 0.00100 0.00081 0.00095 0.00006 0.00006 0.00003 0.00003 -0.00007 -0.00011 -0.00005 -0.00008 0.00000 -0.00004 -0.00005 -0.00009 -0.00002 -0.00007 0.00003 -0.00001 0.00038 0.00042 0.00041 0.00032 0.00037 0.00035 -0.00028 -0.00052 -0.00026 -0.00049 0.00001 0.00003 0.00006 0.00007 -0.00031 -0.00029 -0.00030 -0.00035 -0.00033 -0.00034 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00007 0.00006 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00003 -0.00006 -0.00004 -0.00008 -0.00003 0.00002 0.00003 0.00008 -0.00011 -0.00008 -0.00005 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00012 0.00002 -0.00005 0.00002 -0.00004 0.00001 0.00001 -0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00007 -0.00006 0.00001 0.00005 -0.00011 0.00003 0.00000 0.00002 -0.00002 -0.00004 -0.00003 0.00002 -0.00014 0.00014 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00012 -0.00016 0.00000 0.00003 -0.00003 0.00003 0.00002 -0.00005 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 0.00006 -0.00004 -0.00002 0.00004 0.00004 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00012 0.00026 0.00020 0.00002 0.00042 -0.00019 -0.00044 -0.00066 -0.00090 -0.00009 -0.00031 0.00039 0.00017 0.00017 -0.00010 0.00028 -0.00004 0.00056 0.00024 -0.00003 -0.00016 -0.00035 -0.00048 -0.00008 0.00005 0.00014 0.00028 0.00004 0.00006 -0.00018 -0.00016 -0.00029 -0.00002 0.00002 0.00029 -0.00072 -0.00068 -0.00110 -0.00106 -0.00002 0.00004 0.00010 0.00017 -0.00004 0.00000 -0.00016 -0.00012 -0.00001 -0.00014 -0.00005 -0.00018 -0.00008 -0.00007 -0.00004 -0.00002 0.00050 0.00052 0.00058 0.00046 0.00047 0.00053 0.00141 0.00135 0.00112 0.00106 0.00005 0.00009 0.00003 0.00007 -0.00035 -0.00037 -0.00042 -0.00033 -0.00035 -0.00040 0.00008 0.00004 0.00007 0.00003 0.00001 0.00000 -0.00005 -0.00006 0.00011 0.00008 0.00007 0.00004 -0.00006 -0.00004 -0.00005 -0.00003 0.00000 -0.00002 0.00004 0.00002 2.65708 1.88290 2.64074 1.88220 2.36352 2.36672 2.62982 2.65258 2.72601 2.57700 2.67278 2.80036 2.67014 2.66639 2.71417 2.79342 2.68795 2.68223 2.67119 2.70164 2.86797 2.06736 2.79804 2.67745 2.86705 2.66331 2.06567 2.07115 2.66469 2.07011 2.66831 2.06538 2.08376 2.09185 2.09193 2.09209 2.08415 2.09216 2.67398 2.06984 2.67185 2.07014 2.07056 1.88799 1.89009 1.96814 2.05072 2.26328 1.82214 1.83810 2.14771 2.28864 2.11015 2.06987 2.10246 1.84709 2.24423 2.17936 2.09045 2.11312 2.07959 2.08438 2.09132 2.10743 2.10597 2.09401 2.08317 1.94914 2.11494 2.21369 2.07335 2.10853 2.10127 2.07358 2.08839 2.12108 2.12636 2.07894 2.07788 2.10173 2.08884 2.09257 2.09846 2.08233 2.10238 1.94391 1.94474 1.94662 1.88040 1.88279 1.86164 1.94806 1.94160 1.94649 1.88217 1.86038 1.88135 2.12308 1.96595 2.19415 2.14092 1.96031 2.18190 2.09734 2.08864 2.09720 2.10076 2.08671 2.09572 2.08846 2.09662 2.09810 0.02690 -3.11218 0.03201 -3.09820 -0.00319 -3.10028 -0.00761 3.00653 3.08269 -0.18635 2.44251 -0.65891 -0.64576 2.53601 0.01295 3.05026 0.01465 2.99121 -2.98503 -0.00847 -0.87923 2.26982 2.09888 -1.03525 -3.12637 0.00636 -0.02570 3.10704 3.12017 -0.00363 0.01857 -3.10523 -0.01787 -3.04796 -3.00230 0.25080 0.87422 -2.26474 -2.46122 0.68300 -3.13786 -0.00724 -0.00359 3.12703 -3.14028 0.00923 0.00873 -3.12494 0.01356 -3.11923 -3.13908 0.01131 0.00503 3.13854 -3.12541 0.00810 0.01627 2.11655 -2.08834 -3.13652 -1.03624 1.04206 0.53846 -2.59144 -2.72429 0.42899 -0.01203 3.13017 3.13761 -0.00337 1.03939 -3.14057 -1.03946 -2.11041 -0.00719 2.09392 0.00030 3.14128 3.12375 -0.01846 -0.00408 3.13313 -3.13467 0.00253 -0.00626 3.13786 3.12732 -0.01175 0.00662 -3.13974 -3.13057 0.00626 -0.00146 -3.13828 3.13759 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.003145 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.183114e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 23 23 24 24 25 21 40 22 41 21 22 6 7 8 13 9 10 12 15 13 21 17 18 12 14 19 26 22 16 20 16 27 28 23 29 24 30 31 32 33 34 35 36 25 37 25 38 39 1.4061 0.9964 1.3975 0.996 1.2507 1.2524 1.3916 1.4037 1.4426 1.3637 1.4144 1.4819 1.413 1.411 1.4363 1.4783 1.4224 1.4194 1.4135 1.4297 1.5177 1.094 1.4807 1.4168 1.5172 1.4094 1.0931 1.096 1.4101 1.0955 1.412 1.093 1.1027 1.107 1.107 1.1071 1.1029 1.1071 1.415 1.0953 1.4139 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 6 6 7 5 5 5 9 5 5 12 7 7 13 7 7 17 12 12 14 8 8 11 6 6 9 11 11 16 8 8 16 14 14 15 10 10 23 10 10 24 11 11 11 31 31 32 14 14 14 34 34 35 1 1 3 2 2 4 17 17 25 18 18 25 23 23 24 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 40 41 7 8 8 13 9 10 10 12 15 15 13 21 21 17 18 18 14 19 19 11 26 26 9 22 22 16 20 20 16 27 27 15 28 28 23 29 29 24 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 9 9 4 13 13 25 37 37 25 38 38 24 39 39 108.1737 108.2926 112.7675 117.4938 129.6795 104.4005 105.3129 123.0611 131.1273 120.9025 118.5936 120.463 105.8328 128.5864 124.8669 119.7821 121.065 119.1514 119.4256 119.8252 120.7461 120.6632 119.9781 119.3568 111.6773 121.17 126.8444 118.794 120.8086 120.3958 118.8056 119.6544 121.5319 121.8328 119.1126 119.0546 120.4204 119.6813 119.8953 120.2323 119.3068 120.4593 111.3782 111.4231 111.5347 107.7391 107.878 106.6616 111.6149 111.2461 111.5264 107.8413 106.5891 107.7952 121.6403 112.6426 125.7169 122.6634 112.3154 125.0177 120.1689 119.6694 120.1612 120.3649 119.5592 120.0758 119.6597 120.1276 120.2122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 41 41 7 8 6 6 8 8 6 6 7 7 5 5 5 5 10 10 5 5 9 9 5 5 15 15 5 5 12 12 7 7 21 21 7 7 13 13 7 7 18 18 7 7 17 17 14 14 19 19 12 12 19 19 12 12 12 14 14 14 6 6 9 9 11 11 20 20 11 11 11 16 16 16 8 8 27 27 10 10 29 29 10 10 30 30 17 17 37 37 18 18 38 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 21 21 22 22 6 6 7 7 7 7 8 8 8 8 13 13 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 21 21 21 21 17 17 17 17 18 18 18 18 12 12 12 12 14 14 14 14 19 19 19 19 19 19 22 22 22 22 16 16 16 16 20 20 20 20 20 20 16 16 16 16 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 3 9 4 13 13 13 9 10 9 10 12 15 12 15 9 22 13 21 13 21 17 18 17 18 11 26 11 26 16 27 16 27 6 22 6 22 1 3 1 3 23 29 23 29 24 30 24 30 8 26 8 26 16 20 16 20 31 32 33 31 32 33 2 4 2 4 15 28 15 28 34 35 36 34 35 36 14 28 14 28 25 37 25 37 25 38 25 38 24 39 24 39 23 39 23 1.5367 -178.3217 1.8193 -177.5255 -0.1839 -177.6572 -0.4248 172.2867 176.6628 -10.6258 139.9506 -37.735 -37.0219 145.2925 0.7326 174.7728 0.8235 171.3862 -171.0618 -0.4991 -50.3743 130.0606 120.2768 -59.2883 -179.1231 0.3619 -1.4807 178.0043 178.7701 -0.2113 1.0739 -177.9074 -1.0075 -174.6337 -172.0204 14.3533 50.1304 -129.7212 -140.9543 39.194 -179.7851 -0.4174 -0.2116 179.1561 -179.9224 0.529 0.5098 -179.0387 0.7774 -178.7107 -179.8531 0.6588 0.2931 179.8291 -179.0704 0.4656 0.9037 121.2398 -119.6861 -179.7353 -59.3992 59.6749 30.7704 -148.5561 -156.1545 24.519 -0.6922 179.3406 179.7699 -0.1974 59.5727 -179.9204 -59.5327 -120.8987 -0.3918 119.9958 0.0123 179.9795 178.9737 -1.059 -0.2342 179.5151 -179.6005 0.1487 -0.3649 179.7815 179.1783 -0.6752 0.3828 -179.8916 -179.3652 0.3604 -0.084 -179.8094 179.7688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:20,19,25,23,24,17,18,16,15,12,14,11,10,8,9,13,7,21,22,6,5,1,3,2,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,25.1/rA:41OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s7;;s8s11;s6s9;s11;s8;s14s15;s10;s10;s11;s14;s1s3s9;s2s4s13;s17;s18;s23s24;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.739714 0.000000 2.272962 4.570603 0.000000 4.347173 2.273004 2.686818 0.000000 4.140454 3.950637 4.546494 4.489765 0.000000 4.563804 2.634345 4.372557 3.564165 1.343998 0.000000 2.857248 4.491986 3.617008 4.320214 1.366507 2.273047 0.000000 5.286074 4.948341 5.906855 5.816755 1.396050 2.366288 2.467842 0.000000 2.341450 3.697207 2.392511 3.034617 2.184278 2.284213 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1.480704 7.526225 5.297898 6.663011 6.049869 5.899463 8.437613 8.990479 3.183503 0.000000 5.284090 8.170569 6.222696 8.044811 4.486140 5.780122 3.809408 4.477907 4.953952 2.458192 4.852444 4.168617 5.978960 5.713726 5.399774 5.936442 1.410094 2.827900 5.210371 6.786054 5.407021 7.400021 0.000000 4.081365 8.358166 5.824302 7.598540 4.889717 6.095932 3.818106 5.226193 4.693321 2.454940 5.623447 4.697842 5.974972 6.838460 6.506886 7.195362 2.823341 1.412009 5.691060 7.994926 4.812009 7.279559 2.445685 0.000000 5.110172 8.879428 6.493972 8.412743 5.218945 6.514534 4.323249 5.319934 5.363205 2.841431 5.496191 4.786609 6.559194 6.575444 6.425657 6.963583 2.448695 2.451782 5.554101 7.612385 5.596003 7.940524 1.415013 1.413884 0.000000 5.319604 6.688774 6.493753 6.749275 2.716058 3.939853 2.920934 2.176729 4.195605 2.710331 2.170506 1.093995 4.635992 3.445028 3.440395 3.900390 3.138534 3.147963 2.728966 4.730364 5.345684 6.018198 3.854280 3.856721 4.168773 0.000000 6.875786 4.495447 6.510835 6.019081 2.661149 2.602275 3.957881 2.170711 4.561483 4.821713 3.942251 3.437634 3.856245 3.464612 1.093105 2.189192 4.737079 6.124658 5.459605 4.734886 5.952536 4.794422 5.973762 7.121127 7.062359 4.336831 0.000000 8.940386 6.873096 8.886572 8.417700 4.616101 4.910438 5.873391 3.418779 6.786079 6.331305 3.442184 3.902572 6.237858 2.172488 2.165153 1.096012 5.935348 7.513302 4.731196 2.740313 8.207550 7.217579 6.823135 8.227315 7.925749 4.996316 2.513501 0.000000 5.108858 6.395126 5.368964 6.744883 2.936102 4.073981 2.721537 2.974511 3.843213 2.183201 4.184704 3.332430 4.473590 4.666063 3.622492 4.408462 1.095459 3.443456 5.143688 5.939580 4.673464 5.876227 2.174443 3.918767 3.440353 3.500187 3.975711 5.196742 0.000000 2.451954 6.803452 4.490635 5.741394 3.914527 4.818063 2.737412 4.665257 3.199282 2.174388 5.652462 4.415367 4.455563 6.851296 6.046052 6.989515 3.439036 1.092955 5.991375 8.194320 3.307974 5.592750 3.920775 2.180128 3.443952 3.512973 6.517894 8.037284 4.344014 0.000000 7.402151 8.904802 8.782862 9.043191 4.979804 6.152531 5.240380 4.041501 6.538493 4.707113 2.176981 2.630271 6.965785 3.480310 4.869426 4.626923 4.730115 4.799891 1.102679 4.074469 7.613749 8.317325 4.844933 4.905842 4.929473 2.356069 5.938196 5.599389 5.108878 5.223203 0.000000 8.649461 9.637797 9.768784 10.116379 5.713737 6.877169 6.166326 4.499815 7.540478 5.602688 2.180806 3.281326 7.857928 2.884494 4.890318 4.219942 5.186355 5.969788 1.106967 2.940734 8.690039 9.239869 5.165861 5.944002 5.556464 3.514178 5.968761 4.986173 5.293048 6.596815 1.784681 0.000000 8.773588 9.302436 9.939451 9.774776 5.699671 6.657387 6.327586 4.495905 7.570975 6.084639 2.182229 3.273555 7.693972 2.888064 4.882786 4.214528 6.040822 6.393315 1.107003 2.952225 8.810581 8.944624 6.305444 6.636870 6.596554 3.494474 5.953325 4.978734 6.162156 6.763441 1.786289 1.775818 0.000000 10.033472 9.707605 10.670725 10.728748 6.297087 7.187211 7.143837 4.874033 8.433818 6.910729 2.889269 4.220679 8.397915 2.182877 4.513330 3.290017 6.288874 7.675460 2.952010 1.107097 9.744261 9.664785 6.516878 7.855804 7.316671 4.986514 5.423380 3.521304 5.945705 8.347330 4.013784 2.499704 3.079669 0.000000 10.404343 9.058986 10.739385 10.397311 6.267258 6.844308 7.374011 4.855164 8.500824 7.486343 3.479421 4.630047 8.164266 2.175057 4.049139 2.640871 6.975072 8.436012 4.074347 1.102882 9.908689 9.260058 7.500564 8.868653 8.441577 5.599461 4.738857 2.369168 6.435673 9.017754 5.158128 4.006484 4.014970 1.786111 0.000000 10.149447 9.384913 10.837222 10.417763 6.291858 6.985861 7.291211 4.875975 8.470098 7.313205 2.887647 4.217501 8.254160 2.181795 4.510149 3.283878 7.015325 8.015078 2.943994 1.107128 9.861330 9.393108 7.456156 8.396634 8.137964 4.975821 5.412713 3.510481 6.736358 8.486039 4.010158 3.055218 2.503117 1.775185 1.785613 0.000000 6.282067 8.823476 7.019012 8.886324 5.190038 6.457802 4.683074 5.007542 5.827882 3.447755 5.174167 4.725149 6.753299 5.849802 5.708439 6.079976 2.171889 3.923170 5.506283 6.764431 6.304411 8.167568 1.095311 3.440281 2.181604 4.594006 6.265157 6.858332 2.498264 5.016001 5.293838 5.254289 6.612616 6.362375 7.405887 7.525660 0.000000 4.412532 9.132099 6.386450 8.160400 5.801805 6.955239 4.696413 6.161682 5.432779 3.444204 6.409598 5.535034 6.748407 7.698623 7.483377 8.143734 3.918806 2.172553 6.290639 8.800962 5.382591 7.974603 3.440053 1.095472 2.179804 4.594253 8.121165 9.196216 5.014229 2.506525 5.387130 6.550657 7.160752 8.638461 9.725947 9.113825 4.348425 0.000000 6.023432 9.967857 7.446168 9.474253 6.290747 7.599586 5.418939 6.302418 6.441084 3.937127 6.210331 5.668653 7.652001 7.279728 7.357099 7.776911 3.441384 3.444581 6.069513 8.175642 6.593551 9.026122 2.181562 2.181452 1.095696 5.055898 8.028837 8.712187 4.344888 4.350087 5.425981 5.915429 7.094658 7.751118 9.024797 8.686715 2.515302 2.514233 0.000000 0.996410 6.256803 2.376066 4.534223 5.298086 5.547251 4.013011 6.572483 3.250463 4.135486 8.291134 6.911925 4.455366 9.241622 7.717766 8.964342 5.234323 3.740899 8.941354 10.708726 1.960588 4.920427 5.875036 4.601310 5.609474 6.273926 7.756096 9.867016 5.836107 3.202497 8.302504 9.545745 9.721987 10.961525 11.356875 11.124390 6.833418 4.797407 6.427734 0.000000 6.223821 0.996033 4.827804 2.388694 5.096879 3.757856 5.509607 6.134781 4.513311 6.960531 8.454639 7.355731 3.243855 8.496097 6.173008 7.435018 7.715941 7.814675 9.780531 9.856664 5.023786 1.954162 9.101710 9.187267 9.767058 7.600538 5.422018 7.742643 7.360417 7.537545 9.809580 10.585024 10.182187 10.642020 9.934207 10.251900 9.770875 9.913997 10.854146 6.705305 0.000000 0.2934379 0.1660353 0.1148016 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= 268 269 270 271 271 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 86478 LenC2= 14195 LenP2D= 44592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.96D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1142.02151840787 -1141.29499457843 0.726523829434 -1142.14633270133 -0.851338122900 -1142.51823516604 -0.371902464705 -1142.52724008922 -0.009004923187 -1142.54918720160 -0.021947112379 -1142.55042034917 -0.001233147565 -1142.55059729130 -0.000176942131 -1142.55061949034 -0.000022199041 -1142.55062879226 -0.000009301917 -1142.55076649179 -0.000137699535 -1142.55076363149 0.000002860299 -1142.55076785459 -0.000004223098 -1142.55076804082 -0.000000186230 -1142.55076822199 -0.000000181168 -1142.55076822807 -0.000000006076 -1142.55076822903 -0.000000000965 -1142.55076822904 -0.000000000013 -1142.55076822906 -0.000000000018 -1142.55076822910 -0.000000000035 -1142.55076823 20 1.139013708239e+03 -6.918714558794e+03 2.511487878210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 983040000 MDV= 186634757 LenX= 186634757 LenY= 186554792 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77865136e+00 1.11517570e+00 -3.11365906e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 6 6 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 0.021515140 0.017016453 -0.016462767 0.023882497 -0.018643197 0.002259271 -0.009750853 0.001509219 0.006729060 -0.014355389 0.002149371 -0.003749131 0.009546687 0.011054698 0.001770371 0.007554884 -0.026185856 -0.000353082 0.003460252 0.005742211 -0.003126734 0.015114997 0.001017593 0.002243962 -0.003922874 -0.000030320 -0.002614795 0.005193979 0.001641618 0.000376212 -0.004040868 0.000033464 -0.017628889 -0.001055154 0.000164985 -0.006202175 -0.021559312 -0.011331280 0.002835441 0.013740879 -0.000930377 0.014175572 -0.000500246 0.000587551 0.016443474 -0.006040498 0.000599227 0.006634650 0.000355164 0.001381061 0.012397816 0.003454951 0.001528347 -0.012374515 -0.000016467 -0.000046645 -0.006654618 0.005617438 -0.000383223 0.003644639 -0.030034286 -0.001092609 0.008963551 -0.026038315 -0.007983809 -0.002215841 0.001325249 0.005349684 0.009406053 0.002349923 0.003052142 -0.009458939 0.004862497 0.011874496 0.000495501 -0.002884555 -0.000391838 -0.004018859 -0.005777561 -0.000189149 0.002853151 0.004154354 -0.000313348 0.004023378 -0.002478581 -0.004239436 0.003794275 -0.002610272 -0.004022177 -0.003407923 -0.003333137 0.000069004 -0.003564055 0.008120131 0.002918709 -0.001649644 0.007501275 -0.004046101 -0.001604569 0.006354593 0.002944688 -0.005439892 0.000600762 0.000044139 0.004842259 0.005819111 -0.003900088 -0.005282480 0.000785704 0.002902719 0.005629870 0.001436184 0.002734465 -0.005699254 0.002598225 0.006247069 0.000084565 -0.010317398 0.003589245 0.002340566 -0.010629109 -0.002422705 -0.000435474 0.030034286 0.008437532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.58473610979 -1142.58476656822 -0.000030458431 -1142.58476429935 0.000002268878 -1142.58476690374 -0.000002604389 -1142.58476693361 -0.000000029877 -1142.58476695683 -0.000000023216 -1142.58476695793 -0.000000001102 -1142.58476695799 -0.000000000062 -1142.58476695800 -0.000000000010 -1142.58476696 9 1.137166369765e+03 -6.836121264936e+03 2.471141688055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 983040000 MDV= 186634757 LenX= 186634757 LenY= 186554792 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811006 -18.806531 -18.765092 -18.763753 -14.103650 -14.045508 -10.043755 -10.040670 -9.975707 -9.962121 -9.957410 -9.939907 -9.939084 -9.927135 -9.925656 -9.922764 -9.921819 -9.920428 -9.919568 -9.918699 -9.917885 -9.915719 -9.914416 -9.902264 -9.902110 -1.016688 -1.014043 -0.989043 -0.935712 -0.932762 -0.818745 -0.798830 -0.778918 -0.757278 -0.713852 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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 O O O O N N C C 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 -0.417910 -0.402556 -0.210395 -0.217758 -0.319548 0.021035 0.218128 0.567518 -0.039036 0.378032 0.380296 -0.603243 -0.090149 0.345319 -0.408578 -0.423098 -0.397106 -0.373492 -0.816926 -0.811465 0.096657 0.118886 -0.223772 -0.231424 -0.244562 0.256397 0.249497 0.247027 0.243228 0.239256 0.235928 0.229742 0.232098 0.229550 0.235319 0.231070 0.236118 0.235746 0.236872 0.384389 0.382907 0.00000 -14.04551 -10.04376 -10.04067 -9.97571 -9.96212 -9.95741 -9.93991 -9.93908 -9.92713 -9.92566 -9.92276 -9.92182 -9.92043 -9.91957 -9.91870 -9.91789 -9.91572 -9.91442 -9.90226 -9.90211 -1.01669 -1.01404 -0.98904 -0.93571 -0.93276 -0.81875 -0.79883 -0.77892 -0.75728 -0.71385 -0.70401 -0.69201 -0.68907 -0.65383 -0.63926 -0.63241 -0.59795 -0.57878 -0.56128 -0.55681 -0.54816 -0.52675 -0.51458 -0.49676 -0.46751 -0.46218 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13238 0.85935 0.95408 0.89929 1.16032 1.12615 1.15398 0.38922 0.35906 0.39209 1.13239 0.85934 0.95695 0.89486 1.17707 1.06762 1.19440 0.39376 0.29311 0.43147 1.13256 0.85912 0.97883 0.86369 1.09483 1.15490 1.11809 0.26458 0.41108 0.33917 1.13256 0.85913 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0.47352 0.14309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N C C 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 -0.425933 -0.400976 -0.216850 -0.228592 -0.342562 -0.019060 0.260406 0.466311 -0.029290 0.306659 0.364555 -0.550381 -0.031314 0.324657 -0.414823 -0.406719 -0.354219 -0.363517 -0.814325 -0.807813 0.095533 0.126907 -0.232153 -0.239726 -0.235748 0.271522 0.279495 0.237262 0.256214 0.278466 0.236238 0.227279 0.229061 0.227363 0.232772 0.229502 0.232417 0.232341 0.233223 0.382424 0.383395 0.00000 2.43827957e+00 1.04199683e+00 -3.01536341e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1975 2.6485 -0.7664 6.7831 -142.0548 -129.7617 -139.1425 -2.2256 3.8414 -9.3995 -5.0685 7.2246 -2.1561 -2.2256 3.8414 -9.3995 122.8181 28.1698 5.8296 -39.7153 -9.6286 -4.1921 -4.0182 10.3345 3.6354 28.3338 -7364.3810 -3441.4163 -855.9162 -175.5639 -14.8933 259.8212 280.4070 -40.1052 394.6030 -1556.1646 -1331.3897 -711.8885 -48.2542 -11.9490 -35.7904 0 -1142.584767 7.899E-9 1.398E-5 -3.7682851,5.3713206,-1.6030355,-1.6546703,2.8560164,-6.9882637 C01 [X(C19H16N2O4)] 2.4382796 1.0419968 -0.3015363 @ -0.000001042 -0.000010251 0.000008618 -0.000014359 0.000023021 -0.000007313 -0.000002275 -0.000005789 0.000010179 -0.000018801 0.000010948 -0.000012551 0.000042208 0.000040111 0.000004249 -0.000027976 0.000006272 -0.000004596 0.000018780 -0.000014486 0.000016608 -0.000023516 -0.000001068 -0.000031610 -0.000060669 -0.000012347 -0.000020229 -0.000020681 0.000003252 -0.000022029 0.000009568 -0.000007241 0.000015850 -0.000008740 -0.000012580 0.000000533 0.000011706 -0.000042470 0.000030005 -0.000001259 0.000016509 -0.000013304 0.000008060 0.000010841 0.000006766 -0.000002003 -0.000008079 0.000007096 0.000006183 0.000005281 0.000013712 0.000011732 -0.000011837 0.000004306 0.000004603 0.000006157 0.000004254 0.000003896 0.000006173 0.000001301 0.000018610 0.000015547 -0.000021036 0.000035114 -0.000005988 0.000043196 -0.000000830 -0.000006775 -0.000005025 -0.000002832 0.000002181 -0.000002519 -0.000000935 0.000000280 -0.000011450 -0.000003325 0.000005360 0.000001635 0.000003170 0.000003656 0.000006947 -0.000000461 0.000005564 0.000004010 0.000003285 0.000002110 -0.000004819 0.000003626 -0.000002271 -0.000002994 -0.000000705 -0.000002154 -0.000001760 -0.000000729 -0.000005261 -0.000006056 -0.000006485 -0.000005347 -0.000004838 -0.000001524 -0.000002170 -0.000001602 0.000001500 0.000004912 0.000003353 -0.000002716 -0.000005294 0.000004227 0.000000906 0.000003619 -0.000007404 -0.000001488 -0.000004979 -0.000005821 -0.000001198 -0.000001508 -0.000008152 0.000011588 -0.000011094 0.000001854 0.000010015 0.000007194 0.000006413 320.21429999999975 AuxInfo=1/0/N:20,19,25,23,24,17,18,16,15,12,14,11,10,8,9,13,7,21,22,6,5,1,3,2,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,25.1/rA:41OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s7;;s8s11;s6s9;s11;s8;s14s15;s10;s10;s11;s14;s1s3s9;s2s4s13;s17;s18;s23s24;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000176573 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:20,19,25,23,24,17,18,16,15,12,14,11,10,8,9,13,7,21,22,6,5,1,3,2,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,25.1/rA:41OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s7;;s8s11;s6s9;s11;s8;s14s15;s10;s10;s11;s14;s1s3s9;s2s4s13;s17;s18;s23s24;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17863.inp" -scrdir="/scratch/" chk=000176573-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 000176573 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 16 16 16 16 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000043 0.108948 0.026985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.123163e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2085.2284643614 282 664 282 88 88 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:20,19,25,23,24,17,18,16,15,12,14,11,10,8,9,13,7,21,22,6,5,1,3,2,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,25.1/rA:41OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s7;;s8s11;s6s9;s11;s8;s14s15;s10;s10;s11;s14;s1s3s9;s2s4s13;s17;s18;s23s24;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.678343 0.000000 2.320875 4.404687 0.000000 4.131916 2.326061 3.091854 0.000000 4.356300 4.134312 4.569186 4.559292 0.000000 4.671314 2.797057 4.372918 3.591079 1.391596 0.000000 3.080082 4.615775 3.638643 4.395722 1.403744 2.327868 0.000000 5.614023 5.166515 5.978741 5.888956 1.442582 2.423037 2.576325 0.000000 2.400592 3.736628 2.430691 3.097632 2.240433 2.317233 1.414355 3.660399 0.000000 3.305461 6.069111 4.351065 5.719953 2.536954 3.730118 1.481893 3.143541 2.636954 0.000000 7.331089 7.516994 8.162808 8.157322 3.779472 4.803502 4.540698 2.455971 5.820125 4.440954 0.000000 5.943793 6.412555 6.778468 6.850791 2.484210 3.631127 3.152297 1.412991 4.424506 3.191862 1.413523 0.000000 3.676630 2.390978 3.121352 2.426777 2.177197 1.363715 2.274145 3.536126 1.436271 3.733105 5.893835 4.592145 0.000000 8.281362 7.569166 8.788777 8.594107 4.279031 5.057611 5.300197 2.836727 6.486213 5.397084 1.429668 2.455133 6.307144 0.000000 6.788777 5.223594 6.790269 6.457657 2.453621 2.873854 3.740024 1.410989 4.627412 4.380901 2.849394 2.451324 4.167850 2.469856 0.000000 8.020807 6.517933 8.162485 7.816898 3.740115 4.241138 4.952172 2.427671 5.962331 5.347789 2.450041 2.806586 5.554320 1.416838 1.409367 0.000000 4.515427 6.774927 5.214934 6.770023 3.127745 4.385825 2.512596 3.298883 3.702884 1.422392 4.278306 3.321544 4.615514 5.059775 4.261258 5.032685 0.000000 3.013309 6.998579 4.726744 6.229306 3.685720 4.795296 2.526154 4.264432 3.343443 1.419400 5.143414 3.971885 4.608915 6.309253 5.603114 6.475900 2.450475 0.000000 8.010572 8.860145 9.161620 9.279378 5.020336 6.120303 5.534401 3.841537 6.851296 5.148309 1.517660 2.536778 7.101237 2.562372 4.366909 3.849952 4.995165 5.502333 0.000000 9.751543 8.953393 10.297224 10.069346 5.796008 6.533864 6.797039 4.353807 8.001527 6.788740 2.562740 3.852172 7.806935 1.517177 3.853884 2.546472 6.333356 7.621806 2.982622 0.000000 1.406095 4.447746 1.250708 3.159050 3.686478 3.725343 2.606481 5.076647 1.478274 3.311286 7.130655 5.726992 2.583742 7.874811 6.058453 7.388303 4.374771 3.608017 8.047355 9.382237 0.000000 4.337905 1.397463 3.281008 1.252400 3.599243 2.478398 3.716260 4.866604 2.608808 5.145109 7.213331 5.959441 1.480704 7.526225 5.297897 6.663011 6.049868 5.899463 8.437613 8.990479 3.183502 0.000000 5.284090 8.170569 6.222696 8.044810 4.486140 5.780121 3.809408 4.477906 4.953952 2.458192 4.852444 4.168618 5.978960 5.713727 5.399774 5.936442 1.410095 2.827900 5.210371 6.786055 5.407020 7.400021 0.000000 4.081365 8.358166 5.824302 7.598540 4.889718 6.095932 3.818106 5.226192 4.693321 2.454940 5.623446 4.697841 5.974972 6.838460 6.506885 7.195362 2.823341 1.412009 5.691060 7.994926 4.812009 7.279559 2.445685 0.000000 5.110172 8.879428 6.493973 8.412743 5.218944 6.514533 4.323249 5.319933 5.363205 2.841431 5.496190 4.786608 6.559194 6.575444 6.425656 6.963582 2.448695 2.451782 5.554101 7.612384 5.596003 7.940524 1.415012 1.413884 0.000000 5.319603 6.688774 6.493754 6.749275 2.716058 3.939853 2.920933 2.176729 4.195605 2.710330 2.170506 1.093995 4.635992 3.445029 3.440395 3.900390 3.138534 3.147963 2.728967 4.730365 5.345684 6.018198 3.854280 3.856720 4.168772 0.000000 6.875786 4.495447 6.510835 6.019081 2.661149 2.602275 3.957881 2.170711 4.561483 4.821713 3.942251 3.437635 3.856245 3.464612 1.093105 2.189193 4.737078 6.124658 5.459605 4.734887 5.952536 4.794423 5.973762 7.121127 7.062359 4.336831 0.000000 8.940386 6.873097 8.886572 8.417700 4.616101 4.910438 5.873391 3.418780 6.786080 6.331305 3.442185 3.902573 6.237859 2.172488 2.165154 1.096013 5.935348 7.513303 4.731196 2.740313 8.207550 7.217579 6.823136 8.227315 7.925749 4.996316 2.513501 0.000000 5.108857 6.395126 5.368964 6.744882 2.936101 4.073980 2.721536 2.974511 3.843212 2.183201 4.184704 3.332430 4.473590 4.666063 3.622491 4.408461 1.095458 3.443456 5.143688 5.939580 4.673463 5.876226 2.174443 3.918767 3.440352 3.500186 3.975711 5.196742 0.000000 2.451954 6.803452 4.490636 5.741395 3.914528 4.818064 2.737412 4.665256 3.199282 2.174388 5.652462 4.415367 4.455563 6.851296 6.046052 6.989515 3.439036 1.092955 5.991375 8.194320 3.307975 5.592751 3.920775 2.180128 3.443952 3.512972 6.517895 8.037284 4.344014 0.000000 7.402151 8.904802 8.782862 9.043191 4.979804 6.152530 5.240379 4.041501 6.538492 4.707112 2.176980 2.630271 6.965785 3.480310 4.869426 4.626922 4.730115 4.799891 1.102680 4.074469 7.613749 8.317325 4.844933 4.905841 4.929472 2.356069 5.938196 5.599389 5.108878 5.223203 0.000000 8.649461 9.637797 9.768784 10.116378 5.713737 6.877168 6.166326 4.499815 7.540478 5.602687 2.180805 3.281326 7.857928 2.884494 4.890317 4.219941 5.186355 5.969787 1.106967 2.940734 8.690038 9.239869 5.165860 5.944001 5.556463 3.514178 5.968761 4.986173 5.293048 6.596815 1.784681 0.000000 8.773588 9.302436 9.939451 9.774775 5.699671 6.657387 6.327586 4.495905 7.570975 6.084638 2.182229 3.273555 7.693973 2.888063 4.882786 4.214528 6.040822 6.393314 1.107003 2.952225 8.810580 8.944624 6.305444 6.636870 6.596553 3.494475 5.953325 4.978735 6.162156 6.763440 1.786289 1.775819 0.000000 10.033471 9.707605 10.670725 10.728747 6.297086 7.187211 7.143836 4.874034 8.433818 6.910729 2.889269 4.220679 8.397915 2.182876 4.513329 3.290016 6.288874 7.675460 2.952010 1.107096 9.744261 9.664785 6.516878 7.855804 7.316671 4.986514 5.423379 3.521303 5.945705 8.347330 4.013784 2.499704 3.079669 0.000000 10.404342 9.058986 10.739385 10.397310 6.267257 6.844307 7.374010 4.855164 8.500823 7.486343 3.479421 4.630047 8.164265 2.175056 4.049139 2.640870 6.975072 8.436012 4.074347 1.102882 9.908688 9.260057 7.500564 8.868652 8.441576 5.599461 4.738857 2.369167 6.435672 9.017754 5.158127 4.006484 4.014970 1.786111 0.000000 10.149447 9.384914 10.837222 10.417763 6.291858 6.985862 7.291211 4.875976 8.470099 7.313205 2.887647 4.217502 8.254160 2.181795 4.510150 3.283878 7.015326 8.015078 2.943993 1.107128 9.861330 9.393109 7.456156 8.396634 8.137963 4.975822 5.412714 3.510482 6.736358 8.486039 4.010158 3.055218 2.503116 1.775185 1.785613 0.000000 6.282067 8.823476 7.019012 8.886323 5.190037 6.457801 4.683074 5.007541 5.827881 3.447755 5.174166 4.725149 6.753298 5.849802 5.708439 6.079975 2.171889 3.923170 5.506283 6.764431 6.304411 8.167567 1.095311 3.440281 2.181603 4.594006 6.265157 6.858332 2.498263 5.016001 5.293837 5.254288 6.612616 6.362375 7.405887 7.525660 0.000000 4.412532 9.132098 6.386450 8.160399 5.801805 6.955239 4.696413 6.161681 5.432779 3.444203 6.409597 5.535033 6.748407 7.698623 7.483376 8.143734 3.918807 2.172552 6.290640 8.800962 5.382590 7.974603 3.440053 1.095472 2.179804 4.594253 8.121165 9.196216 5.014229 2.506524 5.387129 6.550657 7.160752 8.638461 9.725947 9.113825 4.348425 0.000000 6.023432 9.967857 7.446168 9.474252 6.290746 7.599585 5.418939 6.302417 6.441084 3.937127 6.210330 5.668652 7.652001 7.279728 7.357098 7.776910 3.441384 3.444581 6.069513 8.175641 6.593551 9.026122 2.181561 2.181452 1.095696 5.055897 8.028837 8.712186 4.344888 4.350087 5.425980 5.915428 7.094658 7.751117 9.024796 8.686714 2.515302 2.514233 0.000000 0.996409 6.256802 2.376066 4.534222 5.298086 5.547250 4.013011 6.572482 3.250463 4.135486 8.291133 6.911925 4.455365 9.241622 7.717765 8.964342 5.234322 3.740899 8.941354 10.708726 1.960587 4.920427 5.875036 4.601310 5.609474 6.273926 7.756096 9.867016 5.836106 3.202498 8.302504 9.545744 9.721987 10.961525 11.356874 11.124390 6.833417 4.797407 6.427734 0.000000 6.223821 0.996032 4.827804 2.388694 5.096880 3.757856 5.509608 6.134781 4.513312 6.960532 8.454639 7.355732 3.243856 8.496097 6.173008 7.435018 7.715941 7.814675 9.780531 9.856664 5.023786 1.954162 9.101711 9.187267 9.767058 7.600538 5.422018 7.742644 7.360417 7.537546 9.809580 10.585024 10.182188 10.642020 9.934207 10.251900 9.770875 9.913997 10.854146 6.705305 0.000000 C19H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:20,19,25,23,24,17,18,16,15,12,14,11,10,8,9,13,7,21,22,6,5,1,3,2,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,25.1/rA:41OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s7;;s8s11;s6s9;s11;s8;s14s15;s10;s10;s11;s14;s1s3s9;s2s4s13;s17;s18;s23s24;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2934379 0.1660353 0.1148016 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 86478 LenC2= 14195 LenP2D= 44592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.96D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1142.08314006527 -1141.52971526986 0.553424795403 -1142.20023771751 -0.670522447651 -1142.44079765022 -0.240559932708 -1142.54733556174 -0.106537911516 -1142.58157574273 -0.034240180989 -1142.58371572034 -0.002139977615 -1142.58454710587 -0.000831385526 -1142.58462760514 -0.000080499275 -1142.58464566879 -0.000018063644 -1142.58476524126 -0.000119572474 -1142.58476498474 0.000000256517 -1142.58476571593 -0.000000731183 -1142.58476578129 -0.000000065363 -1142.58476586876 -0.000000087469 -1142.58476587228 -0.000000003515 -1142.58476587284 -0.000000000569 -1142.58476587284 0.000000000006 -1142.58476587284 -0.000000000002 -1142.58476587 19 1.137166300104e+03 -6.836121064631e+03 2.471141534292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489374. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 6.80D+02 1.13D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.77D+02 3.29D+00. 123 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.24D+00 7.45D-02. 123 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.68D-03 2.73D-03. 98 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.77D-07 3.18D-05. 18 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.82D-11 3.89D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 4.76D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 611 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.127 12.306 261.014 12.415 -25.289 149.932 570.317 26.042 489.949 40.096 -88.915 306.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5024.600S 2017-09-20T18:51:31.000+02:00 -18.81101 -18.80653 -18.76510 -18.76375 -14.10365 -14.04552 -10.04376 -10.04067 -9.97571 -9.96212 -9.95742 -9.93991 -9.93908 -9.92714 -9.92566 -9.92276 -9.92182 -9.92043 -9.91957 -9.91870 -9.91789 -9.91572 -9.91441 -9.90226 -9.90211 -1.01669 -1.01404 -0.98905 -0.93571 -0.93276 -0.81875 -0.79883 -0.77892 -0.75728 -0.71385 -0.70402 -0.69201 -0.68907 -0.65383 -0.63926 -0.63241 -0.59795 -0.57878 -0.56128 -0.55681 -0.54816 -0.52675 -0.51458 -0.49676 -0.46751 -0.46218 -0.45199 -0.44555 -0.42806 -0.42267 -0.41975 -0.41058 -0.40937 -0.40465 -0.39633 -0.39477 -0.39338 -0.38675 -0.38103 -0.37612 -0.37492 -0.36378 -0.35299 -0.35010 -0.34706 -0.33927 -0.33354 -0.32788 -0.32085 -0.31837 -0.31445 -0.30923 -0.27726 -0.27447 -0.26937 -0.26192 -0.25324 -0.24142 -0.23931 -0.23148 -0.22906 -0.22289 -0.21342 -0.08683 -0.08453 -0.05380 -0.05313 -0.04267 -0.03647 -0.01191 0.03439 0.04404 0.05275 0.07386 0.07517 0.08078 0.08413 0.08879 0.10652 0.11694 0.11790 0.12006 0.12627 0.13043 0.13472 0.13647 0.13769 0.13972 0.14554 0.15331 0.15954 0.16098 0.16699 0.16846 0.17071 0.18901 0.19026 0.19732 0.20052 0.21038 0.21303 0.22773 0.22821 0.23057 0.24753 0.25215 0.25415 0.26773 0.27027 0.27258 0.27548 0.28594 0.28767 0.28915 0.29222 0.29676 0.30356 0.31178 0.32198 0.32231 0.32974 0.33676 0.34264 0.34643 0.34844 0.35382 0.35604 0.35784 0.36303 0.36676 0.37229 0.37964 0.38184 0.38830 0.39209 0.39499 0.39873 0.40275 0.40998 0.41630 0.42295 0.42816 0.43267 0.43713 0.44517 0.44982 0.45967 0.46586 0.47300 0.47868 0.48287 0.49458 0.50054 0.50628 0.51718 0.52614 0.54537 0.55010 0.55682 0.56606 0.58001 0.59446 0.60375 0.60787 0.61641 0.61986 0.62626 0.63299 0.63524 0.64253 0.64856 0.67146 0.67499 0.68328 0.69630 0.71260 0.71527 0.73222 0.75259 0.76508 0.77011 0.78316 0.80440 0.81757 0.83089 0.83726 0.84796 0.85812 0.87141 0.87800 0.89623 0.90327 0.90981 0.92493 0.95085 0.95328 0.95926 0.96999 0.97919 0.98460 1.00282 1.00873 1.02142 1.02842 1.04057 1.07465 1.07828 1.08125 1.09675 1.09872 1.11482 1.12827 1.14351 1.14400 1.15698 1.18974 1.19701 1.19802 1.21662 1.23766 1.27474 1.35141 1.35922 1.36983 1.44461 1.49393 1.49710 1.52112 1.57488 1.60576 1.69299 1.75844 22.24963 22.31487 22.42752 22.49719 22.53159 22.53619 22.54394 22.57395 22.58520 22.61448 22.61737 22.63521 22.66095 22.66943 22.67710 22.70769 22.75283 22.76592 22.79268 31.48826 31.53180 41.44825 41.45858 41.53560 41.55585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N C C 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 -0.425926 -0.400960 -0.216845 -0.228586 -0.342567 -0.019042 0.260380 0.466394 -0.029212 0.306745 0.364575 -0.550533 -0.031497 0.324774 -0.414862 -0.406825 -0.354219 -0.363613 -0.814375 -0.807857 0.095579 0.126961 -0.232208 -0.239679 -0.235769 0.271580 0.279510 0.237293 0.256187 0.278501 0.236260 0.227303 0.229083 0.227373 0.232771 0.229509 0.232432 0.232323 0.233241 0.382413 0.383391 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.043513 -0.017569 -0.216845 -0.228586 -0.342567 -0.019042 0.260380 0.466394 -0.029212 0.306745 0.364575 -0.278953 -0.031497 0.324774 -0.135352 -0.169532 -0.098033 -0.085112 -0.121729 -0.118204 0.095579 0.126961 0.000225 -0.007357 -0.002528 0.00000 2.45401649e+00 1.04635802e+00 -6.28614256e-02 3.18126584e+02 1.23055443e+01 2.61014214e+02 1.24151937e+01 -2.52891992e+01 1.49931719e+02 -3.5555 -0.0008 -0.0006 -0.0004 3.7909 6.5099 24.0667 31.4304 35.9594 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0609 31.3548 35.9216 46.1578 52.7380 59.9752 70.6995 100.9095 111.4102 132.4877 134.5728 161.1620 166.6726 171.2820 199.4153 234.0087 241.5621 258.2829 280.5151 296.8125 303.1271 338.7410 377.6137 406.2948 418.9014 424.4160 446.5302 472.1105 496.9239 514.4808 539.9590 560.9020 579.7110 591.0058 614.3662 623.5734 637.0513 645.2808 656.8100 682.1311 696.4675 702.5092 717.7654 728.2704 742.7818 754.8503 784.4715 793.6098 831.3506 855.2183 883.6447 890.9453 931.2144 957.6601 965.5050 979.1881 983.8899 989.9912 994.9590 998.5585 1000.4592 1030.0705 1031.4838 1035.6094 1054.2449 1081.5512 1096.0663 1125.9412 1137.3733 1152.5196 1175.0972 1189.9484 1196.2208 1231.8808 1249.8306 1269.9105 1285.0855 1322.5357 1327.7989 1350.9975 1372.7932 1376.9536 1395.4034 1405.9435 1407.6178 1416.1883 1434.9955 1461.7933 1464.3321 1471.5582 1476.3410 1478.6039 1480.0162 1502.7249 1533.5656 1583.7799 1590.0201 1614.3141 1622.7483 1642.9723 1665.3580 2970.7505 2973.0066 3042.3167 3047.0280 3086.8714 3089.7001 3128.8527 3133.2248 3137.7544 3150.2565 3154.6494 3164.3347 3177.6036 3180.9635 3503.9927 3513.8930 10.2090 4.1353 5.2165 4.9803 4.6120 4.8504 7.6166 6.0516 1.1131 4.6544 4.4329 1.8373 2.0754 6.5723 3.5893 4.5807 4.6207 6.3081 5.4832 2.7521 4.5087 8.1613 5.1619 2.8443 3.7392 5.8619 2.9537 4.7521 5.4708 4.6235 4.2770 1.9677 2.6248 1.5764 6.1947 4.9833 4.6223 4.0339 2.8511 5.9852 6.2685 1.8383 3.2324 5.9660 4.2402 2.9753 7.3726 3.6740 1.3589 1.2442 4.5009 1.4465 1.4273 1.4213 3.8240 1.7277 3.8073 5.1544 1.6481 1.6296 1.3756 2.5290 1.4699 2.8024 1.6403 1.7674 2.1729 3.0251 1.8141 3.5029 1.0542 2.0433 1.1426 2.1172 2.6113 2.5095 1.3590 1.4838 4.5695 4.8758 6.7487 6.1980 1.2393 5.5349 1.3294 2.6547 2.3135 1.0503 2.8615 1.4129 1.0529 1.2202 3.4167 2.7436 7.1881 5.9596 7.2013 6.0854 6.3847 9.0702 9.0799 1.0378 1.0384 1.0969 1.0968 1.0984 1.0978 1.0851 1.0901 1.0889 1.0944 1.0922 1.0991 1.0954 1.0969 1.0637 1.0640 0.0035 0.0024 0.0040 0.0063 0.0076 0.0103 0.0224 0.0363 0.0081 0.0481 0.0473 0.0281 0.0340 0.1136 0.0841 0.1478 0.1589 0.2479 0.2542 0.1428 0.2441 0.5518 0.4337 0.2766 0.3866 0.6221 0.3470 0.6241 0.7959 0.7210 0.7347 0.3647 0.5197 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