Gaussian 09 GINC-KIMIK2133 CBGUSER 000094577 EM64L-G09RevD.01 21-Jun-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 294.1968999999998 0 1 AuxInfo=1/0/N:21,23,22,19,18,13,15,20,12,10,9,8,14,6,7,16,11,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:34OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;s6;s7;s1s7;s10;s8s12;s2s11;s9s14;s3s9;s4s5s16;s10;s12;s1s2;s5;s18;s19s22;s13;s15;s18;s19;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32122.inp" -scrdir="/scratch/" chk=000094577.chk nprocshared=8 mem=31GB #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 000094577 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 14 15 16 18 18 19 19 20 20 21 21 21 22 22 23 11 20 14 20 16 17 8 17 21 7 8 9 10 11 13 15 16 12 18 14 13 19 24 15 25 17 22 26 23 27 28 29 30 31 32 23 33 34 1.3678 1.4365 1.3609 1.4342 1.2227 1.2266 1.437 1.3903 1.4614 1.4342 1.4083 1.4155 1.4485 1.4126 1.4023 1.3961 1.4661 1.4132 1.4221 1.3793 1.3975 1.4074 1.0884 1.3691 1.0844 1.4934 1.3985 1.0844 1.3894 1.089 1.0959 1.096 1.0941 1.0945 1.0945 1.3829 1.0861 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 8 8 17 7 7 8 6 6 10 5 5 6 6 6 15 7 7 12 1 1 7 10 10 13 8 8 12 2 2 11 9 9 14 3 3 9 4 4 5 10 10 22 12 12 23 1 1 1 2 2 28 5 5 5 30 30 31 18 18 23 19 19 22 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 20 20 17 21 21 8 9 9 10 11 11 6 13 13 15 16 16 12 18 18 7 14 14 13 19 19 12 24 24 11 15 15 14 25 25 9 17 17 5 16 16 22 26 26 23 27 27 2 28 29 28 29 29 30 31 32 31 32 32 23 33 33 22 34 34 102.5324 100.9414 122.6145 118.6868 118.6987 120.1725 119.4793 120.3482 119.6612 115.2591 125.0797 120.7479 120.2614 118.9907 122.8709 119.2723 117.8568 118.6157 125.64 115.7443 126.4564 110.1085 123.4351 120.1175 121.0513 118.8312 122.4425 120.3693 117.1882 113.5059 124.6495 121.8446 117.1109 122.451 120.4381 122.4994 117.453 120.0475 126.9008 116.1296 116.9696 122.8045 121.6599 115.5356 121.2997 120.5294 118.1709 112.9116 108.7475 108.7512 108.8413 108.8547 108.6535 111.0375 109.702 109.7071 107.5996 107.5981 111.1667 119.8971 119.9293 120.1736 119.2032 120.3367 120.4601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 11 20 20 14 14 14 17 17 21 21 8 8 21 21 8 8 8 17 17 17 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 5 5 6 6 6 6 16 16 6 6 15 15 7 7 18 18 7 7 12 12 1 1 7 7 10 10 19 19 10 10 13 13 2 2 11 11 3 3 9 9 10 10 26 26 12 12 27 27 18 18 33 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 11 11 20 20 20 14 14 20 20 20 8 8 8 8 17 17 17 17 21 21 21 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 18 18 18 18 14 14 14 14 13 13 13 13 19 19 19 19 15 15 15 15 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 23 7 14 2 28 29 11 15 1 28 29 6 13 6 13 4 16 4 16 30 31 32 30 31 32 10 11 10 11 5 13 5 13 15 16 15 16 12 18 12 18 1 14 1 14 12 24 12 24 14 25 14 25 3 17 3 17 13 19 13 19 22 26 22 26 2 15 2 15 8 24 8 24 23 27 23 27 9 25 9 25 4 5 4 5 23 33 23 33 22 34 22 34 19 34 19 34 -179.8837 0.1077 -0.1786 -121.0895 120.7517 -0.1019 179.9073 0.1736 121.0311 -120.6979 0.0151 -179.999 -179.9866 -0.0006 -179.9666 -0.028 0.0351 179.9737 179.9992 61.1943 -61.1945 -0.0023 -118.8072 118.8039 -0.0088 -179.991 179.9817 -0.0005 179.9908 0.0047 0.0004 -179.9857 0.0003 -179.9911 179.9908 -0.0006 0.004 -179.9773 179.9843 0.003 -179.9992 0.0105 0.0197 -179.9706 -179.9817 0.0173 0.0044 -179.9965 -0.0095 -179.9986 179.982 -0.007 179.9055 -0.0131 -0.0863 179.995 0.0049 -179.9999 179.988 -0.0168 179.9842 -0.0069 0.0024 -179.9887 -0.0037 179.9874 179.988 -0.0209 -0.0094 179.9916 179.9954 -0.0037 0.0187 -179.9982 -179.9861 -0.003 -179.9905 -0.0012 0.0194 -179.9913 0.0496 -179.8957 179.9723 0.027 0.0108 -179.9931 -179.9976 -0.0015 -0.005 179.9895 -179.9884 0.006 -0.0095 179.9961 179.9945 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 11354 LenP2D= 37167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.79D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00880 0.01107 0.01301 0.01328 0.01397 0.01526 0.01623 0.01712 0.01745 0.01772 0.01800 0.01859 0.01923 0.01972 0.02016 0.02035 0.02058 0.02059 0.02090 0.02108 0.02203 0.02223 0.02262 0.02275 0.02320 0.02355 0.03683 0.07196 0.07632 0.07790 0.08177 0.11102 0.11852 0.14323 0.15783 0.16000 0.16000 0.16000 0.16000 0.16009 0.16072 0.16466 0.19645 0.22013 0.22548 0.23547 0.23668 0.24124 0.24713 0.24916 0.25000 0.25000 0.25000 0.25000 0.25040 0.25174 0.27112 0.27539 0.29095 0.34005 0.34134 0.34282 0.34299 0.34337 0.34863 0.34956 0.35042 0.35212 0.35296 0.35364 0.35455 0.35489 0.36279 0.36992 0.37186 0.38248 0.39153 0.39553 0.39885 0.40389 0.41524 0.42550 0.43345 0.44137 0.44743 0.45186 0.45535 0.45758 0.46664 0.47157 0.47936 0.48828 0.52065 0.53513 0.89095 0.92780 RFO step: Lambda=-2.22350761D-06. 1 2 3 0.00072493 0.00000114 0.00000000 0.00000119 0.00000090 0.00000090 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 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 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 2.66881 2.82389 2.67324 2.79624 2.39171 2.38424 2.68068 2.67587 2.79743 2.74463 2.74900 2.70854 2.75993 2.67479 2.63354 2.68494 2.79101 2.72220 2.69931 2.66465 2.71545 2.70124 2.06486 2.62335 2.06457 2.89636 2.65267 2.06161 2.64442 2.07140 2.08373 2.08386 2.07758 2.08683 2.08684 2.68934 2.06967 2.06939 1.85509 1.84764 2.17028 2.08143 2.03147 2.07606 2.11488 2.09225 2.11263 2.00148 2.16907 2.08976 2.10501 2.08842 2.12298 2.11020 2.05000 2.05462 2.15964 2.06893 2.21629 1.91502 2.15188 2.10168 2.08702 2.09448 2.13297 2.10451 2.04571 1.93687 2.21032 2.13600 2.03916 2.08882 2.15520 2.14327 2.07644 2.06346 2.12411 2.11867 2.04041 2.10897 2.08632 2.08790 2.10943 2.07412 2.09963 1.87014 1.89543 1.89537 1.91121 1.91128 1.97727 1.87129 1.93169 1.93174 1.90817 1.90815 1.91218 2.10360 2.08888 2.09071 2.08842 2.09985 2.09491 -3.14021 0.00168 -0.00288 -2.06584 2.06013 -0.00203 3.14012 0.00298 2.05565 -2.04966 0.00034 3.14137 -3.14105 -0.00002 3.14150 0.00135 -0.00028 -3.14044 3.14148 1.06162 -1.06184 0.00007 -2.07978 2.07994 0.00035 -3.14115 -3.14136 0.00033 3.14083 -0.00020 -0.00065 3.14151 -0.00036 3.14086 3.14111 -0.00085 -0.00026 3.14139 3.14123 -0.00031 -3.14139 -0.00014 0.00030 3.14155 -3.14106 0.00045 -0.00003 3.14147 0.00018 3.14148 -3.14106 0.00025 3.13778 0.00253 -0.00417 -3.13942 0.00002 -3.14150 3.14157 0.00004 3.14152 -0.00009 -0.00002 3.14156 0.00022 3.14127 -3.14108 -0.00003 0.00013 -3.14139 -3.14154 0.00013 -0.00005 3.14156 -3.14157 0.00004 3.14098 -0.00031 0.00001 -3.14128 0.00481 -3.13822 3.14030 -0.00272 0.00000 3.14159 -3.14158 0.00001 0.00002 -3.14158 -3.14158 0.00000 0.00000 -3.14158 -3.14159 0.00001 -0.00029 0.00009 -0.00007 -0.00043 -0.00008 -0.00017 0.00001 0.00010 -0.00004 0.00005 -0.00016 0.00028 -0.00005 0.00007 0.00000 -0.00019 0.00015 0.00015 -0.00003 -0.00001 0.00005 0.00004 0.00002 0.00020 0.00004 0.00007 0.00010 0.00004 0.00012 0.00001 0.00012 0.00012 0.00010 0.00001 0.00001 0.00009 0.00003 0.00004 0.00004 0.00015 0.00000 -0.00019 0.00019 0.00003 -0.00003 0.00001 -0.00001 0.00004 -0.00002 0.00007 -0.00013 0.00007 0.00001 -0.00006 0.00005 -0.00001 0.00001 -0.00001 0.00008 0.00000 -0.00008 -0.00002 0.00002 0.00001 -0.00004 -0.00004 0.00008 -0.00012 0.00003 0.00009 -0.00003 0.00009 -0.00006 -0.00002 0.00004 -0.00002 0.00011 -0.00011 0.00000 0.00001 0.00005 -0.00006 -0.00001 0.00003 -0.00001 -0.00008 0.00000 0.00000 0.00008 0.00008 -0.00008 0.00006 0.00005 0.00002 -0.00006 -0.00005 -0.00003 0.00002 -0.00007 0.00005 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 0.00003 0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00013 -0.00011 0.00015 -0.00010 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 0.00001 -0.00001 0.00001 -0.00001 -0.00018 -0.00011 0.00005 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00103 -0.00026 0.00021 -0.00019 0.00015 0.00028 -0.00023 -0.00018 0.00012 -0.00010 0.00028 0.00000 -0.00002 0.00000 -0.00025 0.00020 0.00028 -0.00010 0.00016 0.00015 -0.00002 -0.00003 0.00031 0.00004 0.00087 0.00012 0.00003 0.00014 0.00003 0.00016 0.00017 0.00014 0.00005 0.00005 0.00005 0.00005 0.00004 0.00042 0.00017 -0.00011 0.00013 -0.00002 -0.00012 -0.00013 0.00025 0.00012 0.00001 -0.00013 0.00004 -0.00019 0.00015 0.00011 -0.00017 0.00005 -0.00004 -0.00003 0.00007 0.00020 -0.00033 0.00013 -0.00009 -0.00009 0.00018 -0.00002 -0.00005 0.00007 -0.00010 0.00029 -0.00019 0.00006 0.00033 -0.00039 0.00013 0.00004 -0.00018 0.00007 -0.00024 0.00017 -0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00000 -0.00016 0.00042 0.00042 -0.00006 -0.00006 -0.00054 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0.00013 -0.00002 0.00024 -0.00045 0.00021 0.00003 -0.00022 0.00019 0.00005 0.00009 -0.00013 0.00022 0.00004 -0.00026 -0.00004 0.00011 -0.00007 -0.00017 -0.00025 0.00042 -0.00028 0.00000 0.00028 -0.00010 0.00050 -0.00040 -0.00008 0.00006 0.00003 0.00050 -0.00052 0.00002 0.00008 0.00037 -0.00044 -0.00002 0.00019 -0.00017 -0.00011 -0.00002 -0.00003 0.00046 0.00046 -0.00073 0.00030 0.00023 0.00016 -0.00033 -0.00035 -0.00002 0.00006 -0.00033 0.00027 -0.00009 -0.00015 0.00024 0.00002 0.00003 -0.00001 -0.00048 0.00045 0.00003 -0.00008 -0.00001 0.00015 -0.00016 0.00000 0.00059 -0.00021 0.00038 0.00138 -0.00217 0.00158 -0.00197 0.00017 0.00026 0.00001 -0.00003 0.00007 -0.00018 -0.00022 -0.00025 -0.00022 -0.00025 0.00077 0.00019 0.00077 0.00019 0.00037 0.00080 0.00037 0.00080 0.00012 0.00010 0.00016 0.00013 0.00005 0.00004 0.00002 0.00001 -0.00065 -0.00048 -0.00006 0.00011 -0.00025 0.00002 -0.00067 -0.00040 0.00342 -0.00296 0.00383 -0.00255 0.00001 -0.00006 0.00003 -0.00003 0.00004 0.00003 0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00007 -0.00004 -0.00020 0.00003 -0.00014 0.00004 0.00003 -0.00003 -0.00003 0.00014 -0.00013 0.00003 -0.00024 -0.00610 -0.00256 0.00003 0.00357 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 2.66824 2.82388 2.67299 2.79526 2.39154 2.38398 2.68069 2.67597 2.79729 2.74467 2.74854 2.70904 2.75980 2.67492 2.63353 2.68455 2.79138 2.72245 2.69924 2.66457 2.71545 2.70128 2.06493 2.62364 2.06464 2.89641 2.65284 2.06168 2.64461 2.07141 2.08400 2.08414 2.07777 2.08685 2.08684 2.68940 2.06972 2.06946 1.85512 1.84798 2.17020 2.08068 2.03230 2.07613 2.11479 2.09227 2.11252 2.00161 2.16906 2.09000 2.10456 2.08863 2.12302 2.10999 2.05018 2.05466 2.15972 2.06880 2.21651 1.91506 2.15162 2.10164 2.08713 2.09442 2.13280 2.10426 2.04613 1.93659 2.21032 2.13628 2.03906 2.08933 2.15480 2.14319 2.07650 2.06349 2.12461 2.11815 2.04042 2.10905 2.08669 2.08745 2.10941 2.07431 2.09946 1.87003 1.89541 1.89534 1.91167 1.91174 1.97653 1.87160 1.93192 1.93190 1.90784 1.90780 1.91217 2.10365 2.08855 2.09098 2.08833 2.09971 2.09515 -3.14020 0.00171 -0.00289 -2.06632 2.06059 -0.00201 3.14005 0.00297 2.05580 -2.04981 0.00034 -3.14123 -3.14125 0.00036 -3.14030 -0.00082 0.00130 3.14078 -3.14154 1.06188 -1.06183 0.00005 -2.07972 2.07976 0.00013 -3.14140 -3.14158 0.00007 -3.14159 -0.00001 0.00012 -3.14149 0.00001 -3.14152 3.14148 -0.00005 -0.00014 3.14148 3.14139 -0.00018 -3.14134 -0.00010 0.00032 3.14156 3.14148 -0.00003 -0.00009 3.14158 -0.00007 3.14150 3.14146 -0.00016 3.14119 -0.00044 -0.00034 3.14122 0.00003 -3.14156 -3.14159 0.00001 3.14156 -0.00006 -0.00001 3.14156 0.00018 3.14134 -3.14111 0.00004 0.00009 -3.14159 -3.14151 0.00000 -0.00001 3.14159 -3.14159 0.00001 3.14113 -0.00044 0.00004 -3.14152 -0.00129 -3.14079 3.14034 0.00084 0.00000 3.14158 -3.14157 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000429 0.000073 0.004073 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.145330e-06 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 14 15 16 18 18 19 19 20 20 21 21 21 22 22 23 11 20 14 20 16 17 8 17 21 7 8 9 10 11 13 15 16 12 18 14 13 19 24 15 25 17 22 26 23 27 28 29 30 31 32 23 33 34 1.4123 1.4943 1.4146 1.4797 1.2656 1.2617 1.4186 1.416 1.4803 1.4524 1.4547 1.4333 1.4605 1.4154 1.3936 1.4208 1.4769 1.4405 1.4284 1.4101 1.437 1.4294 1.0927 1.3882 1.0925 1.5327 1.4037 1.091 1.3994 1.0961 1.1027 1.1027 1.0994 1.1043 1.1043 1.4231 1.0952 1.0951 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 14 8 8 17 7 7 8 6 6 10 5 5 6 6 6 15 7 7 12 1 1 7 10 10 13 8 8 12 2 2 11 9 9 14 3 3 9 4 4 5 10 10 22 12 12 23 1 1 1 2 2 28 5 5 5 30 30 31 18 18 23 19 19 22 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 20 20 17 21 21 8 9 9 10 11 11 6 13 13 15 16 16 12 18 18 7 14 14 13 19 19 12 24 24 11 15 15 14 25 25 9 17 17 5 16 16 22 26 26 23 27 27 2 28 29 28 29 29 30 31 32 31 32 32 23 33 33 22 34 34 106.2891 105.8622 124.3481 119.2574 116.3945 118.9493 121.1734 119.8772 121.045 114.6762 124.2788 119.7346 120.6079 119.6575 121.638 120.9058 117.4562 117.7209 123.7382 118.5409 126.9838 109.7227 123.2935 120.4173 119.5776 120.0051 122.2099 120.5798 117.2103 110.9746 126.6418 122.3837 116.8352 119.6808 123.484 122.8003 118.9714 118.2273 121.7025 121.3906 116.9068 120.8351 119.5373 119.6276 120.8615 118.8385 120.3 107.1512 108.6 108.5968 109.5045 109.5083 113.289 107.2173 110.6776 110.6806 109.3303 109.329 109.5599 120.5272 119.6838 119.789 119.6578 120.3127 120.0295 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 20 20 11 11 11 20 20 14 14 14 17 17 21 21 8 8 21 21 8 8 8 17 17 17 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 5 5 6 6 6 6 16 16 6 6 15 15 7 7 18 18 7 7 12 12 1 1 7 7 10 10 19 19 10 10 13 13 2 2 11 11 3 3 9 9 10 10 26 26 12 12 27 27 18 18 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 11 11 20 20 20 14 14 20 20 20 8 8 8 8 17 17 17 17 21 21 21 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 18 18 18 18 14 14 14 14 13 13 13 13 19 19 19 19 15 15 15 15 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 7 14 2 28 29 11 15 1 28 29 6 13 6 13 4 16 4 16 30 31 32 30 31 32 10 11 10 11 5 13 5 13 15 16 15 16 12 18 12 18 1 14 1 14 12 24 12 24 14 25 14 25 3 17 3 17 13 19 13 19 22 26 22 26 2 15 2 15 8 24 8 24 23 27 23 27 9 25 9 25 4 5 4 5 23 33 23 33 22 34 22 34 19 34 19 -179.9211 0.0964 -0.165 -118.3642 118.0369 -0.1164 179.9158 0.1709 117.7802 -117.4366 0.0197 -180.0128 -179.9688 -0.0013 -180.005 0.0775 -0.0162 180.0663 -180.0063 60.8266 -60.8389 0.0043 -119.1628 119.1716 0.02 -179.9745 -179.9868 0.0187 -180.0437 -0.0115 -0.037 -180.0048 -0.0207 -180.0419 179.9725 -0.0487 -0.0148 179.9882 179.9792 -0.0178 -179.9884 -0.0081 0.0173 179.9976 180.0305 0.0257 -0.0019 179.9932 0.0102 179.9938 180.0307 0.0143 179.7814 0.1447 -0.2389 180.1244 0.0013 -179.9946 -180.0016 0.0026 179.9957 -0.005 -0.0013 179.998 0.0124 179.9818 -179.9709 -0.0015 0.0072 -179.9881 -179.997 0.0077 -0.0026 179.9981 -179.9985 0.0022 179.9651 -0.0178 0.0007 -179.9822 0.2753 -179.8069 179.9262 -0.156 0.0001 180.0 -179.9992 0.0007 0.0014 -179.9993 180.0007 0.0 -0.0001 -179.9994 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 0 294.1968999999998 AuxInfo=1/0/N:21,23,22,19,18,13,15,20,12,10,9,8,14,6,7,16,11,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:34OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;s6;s7;s1s7;s10;s8s12;s2s11;s9s14;s3s9;s4s5s16;s10;s12;s1s2;s5;s18;s19s22;s13;s15;s18;s19;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.392605 0.000000 6.242905 5.099635 0.000000 7.663242 7.177761 2.597308 0.000000 6.181362 6.410699 3.553158 2.342092 0.000000 3.714419 4.142573 3.613884 4.129821 2.473356 0.000000 2.482410 3.630611 4.818266 5.564017 3.785014 1.434200 0.000000 4.931616 5.550861 4.066878 3.635812 1.436969 1.408309 2.463855 0.000000 4.087144 3.647276 2.360264 3.643966 2.858214 1.415537 2.461462 2.449804 0.000000 3.058985 4.827108 6.090667 6.407860 4.295812 2.492213 1.448481 2.859129 3.783348 0.000000 1.367776 2.291672 4.957829 6.295495 4.876875 2.404435 1.412585 3.709319 2.733941 2.538769 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6.173017 5.930667 4.957154 4.101718 4.631871 2.664740 7.646174 2.480830 4.864714 4.060784 0.000000 4.496792 2.844047 2.488407 5.036553 4.911074 3.474238 4.022886 4.678024 2.179350 5.483169 3.458299 6.267812 5.910605 2.189574 1.092521 2.667361 4.192750 6.402588 7.682447 4.229408 6.368490 7.770476 8.337981 6.835017 0.000000 2.134783 4.508963 7.609582 8.413174 6.399960 4.232781 2.790047 4.996033 5.214808 2.183356 2.746127 3.457029 4.674294 4.098458 5.184345 6.632719 7.156467 1.090958 3.919486 3.540870 7.377598 2.162128 3.440109 5.597806 6.204425 0.000000 6.515545 8.291946 8.263678 7.288958 5.002043 4.919823 4.662422 4.083313 6.326761 3.467275 5.965373 2.180899 2.691781 7.147877 7.342923 6.998052 6.391686 3.924703 1.096136 7.981042 4.864625 3.438515 2.169682 2.407129 8.377890 5.015611 0.000000 2.121327 2.120123 7.104288 9.043971 7.802269 5.361323 4.370353 6.723390 5.335994 5.081725 3.050099 6.488231 7.166401 3.040298 4.334917 6.695197 7.878859 4.820293 7.430046 1.102661 9.163888 6.027292 7.242731 8.245338 4.823926 3.904166 8.476769 0.000000 2.121339 2.120225 7.099986 9.039344 7.797931 5.357801 4.367471 6.719535 5.332522 5.079277 3.047783 6.485250 7.162767 3.037918 4.331954 6.691727 7.874442 4.819053 7.427400 1.102733 9.159278 6.026233 7.240901 8.241520 4.821325 3.904001 8.473819 1.842110 0.000000 8.334019 8.516350 4.764660 2.188582 2.088909 4.573961 5.863295 3.388066 4.797284 6.215303 6.988213 5.366167 3.929237 7.119492 6.185046 3.974637 2.445000 7.613209 6.211172 9.221460 1.099406 8.202953 7.589913 3.572102 6.618430 8.359529 5.937745 9.871242 9.866410 0.000000 7.709463 8.315353 5.540569 3.500959 2.136671 4.185136 5.205058 2.815033 4.852350 5.228563 6.482347 4.187495 2.837008 6.912030 6.250291 4.501682 3.194091 6.538404 4.844219 8.781242 1.104305 6.952440 6.220394 2.281003 6.904271 7.388417 4.495830 9.502283 9.321168 1.797759 0.000000 7.710469 8.316209 5.541351 3.500912 2.136710 4.185541 5.205774 2.815166 4.852608 5.229261 6.483261 4.187997 2.837230 6.912877 6.250859 4.501130 3.194179 6.539191 4.844670 8.782752 1.104307 6.953180 6.220982 2.280938 6.904698 7.389266 4.496064 9.327608 9.499605 1.797746 1.804311 0.000000 4.612908 6.994186 9.620008 9.876215 7.622400 5.977503 4.710110 6.233258 7.219664 3.452068 5.117321 3.932047 5.368929 6.514357 7.471069 8.506647 8.680095 2.166255 3.430426 5.961983 8.217608 1.095223 2.184840 5.940840 8.534936 2.485430 4.341999 6.198546 6.198327 9.298162 8.033214 8.033998 0.000000 6.354106 8.565228 9.900751 9.431545 7.092323 6.248330 5.413075 5.903662 7.665333 3.953817 6.354124 3.454022 4.649549 7.732989 8.341399 8.665897 8.389417 3.443621 2.168935 7.830371 7.231312 2.187311 1.095074 4.753856 9.432489 4.339442 2.505100 8.180328 8.178673 8.325571 6.889664 6.890200 2.515278 0.000000 0.3398181 0.2529547 0.1452904 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= 245 245 245 245 245 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 11311 LenP2D= 36873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.01D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 245 245 245 245 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1046.46176947925 -1045.74488495846 0.716884520790 -1046.37079080694 -0.625905848482 -1046.66585309516 -0.295062288214 -1046.78345168623 -0.117598591071 -1046.82401451476 -0.040562828533 -1046.82826006284 -0.004245548078 -1046.82932945182 -0.001069388987 -1046.82946242307 -0.000132971245 -1046.82950671132 -0.000044288253 -1046.82951281664 -0.000006105317 -1046.82951458569 -0.000001769050 -1046.82962502891 -0.000110443220 -1046.82962531653 -0.000000287615 -1046.82962518762 0.000000128906 -1046.82962543753 -0.000000249915 -1046.82962546466 -0.000000027127 -1046.82962546565 -0.000000000985 -1046.82962546579 -0.000000000140 -1046.82962546586 -0.000000000073 -1046.82962546584 0.000000000025 -1046.82962547 21 1.043663262650e+03 -6.119938879081e+03 2.190792553038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429051. IVT= 212658 IEndB= 212658 NGot= 4160749568 MDV= 3652417530 LenX= 3652417530 LenY= 3652353585 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.16536338e+00 -4.00576704e-01 -1.12340333e-03 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 8 8 8 8 7 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 -0.019098333 -0.004884531 0.000068684 -0.000511936 0.016716186 0.000066917 0.048217965 0.042785965 -0.000022158 0.044102386 -0.036142007 0.000009998 -0.014532594 0.001530793 0.000043910 -0.003984600 0.024651229 0.000014196 -0.006440857 0.000570828 -0.000000257 0.004552622 -0.039664546 -0.000017101 0.012111294 -0.006784794 0.000059412 -0.017588125 0.013548954 -0.000014607 0.003568245 -0.043622314 -0.000008857 -0.002649318 -0.004656013 0.000027339 0.037867283 -0.006502909 0.000008212 0.034969360 -0.020006769 0.000008625 0.009813328 0.004473251 -0.000004833 -0.042847762 -0.008716169 -0.000047852 -0.027391914 0.013124001 -0.000018595 -0.006473740 0.014255907 -0.000004324 -0.010869648 -0.012741198 -0.000023159 -0.045930159 0.061706346 -0.000077210 0.002132532 -0.003988418 0.000010112 -0.003051696 0.022614764 0.000012223 0.002116480 -0.024974525 -0.000003540 0.001570892 -0.002712910 -0.000003503 0.007619294 -0.000395348 -0.000003939 0.004110674 0.007514563 0.000008186 0.005025792 -0.003658846 0.000006099 -0.002068489 0.001541148 0.006562408 -0.002030794 0.001506761 -0.006634986 0.005535737 0.005682380 -0.000000536 -0.004128951 -0.005380874 -0.003438425 -0.004121181 -0.005366462 0.003418475 -0.005247162 0.003244974 -0.000000942 -0.004346624 -0.005269419 0.000000030 0.061706346 0.016384957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1046.86158029336 -1046.86164058937 -0.000060296011 -1046.86163802052 0.000002568848 -1046.86164153275 -0.000003512234 -1046.86164160543 -0.000000072674 -1046.86164175893 -0.000000153504 -1046.86164177131 -0.000000012380 -1046.86164177148 -0.000000000171 -1046.86164177157 -0.000000000085 -1046.86164177156 0.000000000005 -1046.86164177 10 1.041996709816e+03 -6.064141104161e+03 2.163999994550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429051. IVT= 212658 IEndB= 212658 NGot= 4160749568 MDV= 3652417530 LenX= 3652417530 LenY= 3652353585 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= 31878 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 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 -18.844970 -18.834705 -18.759315 -18.750368 -14.069161 -10.042520 -10.012280 -10.004211 -9.996525 -9.995604 -9.978719 -9.957513 -9.953835 -9.941401 -9.940397 -9.938515 -9.938276 -9.936683 -9.929051 -9.922886 -9.922215 -9.921113 -9.918163 -1.058739 -0.974962 -0.973776 -0.945117 -0.892131 -0.829427 -0.800458 -0.758472 -0.740932 -0.725083 -0.691970 -0.682700 -0.680153 -0.645280 -0.620515 -0.600615 -0.594717 -0.575167 -0.557675 -0.527348 -0.522331 -0.498402 -0.487537 -0.487408 -0.476376 -0.457162 -0.442772 -0.436773 -0.429959 -0.424441 -0.413881 -0.404555 -0.398681 -0.398129 -0.389976 -0.378126 -0.377688 -0.367450 -0.361822 -0.360812 -0.351405 -0.348133 -0.343556 -0.340808 -0.328814 -0.326819 -0.323011 -0.307851 -0.285410 -0.272621 -0.258825 -0.228042 -0.225729 -0.217480 -0.205394 -0.196684 -0.129177 -0.084126 -0.061964 -0.050674 -0.029984 -0.000544 0.013479 0.028652 0.036351 0.053204 0.062496 0.077240 0.082432 0.084967 0.096344 0.104464 0.117657 0.122466 0.129467 0.139938 0.144076 0.151914 0.157845 0.160029 0.160052 0.171460 0.173719 0.184970 0.189456 0.196447 0.201892 0.206144 0.210777 0.212028 0.220966 0.223485 0.226900 0.231486 0.246642 0.250519 0.253865 0.258968 0.264321 0.264909 0.269241 0.286208 0.295242 0.296231 0.298712 0.301755 0.312098 0.312776 0.315934 0.323501 0.335398 0.341140 0.343105 0.348778 0.352990 0.353488 0.357019 0.372364 0.374938 0.383253 0.387873 0.397765 0.397832 0.403110 0.409195 0.419134 0.421143 0.424607 0.429028 0.445954 0.460216 0.477075 0.481289 0.489153 0.489384 0.497366 0.503041 0.508230 0.516030 0.538937 0.544404 0.554692 0.566367 0.569950 0.582674 0.592905 0.610265 0.620459 0.635021 0.643256 0.661423 0.679231 0.689335 0.693051 0.714697 0.731922 0.753617 0.756657 0.764806 0.771223 0.787013 0.798917 0.813988 0.815796 0.840326 0.853056 0.865212 0.882160 0.896539 0.912108 0.920538 0.935233 0.940173 0.962214 0.977750 0.994419 1.007161 1.015743 1.020236 1.047801 1.057870 1.060401 1.075319 1.080287 1.083941 1.106923 1.118274 1.149297 1.157963 1.168420 1.178955 1.192950 1.217201 1.242916 1.254686 1.272603 1.276053 1.375320 1.386927 1.418754 1.487813 1.524090 1.689755 1.719614 1.760315 1.764211 22.217139 22.433931 22.438952 22.475840 22.509301 22.545944 22.559940 22.578259 22.580917 22.620057 22.637581 22.672109 22.689901 22.710358 22.747835 22.766958 22.774837 22.799712 31.508914 41.509676 41.525432 41.549267 41.565182 29.116027 29.115988 29.116888 29.116962 22.045449 15.959411 15.955053 15.952346 15.952527 15.953818 15.954011 15.952816 15.952604 15.952042 15.953088 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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 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 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 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 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 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 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 1.13241 0.85923 0.95261 0.91774 1.12053 0.96957 1.31490 0.35583 0.18895 0.47066 1.13241 0.85924 0.95443 0.91168 0.99440 1.07940 1.33444 0.19977 0.31564 0.46928 1.13257 0.85909 0.98095 0.86825 1.17135 1.23306 0.94908 0.28872 0.35255 0.34070 1.13254 0.85912 0.97766 0.86354 1.07606 1.28547 1.00600 0.24400 0.40357 0.36790 1.15921 0.83099 0.82263 0.73292 0.96471 0.96701 1.14281 0.07151 0.09793 0.43037 1.17427 0.81372 0.74183 0.52950 0.91275 0.90533 0.80326 -0.20572 -0.06848 0.22002 1.17427 0.81373 0.74396 0.48129 0.91997 0.89494 0.81313 -0.19448 -0.12434 0.22694 1.17432 0.81380 0.75544 0.35093 0.84196 0.93119 0.81714 -0.01815 -0.10987 0.20018 1.17430 0.81377 0.74643 0.46996 0.90622 0.91365 0.80484 -0.21679 -0.15083 0.24997 1.17431 0.81374 0.74748 0.48552 0.91708 0.90708 0.78990 -0.07613 -0.11126 0.21628 1.17436 0.81371 0.76676 0.39212 0.77855 0.94121 0.84009 0.08051 0.04400 0.20686 1.17433 0.81374 0.75200 0.46872 0.92264 0.92019 0.77062 -0.13706 -0.43785 0.20454 1.17428 0.81388 0.74304 0.60661 0.91364 0.94185 0.78510 0.27266 0.21130 0.27207 1.17435 0.81380 0.76902 0.32684 0.96938 0.75040 0.85270 -0.07696 0.00851 0.20979 1.17430 0.81399 0.74669 0.60096 0.93504 0.93623 0.76525 0.17021 0.21396 0.20437 1.17453 0.81370 0.78093 0.41266 0.89713 0.89268 0.70950 0.05861 0.12579 0.18483 1.17451 0.81385 0.78779 0.29102 0.83992 0.90177 0.75035 0.06809 0.16172 0.17217 1.17436 0.81396 0.75225 0.56968 0.90674 0.96711 0.74517 0.01144 0.18853 0.23950 1.17436 0.81398 0.75132 0.56574 0.92269 0.93432 0.76158 0.11070 0.18802 0.25235 1.17462 0.81396 0.77906 0.61698 0.71732 0.73999 1.03357 0.05312 0.05548 0.21149 1.17421 0.81433 0.73248 0.72212 0.99565 0.75152 0.95197 0.24076 0.07881 0.19675 1.17441 0.81409 0.75344 0.54259 0.94197 0.91241 0.75063 0.14458 -0.02455 0.24697 1.17441 0.81412 0.75428 0.54254 0.93405 0.92496 0.74696 0.06878 0.04870 0.23972 0.51652 0.21847 0.50234 0.19073 0.51328 0.19070 0.51690 0.23186 0.51346 0.23956 0.51346 0.23966 0.50138 0.20534 0.51024 0.25070 0.51023 0.25070 0.51555 0.25143 0.51574 0.25007 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 O O O O N 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 -0.282443 -0.250698 -0.176313 -0.215859 -0.220096 0.173512 0.250593 0.243054 0.288477 0.135990 -0.038169 0.548119 -0.734444 0.202165 -0.561000 -0.050346 0.038795 -0.368747 -0.475063 -0.195576 -0.658598 -0.256548 -0.248502 0.265008 0.306930 0.296018 0.251243 0.246983 0.246888 0.293285 0.239068 0.239067 0.233025 0.234184 0.00000 -3.29872560e+00 -2.99859662e-01 -1.01790327e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3845 -0.7622 -0.0026 8.4191 -157.0717 -105.0979 -132.9985 -9.2489 0.0291 -0.0186 -25.3490 26.6248 -1.2758 -9.2489 0.0291 -0.0186 -250.6887 -1.4246 -0.0050 -52.6443 12.2674 0.0645 15.5257 15.1863 -0.0953 0.0486 -5770.1755 -3482.6471 -149.8775 177.1913 0.1969 -153.3063 -0.2177 -0.1427 0.0266 -1349.7466 -902.8299 -677.5501 0.0723 0.1031 -13.9699 0 -1046.8616418 9.028E-9 1.732E-4 -18.8463555,19.7949105,-0.948555,-6.8763146,0.0216288,-0.0138607 C01 [X(C18H11N1O4)] -3.2987256 -0.2998597 -0.0010179 @ 0.000278543 -0.000209064 0.000002796 -0.000516232 -0.000227996 -0.000002469 -0.000077769 -0.000018452 0.000276463 -0.000124422 0.000158473 -0.000071489 0.000090523 -0.000101785 0.000003056 -0.000135416 -0.000421005 0.000025047 0.000021602 -0.000053123 -0.000008246 -0.000082759 0.000224762 -0.000033613 0.000000679 0.000483078 0.000198115 -0.000020036 0.000192306 -0.000007315 -0.000430827 0.000263587 0.000001697 0.000005508 -0.000067604 0.000008851 0.000032462 -0.000091027 0.000003003 -0.000054589 0.000063313 -0.000010952 0.000261451 -0.000309619 0.000031252 0.000251428 0.000022884 -0.000753387 0.000141256 -0.000132168 0.000362331 0.000161819 0.000041693 -0.000002874 0.000116920 -0.000064159 0.000003238 0.000640427 0.000077327 0.000000832 -0.000269664 0.000152113 -0.000019186 -0.000056568 -0.000045515 0.000001271 -0.000100161 -0.000015490 -0.000002759 0.000066847 -0.000013202 -0.000001130 -0.000020474 0.000085805 -0.000004795 -0.000064899 0.000014890 -0.000000183 -0.000008880 -0.000019727 0.000000884 -0.000126674 0.000067511 0.000054418 -0.000128418 0.000066405 -0.000056148 0.000096960 -0.000057553 -0.000001623 0.000034054 -0.000035859 -0.000007936 0.000028906 -0.000022533 0.000009610 -0.000012027 0.000052208 0.000001248 0.000000432 -0.000060474 -0.000000007 294.1968999999998 AuxInfo=1/0/N:21,23,22,19,18,13,15,20,12,10,9,8,14,6,7,16,11,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:34OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;s6;s7;s1s7;s10;s8s12;s2s11;s9s14;s3s9;s4s5s16;s10;s12;s1s2;s5;s18;s19s22;s13;s15;s18;s19;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000094577 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:21,23,22,19,18,13,15,20,12,10,9,8,14,6,7,16,11,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:34OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;s6;s7;s1s7;s10;s8s12;s2s11;s9s14;s3s9;s4s5s16;s10;s12;s1s2;s5;s18;s19s22;s13;s15;s18;s19;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9657.inp" -scrdir="/scratch/" chk=000094577-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 000094577 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000752 0.000177 0.004936 0.001472 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.257983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1811.2827588603 252 596 252 79 79 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 34 34 34 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 0 294.1968999999998 AuxInfo=1/0/N:21,23,22,19,18,13,15,20,12,10,9,8,14,6,7,16,11,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:34OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;s6;s7;s1s7;s10;s8s12;s2s11;s9s14;s3s9;s4s5s16;s10;s12;s1s2;s5;s18;s19s22;s13;s15;s18;s19;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393052 0.000000 6.370350 5.228479 0.000000 7.829049 7.405619 2.803071 0.000000 6.248749 6.501847 3.658076 2.339794 0.000000 3.773218 4.201287 3.696406 4.202110 2.485053 0.000000 2.530441 3.677571 4.921799 5.653156 3.801381 1.452393 0.000000 5.021446 5.655475 4.181762 3.650938 1.418557 1.454708 2.504191 0.000000 4.180666 3.746048 2.410064 3.741564 2.872296 1.433297 2.513743 2.499560 0.000000 3.088629 4.863083 6.215606 6.486600 4.328335 2.535812 1.460491 2.909797 3.850509 0.000000 1.412275 2.327547 5.051482 6.417017 4.899341 2.414424 1.415440 3.754681 2.785886 2.542660 0.000000 4.519544 6.133180 6.462725 6.095232 3.773918 2.879756 2.483033 2.478268 4.312973 1.440527 3.814292 0.000000 5.288635 6.434935 5.575343 4.782453 2.442865 2.462640 2.847926 1.393611 3.767109 2.497197 4.259046 1.436956 0.000000 2.308006 1.414619 4.209715 6.116342 5.091736 2.799385 2.486553 4.253814 2.393037 3.842236 1.410070 4.967302 5.105557 0.000000 3.629955 2.504458 2.824524 4.912644 4.292763 2.491883 2.930574 3.812443 1.420811 4.390976 2.451987 5.209531 4.954025 1.388216 0.000000 5.653957 4.977919 1.265641 2.440382 2.513662 2.531852 3.868460 2.916552 1.476938 5.067548 4.262687 5.218424 4.310162 3.734088 2.476917 0.000000 6.589448 6.315020 2.414576 1.261687 1.416007 2.940512 4.391890 2.506803 2.582979 5.262916 5.179376 4.984140 3.765324 4.976012 3.870461 1.532687 0.000000 2.913163 5.148855 7.466238 7.907379 5.755035 3.864284 2.547691 4.336791 5.060690 1.428413 3.051089 2.466117 3.787550 4.461099 5.327465 6.377925 6.675709 0.000000 5.467114 7.342392 7.860540 7.263171 4.924467 4.308967 3.796669 3.771028 5.742046 2.480161 5.018396 1.429435 2.482434 6.271827 6.614965 6.606303 6.235060 2.828598 0.000000 1.494337 1.479706 6.485585 8.394416 7.142559 4.681113 3.711789 6.068928 4.653096 4.526395 2.326249 5.933150 6.556122 2.309747 3.667037 6.038843 7.218489 4.397631 6.945596 0.000000 7.520642 7.953222 4.874405 2.748746 1.480334 3.837480 5.005121 2.501262 4.352620 5.209772 6.227819 4.288325 2.853103 6.539384 5.773086 3.861498 2.461738 6.585353 5.112119 8.517952 0.000000 4.234055 6.530902 8.676746 8.809578 6.540325 4.997689 3.822529 5.160725 6.298658 2.462996 4.453280 2.836824 4.273716 5.862898 6.686810 7.528548 7.626687 1.403733 2.440160 5.686201 7.122876 0.000000 5.360644 7.516259 8.854797 8.530605 6.194879 5.182762 4.318032 4.937641 6.590954 2.858772 5.278916 2.460421 3.767501 6.648933 7.246686 7.631775 7.441534 2.454636 1.399364 6.849819 6.490597 1.423135 0.000000 6.361496 7.516746 6.198162 4.907072 2.686424 3.462162 3.940060 2.164596 4.660141 3.465398 5.351712 2.166725 1.092679 6.173017 5.930667 4.957154 4.101718 4.631871 2.664740 7.646174 2.480830 4.864714 4.060784 0.000000 4.496793 2.844047 2.488406 5.036553 4.911074 3.474238 4.022887 4.678024 2.179351 5.483169 3.458299 6.267813 5.910605 2.189575 1.092521 2.667360 4.192751 6.402589 7.682448 4.229408 6.368490 7.770476 8.337981 6.835017 0.000000 2.134783 4.508962 7.609582 8.413174 6.399959 4.232781 2.790047 4.996033 5.214808 2.183357 2.746127 3.457029 4.674294 4.098458 5.184344 6.632719 7.156467 1.090958 3.919487 3.540870 7.377598 2.162128 3.440109 5.597807 6.204426 0.000000 6.515545 8.291946 8.263678 7.288958 5.002042 4.919823 4.662422 4.083313 6.326761 3.467275 5.965373 2.180899 2.691780 7.147877 7.342923 6.998052 6.391686 3.924703 1.096136 7.981043 4.864625 3.438515 2.169682 2.407129 8.377891 5.015612 0.000000 2.121327 2.120123 7.104288 9.043971 7.802269 5.361323 4.370353 6.723390 5.335994 5.081725 3.050099 6.488231 7.166401 3.040298 4.334916 6.695197 7.878859 4.820293 7.430046 1.102661 9.163888 6.027292 7.242731 8.245339 4.823927 3.904165 8.476770 0.000000 2.121339 2.120225 7.099986 9.039344 7.797931 5.357801 4.367471 6.719536 5.332522 5.079277 3.047783 6.485250 7.162767 3.037918 4.331954 6.691727 7.874443 4.819053 7.427400 1.102732 9.159278 6.026233 7.240901 8.241521 4.821325 3.904001 8.473820 1.842110 0.000000 8.334019 8.516350 4.764660 2.188581 2.088909 4.573962 5.863295 3.388066 4.797283 6.215303 6.988213 5.366167 3.929237 7.119492 6.185046 3.974637 2.444999 7.613209 6.211172 9.221460 1.099406 8.202953 7.589912 3.572102 6.618430 8.359530 5.937745 9.871242 9.866410 0.000000 7.709463 8.315352 5.540570 3.500959 2.136671 4.185136 5.205058 2.815032 4.852350 5.228563 6.482347 4.187495 2.837007 6.912030 6.250291 4.501683 3.194091 6.538404 4.844218 8.781243 1.104305 6.952439 6.220393 2.281002 6.904271 7.388417 4.495830 9.502283 9.321169 1.797759 0.000000 7.710469 8.316208 5.541351 3.500911 2.136710 4.185542 5.205773 2.815165 4.852607 5.229261 6.483260 4.187996 2.837230 6.912877 6.250859 4.501130 3.194179 6.539190 4.844670 8.782752 1.104307 6.953179 6.220981 2.280938 6.904698 7.389266 4.496064 9.327607 9.499605 1.797746 1.804310 0.000000 4.612908 6.994186 9.620008 9.876215 7.622400 5.977502 4.710110 6.233258 7.219664 3.452068 5.117321 3.932047 5.368928 6.514357 7.471069 8.506647 8.680095 2.166255 3.430426 5.961984 8.217608 1.095223 2.184840 5.940840 8.534936 2.485431 4.341999 6.198546 6.198327 9.298162 8.033213 8.033997 0.000000 6.354105 8.565228 9.900751 9.431545 7.092323 6.248330 5.413074 5.903662 7.665333 3.953817 6.354124 3.454021 4.649548 7.732988 8.341399 8.665897 8.389417 3.443620 2.168935 7.830371 7.231313 2.187311 1.095074 4.753856 9.432489 4.339442 2.505101 8.180328 8.178673 8.325571 6.889664 6.890200 2.515277 0.000000 C18H11NO4 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 0 294.1968999999998 AuxInfo=1/0/N:21,23,22,19,18,13,15,20,12,10,9,8,14,6,7,16,11,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:34OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;s6;s7;s1s7;s10;s8s12;s2s11;s9s14;s3s9;s4s5s16;s10;s12;s1s2;s5;s18;s19s22;s13;s15;s18;s19;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3398181 0.2529547 0.1452904 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= 12880 NPrTT= 67677 LenC2= 11311 LenP2D= 36873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.01D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 245 245 245 245 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1046.50488850160 -1046.46038035316 0.044508148436 -1046.16085674874 0.299523604420 -1046.46431362846 -0.303456879712 -1046.81959951207 -0.355285883615 -1046.83241482398 -0.012815311914 -1046.85794977708 -0.025534953091 -1046.86052856758 -0.002578790506 -1046.86129976268 -0.000771195097 -1046.86134785488 -0.000048092205 -1046.86135911959 -0.000011264709 -1046.86136116918 -0.000002049591 -1046.86158469040 -0.000223521215 -1046.86158842920 -0.000003738796 -1046.86158222245 0.000006206742 -1046.86158906065 -0.000006838192 -1046.86158939749 -0.000000336846 -1046.86158940207 -0.000000004580 -1046.86158940228 -0.000000000208 -1046.86158940240 -0.000000000123 -1046.86158940239 0.000000000013 -1046.86158940 21 1.041997086528e+03 -6.064142417336e+03 2.164000982546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212566 IEndB= 212566 NGot= 402653184 MDV= 402521015 LenX= 402521015 LenY= 402457070 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652588 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= 780000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.41D+03 4.22D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 9.28D+02 4.84D+00. 102 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 4.00D+00 1.62D-01. 102 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.80D-03 6.13D-03. 91 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 8.08D-07 6.51D-05. 22 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 9.82D-11 7.58D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.75D-14 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 523 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.006 -34.922 290.301 0.030 0.018 87.736 1010.132 -194.927 662.413 0.034 0.061 138.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4762.900S 2017-06-21T06:33:21.000+02:00 -18.84496 -18.83470 -18.75931 -18.75036 -14.06916 -10.04251 -10.01228 -10.00421 -9.99652 -9.99560 -9.97870 -9.95751 -9.95383 -9.94139 -9.94038 -9.93852 -9.93826 -9.93667 -9.92903 -9.92287 -9.92220 -9.92110 -9.91815 -1.05873 -0.97496 -0.97377 -0.94511 -0.89213 -0.82942 -0.80045 -0.75847 -0.74093 -0.72508 -0.69196 -0.68269 -0.68015 -0.64528 -0.62051 -0.60061 -0.59471 -0.57516 -0.55767 -0.52734 -0.52232 -0.49840 -0.48753 -0.48740 -0.47637 -0.45716 -0.44277 -0.43677 -0.42995 -0.42444 -0.41388 -0.40455 -0.39867 -0.39812 -0.38997 -0.37812 -0.37768 -0.36745 -0.36181 -0.36081 -0.35140 -0.34813 -0.34355 -0.34080 -0.32880 -0.32681 -0.32300 -0.30784 -0.28541 -0.27261 -0.25882 -0.22803 -0.22572 -0.21748 -0.20539 -0.19668 -0.12917 -0.08412 -0.06196 -0.05066 -0.02998 -0.00054 0.01349 0.02866 0.03636 0.05321 0.06250 0.07725 0.08247 0.08498 0.09635 0.10450 0.11767 0.12249 0.12947 0.13995 0.14408 0.15194 0.15785 0.16006 0.16006 0.17147 0.17373 0.18499 0.18948 0.19650 0.20194 0.20619 0.21080 0.21206 0.22098 0.22350 0.22691 0.23154 0.24667 0.25056 0.25401 0.25905 0.26439 0.26492 0.26926 0.28622 0.29528 0.29628 0.29880 0.30177 0.31214 0.31278 0.31594 0.32352 0.33542 0.34118 0.34315 0.34881 0.35302 0.35349 0.35706 0.37238 0.37497 0.38330 0.38791 0.39781 0.39785 0.40312 0.40924 0.41914 0.42116 0.42463 0.42906 0.44597 0.46025 0.47709 0.48135 0.48917 0.48941 0.49740 0.50307 0.50824 0.51604 0.53894 0.54442 0.55471 0.56632 0.56996 0.58269 0.59292 0.61027 0.62044 0.63503 0.64323 0.66143 0.67921 0.68934 0.69304 0.71469 0.73191 0.75361 0.75667 0.76480 0.77121 0.78698 0.79894 0.81400 0.81579 0.84032 0.85309 0.86523 0.88218 0.89655 0.91212 0.92053 0.93526 0.94018 0.96222 0.97782 0.99448 1.00719 1.01573 1.02023 1.04782 1.05788 1.06044 1.07533 1.08031 1.08394 1.10691 1.11826 1.14934 1.15798 1.16850 1.17900 1.19299 1.21723 1.24295 1.25471 1.27269 1.27608 1.37533 1.38696 1.41879 1.48781 1.52413 1.68977 1.71961 1.76034 1.76420 22.21715 22.43394 22.43897 22.47585 22.50931 22.54594 22.55995 22.57827 22.58092 22.62007 22.63759 22.67213 22.68991 22.71037 22.74785 22.76697 22.77485 22.79972 31.50892 41.50968 41.52544 41.54927 41.56519 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 O O O O N 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 -0.282498 -0.250713 -0.176323 -0.215872 -0.220330 0.173511 0.250456 0.243546 0.288541 0.136074 -0.038097 0.547958 -0.734626 0.202446 -0.560967 -0.050375 0.038806 -0.368893 -0.475024 -0.195576 -0.658561 -0.256592 -0.248511 0.264976 0.306901 0.296024 0.251236 0.246975 0.246881 0.293277 0.239069 0.239067 0.233042 0.234171 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.282498 -0.250713 -0.176323 -0.215872 -0.220330 0.173511 0.250456 0.243546 0.288541 0.136074 -0.038097 0.547958 -0.469649 0.202446 -0.254066 -0.050375 0.038806 -0.072869 -0.223788 0.298280 0.112852 -0.023551 -0.014340 0.00000 3.17576653e+00 -9.41082608e-01 1.02002846e-03 3.64005671e+02 -3.49216580e+01 2.90300718e+02 2.98888637e-02 1.76602756e-02 8.77361889e+01 -20.7853 -7.1699 -6.3098 0.0005 0.0008 0.0010 4.6251 43.6921 63.2832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.5020 43.6803 63.2798 86.4562 98.0989 114.9206 185.1873 187.8756 220.2183 224.1527 237.1999 294.7919 313.3208 326.4098 329.5573 350.9195 357.7039 362.1710 397.8929 409.3792 443.9343 472.8348 491.1085 519.9837 529.5742 583.7109 588.0150 604.2008 626.2884 671.4065 686.7051 699.0431 714.6441 727.1921 740.5690 767.4999 773.4761 792.0175 804.3741 831.4606 850.4226 865.6497 905.8433 918.8118 923.7733 940.2777 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