Gaussian 09 GINC-KIMIK2132 CBGUSER 000066475 EM64L-G09RevD.01 30-May-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 380.2677999999997 0 1 AuxInfo=1/0/N:19,20,21,22,23,24,25,26,9,10,11,12,15,17,16,18,7,8,13,14,27,29,28,30,5,6,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:40O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8;s13;s14;s13;s14;s9;s10;s11;s12;s15s19;s16s20;s17s21;s18s22;s1s5s15;s2s6s16;s3s5s17;s4s6s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26588.inp" -scrdir="/scratch/" chk=000066475.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 000066475 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 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 12 12 12 12 12 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 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 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 0 0 0 0 0 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 (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 R44 R45 R46 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 28 29 30 27 29 39 28 30 40 9 11 13 10 12 14 10 19 20 12 21 22 15 17 16 18 23 27 24 28 25 29 26 30 23 31 24 32 25 33 26 34 35 36 37 38 1.227 1.227 1.2269 1.227 1.3865 1.3865 1.0162 1.3865 1.3865 1.0163 1.4207 1.4206 1.435 1.4206 1.4205 1.435 1.4337 1.4161 1.4161 1.4337 1.4163 1.4161 1.401 1.4011 1.4011 1.4011 1.3869 1.4801 1.3867 1.48 1.3868 1.4801 1.3869 1.4801 1.3914 1.0866 1.3915 1.0866 1.3913 1.0866 1.3914 1.0866 1.0865 1.0865 1.0865 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 27 27 29 28 28 30 9 9 11 10 10 12 7 7 10 8 8 9 7 7 12 8 8 11 7 7 15 8 8 16 13 13 23 14 14 24 13 13 25 14 14 26 9 9 23 10 10 24 11 11 25 12 12 26 15 15 19 16 16 20 17 17 21 18 18 22 1 1 5 2 2 6 3 3 5 4 4 6 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 29 39 39 30 40 40 11 13 13 12 14 14 10 19 19 9 20 20 12 21 21 11 22 22 15 17 17 16 18 18 23 27 27 24 28 28 25 29 29 26 30 30 23 31 31 24 32 32 25 33 33 26 34 34 19 35 35 20 36 36 21 37 37 22 38 38 5 15 15 6 16 16 5 17 17 6 18 18 126.9143 116.5485 116.5372 126.9179 116.5373 116.5448 119.8979 120.05 120.052 119.9049 120.0465 120.0485 120.05 117.1756 122.7744 120.0465 117.1825 122.771 120.052 117.1724 122.7756 120.0485 117.1861 122.7654 119.8387 119.8367 120.3246 119.8367 119.8367 120.3266 120.5389 120.8104 118.6507 120.5425 120.8045 118.653 120.5389 120.8045 118.6566 120.5373 120.8045 118.6581 122.795 121.585 115.62 122.7915 121.5932 115.6153 122.7962 121.579 115.6248 122.7901 121.594 115.6159 119.6018 121.6989 118.6992 119.6003 121.7077 118.6921 119.6039 121.7041 118.6921 119.6013 121.7 118.6987 123.1765 121.2524 115.5711 123.1701 121.2549 115.575 123.1846 121.2403 115.575 123.1842 121.2445 115.5713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 29 29 39 39 27 27 39 39 30 30 40 40 28 28 40 40 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 19 19 7 7 10 10 8 8 9 9 7 7 21 21 7 7 12 12 8 8 11 11 7 7 17 17 7 7 15 15 8 8 18 18 8 8 16 16 13 13 27 27 13 13 23 23 14 14 28 28 14 14 24 24 13 13 29 29 13 13 25 25 14 14 30 30 14 14 26 26 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 10 10 10 10 19 19 19 19 20 20 20 20 12 12 12 12 21 21 21 21 22 22 22 22 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 23 23 23 23 27 27 27 27 24 24 24 24 28 28 28 28 25 25 25 25 29 29 29 29 26 26 26 26 30 30 30 30 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 1 15 1 15 3 17 3 17 2 16 2 16 4 18 4 18 10 19 10 19 12 21 12 21 15 17 15 17 9 20 9 20 11 22 11 22 16 18 16 18 8 20 8 20 23 31 23 31 24 32 24 32 8 22 8 22 25 33 25 33 26 34 26 34 23 27 23 27 25 29 25 29 24 28 24 28 26 30 26 30 19 35 19 35 1 5 1 5 20 36 20 36 2 6 2 6 21 37 21 37 3 5 3 5 22 38 22 38 4 6 4 6 15 35 15 35 16 36 16 36 17 37 17 37 18 38 18 38 179.9818 -0.0169 -0.0332 179.9681 179.9428 -0.0405 -0.0422 179.9745 179.9727 -0.0406 -0.0116 179.975 179.9949 -0.0001 -0.0207 179.9843 -0.023 179.9681 179.9907 -0.0181 -0.0277 179.9905 179.9585 -0.0233 0.0288 -179.9765 -179.9574 0.0374 -0.0184 179.9816 179.9585 -0.0416 -0.0324 179.9718 179.9908 -0.0051 0.0281 -179.9668 -179.9951 0.01 0.0464 -179.9536 -179.9443 0.0557 -0.0065 -179.9835 179.9844 0.0074 0.0286 -179.9802 -179.9715 0.0198 0.0557 -179.9487 -179.9636 0.032 -0.0048 -179.9855 -179.986 0.0332 -0.0099 -179.983 179.9944 0.0213 -0.0147 179.9518 179.9905 -0.0429 -0.023 179.9867 179.9717 -0.0186 0.0008 -179.9817 179.9957 0.0132 -0.0002 179.9381 -179.9951 -0.0567 -0.0095 179.9907 -179.9768 0.0234 -179.9383 0.0604 0.0289 -179.9724 -0.0146 179.9985 179.9683 -0.0186 -179.9791 0.0339 0.038 -179.9489 -0.0049 -179.9957 179.9857 -0.0052 -179.9247 0.0589 0.0847 -179.9317 -0.0144 179.9863 -179.954 0.0467 -179.9445 0.0506 -0.0051 179.9901 0.0206 -179.9796 179.9989 -0.0013 -0.0006 179.9867 -179.9923 -0.005 0.0193 -179.9896 -179.9989 -0.0078 0.0199 -179.9808 179.9945 -0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 20100 NPrTT= 106690 LenC2= 16367 LenP2D= 52389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.36D-05 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01344 0.01346 0.01373 0.01373 0.01559 0.01559 0.01618 0.01620 0.01722 0.01763 0.01768 0.01778 0.01780 0.01782 0.01794 0.01807 0.01822 0.01823 0.01825 0.01870 0.01870 0.01875 0.01899 0.01968 0.01984 0.02027 0.02030 0.02037 0.02037 0.02112 0.02116 0.02171 0.02172 0.02232 0.02232 0.02233 0.02234 0.14439 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16077 0.22296 0.22454 0.22490 0.22673 0.23401 0.23467 0.24047 0.24474 0.24526 0.24581 0.24826 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25104 0.31760 0.32962 0.33298 0.33307 0.34559 0.34745 0.35202 0.35206 0.35208 0.35212 0.35217 0.35220 0.35226 0.35385 0.36436 0.37324 0.37999 0.39728 0.40434 0.40446 0.40474 0.41807 0.41831 0.41886 0.42804 0.42837 0.44153 0.44154 0.44940 0.44979 0.45750 0.45786 0.45818 0.46226 0.46696 0.47263 0.47269 0.47282 0.47546 0.47550 0.47589 0.51076 0.84969 0.92350 0.92364 0.92381 RFO step: Lambda=-4.70865790D-05 EMin= 1.34366696D-02 1 2 3 0.00130366 0.00000214 0.00000000 0.00000197 0.00000041 0.00000041 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 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.38822 2.38822 2.38821 2.38822 2.66896 2.66897 1.94166 2.66898 2.66894 1.94166 2.73130 2.73128 2.73014 2.73130 2.73128 2.73014 2.78487 2.67714 2.67713 2.78486 2.67714 2.67714 2.70830 2.70831 2.70832 2.70830 2.65139 2.81567 2.65137 2.81567 2.65138 2.81568 2.65138 2.81568 2.66783 2.06517 2.66784 2.06517 2.66782 2.06517 2.66782 2.06517 2.06856 2.06856 2.06856 2.06856 2.22704 2.02808 2.02807 2.22704 2.02805 2.02810 2.11444 2.08437 2.08438 2.11444 2.08437 2.08437 2.08437 2.06912 2.12969 2.08437 2.06912 2.12970 2.08437 2.06911 2.12970 2.08438 2.06912 2.12969 2.09233 2.09232 2.09854 2.09233 2.09232 2.09854 2.09288 2.10883 2.08147 2.09287 2.10883 2.08149 2.09287 2.10883 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-0.00001 0.00006 -3.14158 -3.14154 0.00000 0.00003 -3.14157 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001449 0.000327 0.005232 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.369541e-05 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 R44 R45 R46 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 28 29 30 27 29 39 28 30 40 9 11 13 10 12 14 10 19 20 12 21 22 15 17 16 18 23 27 24 28 25 29 26 30 23 31 24 32 25 33 26 34 35 36 37 38 1.2638 1.2638 1.2638 1.2638 1.4124 1.4124 1.0275 1.4124 1.4123 1.0275 1.4453 1.4453 1.4447 1.4453 1.4453 1.4447 1.4737 1.4167 1.4167 1.4737 1.4167 1.4167 1.4332 1.4332 1.4332 1.4332 1.4031 1.49 1.403 1.49 1.4031 1.49 1.4031 1.49 1.4118 1.0928 1.4118 1.0928 1.4118 1.0928 1.4118 1.0928 1.0946 1.0946 1.0946 1.0946 -DE/DX = 0.0012|-DE/DX = 0.0012|-DE/DX = 0.0012|-DE/DX = 0.0012|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = -0.0014|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 27 27 29 28 28 30 9 9 11 10 10 12 7 7 10 8 8 9 7 7 12 8 8 11 7 7 15 8 8 16 13 13 23 14 14 24 13 13 25 14 14 26 9 9 23 10 10 24 11 11 25 12 12 26 15 15 19 16 16 20 17 17 21 18 18 22 1 1 5 2 2 6 3 3 5 4 4 6 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 29 39 39 30 40 40 11 13 13 12 14 14 10 19 19 9 20 20 12 21 21 11 22 22 15 17 17 16 18 18 23 27 27 24 28 28 25 29 29 26 30 30 23 31 31 24 32 32 25 33 33 26 34 34 19 35 35 20 36 36 21 37 37 22 38 38 5 15 15 6 16 16 5 17 17 6 18 18 127.6 116.2004 116.1996 127.6 116.1985 116.2014 121.1484 119.4255 119.4261 121.1485 119.4256 119.4259 119.4257 118.5518 122.0225 119.4255 118.5519 122.0227 119.4259 118.5516 122.0226 119.426 118.5518 122.0222 119.8816 119.8811 120.2374 119.8814 119.8814 120.2372 119.9129 120.8273 119.2597 119.9126 120.8269 119.2605 119.9127 120.8273 119.26 119.9127 120.8277 119.2596 121.8278 120.2374 117.9347 121.8277 120.2386 117.9338 121.8277 120.2368 117.9354 121.8274 120.238 117.9346 120.4005 118.6027 120.9968 120.4008 118.6041 120.9951 120.4008 118.6031 120.9961 120.4008 118.6024 120.9968 120.6005 124.1453 115.2541 120.5997 124.146 115.2543 120.6006 124.1456 115.2538 120.6012 124.145 115.2538 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 29 29 39 39 27 27 39 39 30 30 40 40 28 28 40 40 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 19 19 7 7 10 10 8 8 9 9 7 7 21 21 7 7 12 12 8 8 11 11 7 7 17 17 7 7 15 15 8 8 18 18 8 8 16 16 13 13 27 27 13 13 23 23 14 14 28 28 14 14 24 24 13 13 29 29 13 13 25 25 14 14 30 30 14 14 26 26 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 10 10 10 10 19 19 19 19 20 20 20 20 12 12 12 12 21 21 21 21 22 22 22 22 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 23 23 23 23 27 27 27 27 24 24 24 24 28 28 28 28 25 25 25 25 29 29 29 29 26 26 26 26 30 30 30 30 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 1 15 1 15 3 17 3 17 2 16 2 16 4 18 4 18 10 19 10 19 12 21 12 21 15 17 15 17 9 20 9 20 11 22 11 22 16 18 16 18 8 20 8 20 23 31 23 31 24 32 24 32 8 22 8 22 25 33 25 33 26 34 26 34 23 27 23 27 25 29 25 29 24 28 24 28 26 30 26 30 19 35 19 35 1 5 1 5 20 36 20 36 2 6 2 6 21 37 21 37 3 5 3 5 22 38 22 38 4 6 4 6 15 35 15 35 16 36 16 36 17 37 17 37 18 38 18 180.0014 0.0009 -0.0077 179.9917 179.9884 -0.0233 -0.0024 -180.0142 179.9844 -0.0132 -0.0073 179.9952 -179.9954 0.0037 -0.0038 -180.0047 -0.0153 179.9863 179.983 -0.0154 -0.0157 179.9805 179.986 -0.0178 0.0155 -179.9824 -179.9862 0.0159 -0.0218 179.9773 179.9839 -0.017 -0.0092 179.9925 179.9851 -0.0133 0.0126 -179.9935 -179.9818 0.0121 0.034 -179.965 -179.9676 0.0333 0.0061 -179.9931 -179.9923 0.0085 0.0102 -179.9849 -179.9907 0.0142 0.028 -179.9737 -179.968 0.0302 0.0092 -179.9903 -179.9948 0.0058 0.0065 -179.9938 -179.9918 0.0079 -0.0059 -180.0124 179.992 -0.0145 -0.0049 -180.0117 -180.0028 -0.0096 -0.0009 179.9972 -179.9948 0.0033 -0.0039 179.9926 179.99 -0.0135 -0.0037 179.9943 180.0027 0.0006 -179.9815 0.019 0.012 180.0126 -0.0062 179.9915 179.9957 -0.0066 180.0119 0.0093 0.01 -179.9925 -0.004 179.9922 180.0027 -0.0011 -179.985 0.0273 0.0083 180.0205 -0.0031 179.9974 180.0003 0.0008 -179.9907 0.0103 0.0059 180.0068 0.0036 -179.9943 180.0028 0.0049 0.0015 -179.9961 -180.0033 -0.001 0.0019 -179.9943 -179.9987 0.0051 0.0018 -179.9987 180.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.2677999999997 AuxInfo=1/0/N:19,20,21,22,23,24,25,26,9,10,11,12,15,17,16,18,7,8,13,14,27,29,28,30,5,6,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:40O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8;s13;s14;s13;s14;s9;s10;s11;s12;s15s19;s16s20;s17s21;s18s22;s1s5s15;s2s6s16;s3s5s17;s4s6s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.317801 0.000000 4.600005 12.216675 0.000000 12.216805 4.599903 11.317502 0.000000 2.300002 11.550001 2.300004 11.549923 0.000000 11.549923 2.299902 11.549727 2.300002 11.319500 0.000000 4.815480 7.450941 4.815302 7.450879 4.231600 7.087900 0.000000 7.450974 4.815430 7.450782 4.815392 7.088000 4.231501 2.856400 0.000000 5.056671 6.464896 6.072986 7.287460 5.093664 6.493991 1.420652 2.472486 0.000000 6.465013 5.056549 7.287459 6.072988 6.494187 5.093470 2.472573 1.420602 1.433700 0.000000 6.073093 7.287450 5.056494 6.464832 5.093640 6.493972 1.420565 2.472436 2.459300 2.846691 0.000000 7.287587 6.072951 6.464831 5.056496 6.494168 5.093446 2.472523 1.420515 2.846691 2.459300 1.433700 0.000000 3.620216 8.826989 3.620059 8.826919 2.796600 8.522900 1.435000 4.291400 2.473701 3.785403 2.473651 3.785371 0.000000 8.827016 3.620149 8.826822 3.620138 8.523000 2.796501 4.291400 1.435000 3.785309 2.473614 3.785276 2.473564 5.726400 0.000000 2.362352 9.282780 4.093975 9.866567 2.425872 9.299750 2.454141 5.134403 2.843537 4.277225 3.750071 4.926660 1.401037 6.537454 0.000000 9.282782 2.362258 9.866509 4.094114 9.299863 2.425837 5.134426 2.454190 4.277124 2.843436 4.926623 3.750060 6.537473 1.401123 7.120600 0.000000 4.094165 9.866660 2.362127 9.282682 2.425923 9.299764 2.454190 5.134426 3.750201 4.926759 2.843535 4.277224 1.401123 6.537473 2.430701 7.524077 0.000000 9.866697 4.094076 9.282582 2.362218 9.299862 2.425836 5.134426 2.454190 4.926672 3.750125 4.277124 2.843436 6.537473 1.401123 7.524045 2.430801 7.120600 0.000000 4.177238 7.143317 6.302009 8.561145 4.827075 7.542030 2.421030 3.786258 1.416137 2.501817 3.729635 4.261903 2.786070 4.975065 2.401204 5.185647 4.187190 6.217552 0.000000 7.143318 4.177238 8.561061 6.302077 7.542125 4.826990 3.786258 2.421030 2.501729 1.416082 4.261852 3.729615 4.975065 2.786070 5.185671 2.401154 6.217552 4.187190 2.966801 0.000000 6.302077 8.561256 4.176936 7.143317 4.826989 7.542125 2.421032 3.786335 3.729753 4.262041 1.416275 2.501952 2.786020 4.975152 4.187053 6.217633 2.401067 5.185744 4.840800 5.677662 0.000000 8.561145 6.302132 7.143015 4.177237 7.542030 4.827075 3.786181 2.421027 4.261886 3.729692 2.501689 1.416112 4.974977 2.786119 6.217412 4.187239 5.185550 2.401240 5.677557 4.840801 2.966800 0.000000 2.786726 8.534558 5.480603 9.752396 3.690119 8.871215 2.820179 4.937263 2.464939 3.784081 4.240651 5.121178 2.420928 6.227793 1.386860 6.547041 3.700350 7.391427 1.391400 4.358201 5.037252 6.513925 0.000000 8.534659 2.786628 9.752396 5.480605 8.871408 3.689970 4.937350 2.820230 3.784081 2.464939 5.121178 4.240651 6.227885 2.420929 6.547158 1.386724 7.391514 3.700332 4.358301 1.391500 6.514126 5.037335 5.749701 0.000000 5.480706 9.752435 2.786524 8.534458 3.690120 8.871215 2.820179 4.937263 4.240736 5.121249 2.464987 3.784112 2.420928 6.227793 3.700252 7.391427 1.386774 6.547041 5.037279 6.513992 1.391300 4.358100 4.841801 7.516786 0.000000 9.752445 5.480755 8.534259 2.786730 8.871242 3.690185 4.937225 2.820214 5.121180 4.240721 3.783954 2.464860 6.227740 2.421028 7.391340 3.700467 6.546961 1.386910 6.514000 5.037348 4.358201 1.391400 7.516698 4.841901 5.749501 0.000000 1.227007 10.751432 3.594023 11.269562 1.386542 10.771558 3.819050 6.586258 4.323414 5.757111 4.979227 6.264592 2.505579 8.000146 1.480114 8.600537 2.867240 8.944247 3.747430 6.629463 5.104075 7.480475 2.466280 8.002650 4.253715 8.720751 0.000000 10.751343 1.226970 11.269373 3.594056 10.771558 1.386543 6.586160 3.818955 5.756910 4.323213 6.264407 4.979052 8.000046 2.505491 8.600437 1.480011 8.944151 2.867187 6.629363 3.747335 7.480562 5.104144 8.002451 2.466105 8.720709 4.253799 10.080300 0.000000 3.594057 11.269626 1.226906 10.751343 1.386543 10.771558 3.819049 6.586258 4.979275 6.264630 4.323413 5.757110 2.505578 8.000145 2.867153 8.944247 1.480111 8.600536 5.104144 7.480562 3.747334 6.629363 4.253714 8.720890 2.466280 8.002466 2.480802 10.381080 0.000000 11.269657 3.593957 10.751243 1.226956 10.771657 1.386497 6.586258 3.819050 6.264539 4.979189 5.757011 4.323314 8.000146 2.505579 8.944220 2.867241 8.600537 1.480112 7.480563 5.104145 6.629561 3.747525 8.720799 4.253664 8.002551 2.466416 10.381177 2.480801 10.080400 0.000000 4.774154 6.762185 7.353277 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2.325752 11.738991 2.325752 11.738964 0.000000 11.738976 2.325752 11.738971 2.325750 11.438047 0.000000 4.923878 7.598754 4.923876 7.598730 4.272090 7.165958 0.000000 7.598733 4.923892 7.598734 4.923877 7.165953 4.272095 2.893863 0.000000 5.161850 6.610812 6.192820 7.443712 5.138761 6.577469 1.445342 2.520648 0.000000 6.610787 5.161873 7.443713 6.192825 6.577461 5.138771 2.520650 1.445343 1.473690 0.000000 6.192819 7.443719 5.161857 6.610781 5.138764 6.577457 1.445334 2.520640 2.517757 2.917338 0.000000 7.443707 6.192826 6.610791 5.161849 6.577459 5.138759 2.520641 1.445330 2.917335 2.517757 1.473686 0.000000 3.713497 8.985086 3.713499 8.985063 2.827363 8.610684 1.444727 4.338589 2.495596 3.840679 2.495598 3.840677 0.000000 8.985066 3.713507 8.985067 3.713500 8.610680 2.827367 4.338591 1.444728 3.840681 2.495600 3.840674 2.495592 5.783317 0.000000 2.435386 9.455274 4.181678 10.047738 2.451613 9.407136 2.490850 5.203170 2.868874 4.342547 3.806284 5.011491 1.433171 6.615095 0.000000 9.455255 2.435393 10.047749 4.181690 9.407137 2.451624 5.203179 2.490859 4.342555 2.868881 5.011499 3.806289 6.615102 1.433182 7.211352 0.000000 4.181681 10.047758 2.435386 9.455243 2.451616 9.407131 2.490848 5.203169 3.806286 5.011498 2.868877 4.342547 1.433175 6.615095 2.485292 7.627601 0.000000 10.047738 4.181675 9.455251 2.435388 9.407129 2.451608 5.203168 2.490847 5.011495 3.806285 4.342544 2.868873 6.615094 1.433169 7.627591 2.485294 7.211344 0.000000 4.301534 7.276782 6.432625 8.707850 4.894155 7.615349 2.460344 3.829579 1.416679 2.528400 3.793985 4.333604 2.832263 5.023285 2.442600 5.237171 4.265434 6.297261 0.000000 7.276750 4.301567 8.707844 6.432635 7.615335 4.894171 3.829577 2.460342 2.528397 1.416675 4.333602 3.793980 5.023279 2.832267 5.237161 2.442606 6.297259 4.265432 2.976085 0.000000 6.432627 8.707853 4.301542 7.276740 4.894159 7.615331 2.460335 3.829571 3.793986 4.333609 1.416681 2.528399 2.832265 5.023277 4.265432 6.297265 2.442602 5.237159 4.919992 5.750075 0.000000 8.707843 6.432630 7.276751 4.301531 7.615334 4.894152 3.829572 2.460337 4.333607 3.793989 2.528396 1.416683 5.023280 2.832263 6.297257 4.265441 5.237160 2.442603 5.750078 4.919992 2.976079 0.000000 2.890609 8.688248 5.584484 9.915444 3.738458 8.961699 2.852859 4.992192 2.471740 3.828351 4.297986 5.198021 2.455210 6.290379 1.403053 6.617506 3.764616 7.482984 1.411752 4.387832 5.113918 6.588790 0.000000 8.688225 2.890632 9.915447 5.584489 8.961694 3.738469 4.992196 2.852858 3.828356 2.471742 5.198022 4.297982 6.290381 2.455211 6.617505 1.403046 7.482989 3.764608 4.387841 1.411761 6.588791 5.113917 5.799582 0.000000 5.584486 9.915450 2.890618 8.688205 3.738463 8.961681 2.852848 4.992183 4.297983 5.198022 2.471739 3.828346 2.455210 6.290370 3.764612 7.482986 1.403052 6.617492 5.113914 6.588785 1.411751 4.387824 4.910394 7.599145 0.000000 9.915436 5.584480 8.688217 2.890606 8.961684 3.738450 4.992183 2.852849 5.198020 4.297985 3.828343 2.471738 6.290372 2.455205 7.482978 3.764617 6.617493 1.403052 6.588788 5.113913 4.387825 1.411751 7.599143 4.910389 5.799565 0.000000 1.263791 10.934195 3.658036 11.460370 1.412350 10.888481 3.862339 6.663991 4.358621 5.832309 5.037739 6.355865 2.542172 8.087024 1.489989 8.701173 2.918735 9.055893 3.799487 6.690674 5.187078 7.565365 2.496438 8.083024 4.321753 8.819321 0.000000 10.934176 1.263791 11.460377 3.658045 10.888480 1.412361 6.663997 3.862343 5.832316 4.358628 6.355866 5.037738 8.087028 2.542175 8.701172 1.489988 9.055899 2.918729 6.690686 3.799499 7.565367 5.187077 8.083027 2.496441 8.819323 4.321748 10.190923 0.000000 3.658043 11.460396 1.263784 10.934165 1.412356 10.888480 3.862341 6.663994 5.037744 6.355874 4.358628 5.832312 2.542178 8.087027 2.918738 9.055906 1.489992 8.701168 5.187082 7.565371 3.799492 6.690675 4.321758 8.819336 2.496443 8.083016 2.534492 10.501361 0.000000 11.460381 3.658030 10.934177 1.263789 10.888482 1.412342 6.663998 3.862347 6.355878 5.037751 5.832312 4.358628 8.087031 2.542181 9.055903 2.918745 8.701172 1.489996 7.565380 5.187089 6.690677 3.799494 8.819337 4.321758 8.083018 2.496442 10.501361 2.534489 10.190926 0.000000 4.932862 6.856078 7.496863 8.881176 5.848952 7.524268 3.458987 4.199156 2.181877 2.765349 4.692385 4.990493 3.924639 5.170188 3.416125 5.078888 5.357731 6.544494 1.092842 2.650222 5.909166 6.383386 2.152409 3.999098 6.187972 7.046334 4.648414 6.447421 6.243429 7.677360 0.000000 6.856063 4.932882 8.881188 7.496869 7.524271 5.848961 4.199172 3.458992 2.765367 2.181885 4.990508 4.692391 5.170201 3.924643 5.078901 3.416121 6.544513 5.357728 2.650242 1.092841 6.383399 5.909174 3.999108 2.152406 7.046350 6.187974 6.447429 4.648414 7.677371 6.243431 1.958757 0.000000 7.496865 8.881159 4.932879 6.856019 5.848960 7.524231 3.458972 4.199135 4.692379 4.990488 2.181870 2.765339 3.924640 5.170166 5.357727 6.544485 3.416128 5.078865 5.909160 6.383371 1.092839 2.650203 6.187971 7.046323 2.152413 3.999070 6.243425 7.677331 4.648423 6.447397 6.854464 7.128846 0.000000 8.881171 7.496864 6.856050 4.932851 7.524256 5.848944 4.199152 3.458982 4.990501 4.692393 2.765353 2.181885 5.170187 3.924638 6.544495 5.357737 5.078884 3.416124 6.383390 5.909168 2.650221 1.092841 7.046341 6.187975 3.999086 2.152406 7.677350 6.243421 6.447413 4.648415 7.128849 6.854483 1.958727 0.000000 2.554221 9.315475 6.169473 10.877313 4.071344 9.791865 3.947454 5.970486 3.464185 4.713624 5.392494 6.268702 3.439996 7.206363 2.153438 7.391653 4.636324 8.455449 2.186997 5.041561 6.177069 7.667499 1.094635 6.434990 5.874210 8.643902 2.676885 8.821768 4.935349 9.747591 2.487586 4.446230 7.258319 8.140270 0.000000 9.315426 2.554279 10.877299 6.169506 9.791838 4.071385 5.970476 3.947453 4.713612 3.464174 6.268697 5.392490 7.206347 3.440007 7.391631 2.153445 8.455440 4.636332 5.041547 2.186987 7.667493 6.177074 6.434966 1.094634 8.643894 5.874217 8.821742 2.676916 9.747573 4.935372 4.446194 2.487551 8.140251 7.258327 6.933382 0.000000 6.169486 10.877310 2.554243 9.315418 4.071360 9.791836 3.947444 5.970472 5.392492 6.268702 3.464180 4.713615 3.440000 7.206347 4.636326 8.455446 2.153441 7.391631 6.177069 7.667492 2.186988 5.041544 5.874214 8.643900 1.094636 6.434963 4.935353 9.747570 2.676897 8.821747 7.258322 8.140279 2.487584 4.446198 6.783191 9.699658 0.000000 10.877306 6.169463 9.315445 2.554208 9.791851 4.071330 5.970479 3.947446 6.268704 5.392495 4.713620 3.464186 7.206358 3.439990 8.455445 4.636323 7.391643 2.153435 7.667499 6.177066 5.041557 2.186998 8.643904 5.874204 6.434975 1.094637 9.747577 4.935335 8.821758 2.676880 8.140266 7.258323 4.446197 2.487583 9.699670 6.783194 6.933382 0.000000 2.514805 12.747750 2.514795 12.747721 1.027483 12.465531 5.299573 8.193436 6.140098 7.588499 6.140099 7.588496 3.854847 9.638164 3.377721 10.426500 3.377720 10.426491 5.805429 8.594145 5.805430 8.594142 4.563468 9.953847 4.563469 9.953835 2.081314 11.909582 2.081311 11.909583 6.708638 8.451947 6.708642 8.451928 4.718055 10.761606 4.718065 10.761616 0.000000 12.747727 2.514769 12.747730 2.514823 12.465528 1.027481 8.193438 5.299576 7.588500 6.140099 7.588496 6.140098 9.638165 3.854848 10.426494 3.377716 10.426495 3.377723 8.594149 5.805431 8.594145 5.805434 9.953843 4.563460 9.953837 4.563472 11.909577 2.081302 11.909581 2.081316 8.451930 6.708628 8.451913 6.708638 10.761622 4.718074 10.761608 4.718055 13.493012 0.000000 0.4054094 0.0862387 0.0711118 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= 295 297 299 299 299 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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= 20100 NPrTT= 106690 LenC2= 16280 LenP2D= 51852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.16D-05 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 299 299 299 299 299 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1328.92504934708 -1328.96635306049 -0.041303713406 -1329.07451841318 -0.108165352694 -1327.47296019900 1.601558214181 -1327.95430764474 -0.481347445741 -1329.34969048253 -1.395382837787 -1329.38603625837 -0.036345775839 -1329.40712654697 -0.021090288597 -1329.40870891030 -0.001582363336 -1329.40932122237 -0.000612312067 -1329.40935922692 -0.000038004547 -1329.40937141759 -0.000012190675 -1329.40937285904 -0.000001441449 -1329.40908004170 0.000292817341 -1329.40908066605 -0.000000624349 -1329.40907942984 0.000001236208 -1329.40908110581 -0.000001675973 -1329.40908115713 -0.000000051319 -1329.40908116116 -0.000000004028 -1329.40908116197 -0.000000000809 -1329.40908116194 0.000000000024 -1329.40908116200 -0.000000000053 -1329.40908116 22 1.325168067661e+03 -8.329874647491e+03 3.059631450265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818710. IVT= 330310 IEndB= 330310 NGot= 4160749568 MDV= 2841468779 LenX= 2841468779 LenY= 2841365938 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62861169e-04 8.82999975e-05 -4.50139470e-04 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 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 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.036733799 0.042715089 0.000085025 -0.036768038 0.042776796 -0.000028742 0.036848453 -0.042841092 -0.000043636 -0.036799019 -0.042781279 0.000084094 0.013943500 -0.000016023 0.000013065 -0.014045238 0.000007393 0.000001350 0.001863212 0.000047864 -0.000001631 -0.001948613 0.000040231 0.000024145 0.020753610 0.015850629 0.000013770 -0.020677616 0.015858594 -0.000041333 0.020787694 -0.015963752 0.000019277 -0.020638056 -0.015920034 -0.000021059 -0.018334162 -0.000064507 -0.000014462 0.018319966 -0.000020610 -0.000022692 0.015725021 0.006238260 0.000031035 -0.015713770 0.006083249 0.000008238 0.015722691 -0.006067854 0.000029496 -0.015656668 -0.006171402 0.000063987 -0.013834315 0.005058526 0.000001713 0.013714620 0.005052223 0.000008108 -0.014001079 -0.005004332 -0.000029805 0.013777009 -0.005061474 0.000012815 -0.001962363 0.006721055 -0.000010900 0.002094501 0.006836112 -0.000007574 -0.001916906 -0.006820498 -0.000002321 0.001950820 -0.006658581 -0.000022672 -0.035461160 -0.020191634 -0.000068177 0.035433797 -0.020230990 0.000005728 -0.035572565 0.020282651 -0.000013019 0.035539536 0.020207910 -0.000088247 -0.006602216 0.002209999 -0.000006441 0.006624077 0.002230075 -0.000001312 -0.006583294 -0.002184325 0.000008296 0.006611983 -0.002199999 -0.000008251 0.007300960 0.001114372 0.000008185 -0.007296413 0.001084994 -0.000004216 0.007298855 -0.001085315 -0.000005274 -0.007320463 -0.001142157 0.000009089 0.009588756 0.000012668 0.000004892 -0.009500904 -0.000002831 0.000009456 0.042841092 0.014721610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1329.43367194046 -1329.43422545863 -0.000553518175 -1329.43401852496 0.000206933673 -1329.43431088262 -0.000292357664 -1329.43432902754 -0.000018144918 -1329.43408790408 0.000241123464 -1329.43408850745 -0.000000603370 -1329.43408841973 0.000000087715 -1329.43408891083 -0.000000491098 -1329.43408900894 -0.000000098109 -1329.43408901108 -0.000000002140 -1329.43408901150 -0.000000000422 -1329.43408901167 -0.000000000169 -1329.43408901159 0.000000000076 -1329.43408901 14 1.323184777251e+03 -8.250302862195e+03 3.020905470136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818710. IVT= 330310 IEndB= 330310 NGot= 4160749568 MDV= 2841468779 LenX= 2841468779 LenY= 2841365938 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769911 -18.769911 -18.769909 -18.769909 -14.066674 -14.066673 -10.039027 -10.039026 -10.039015 -10.039005 -9.968305 -9.968289 -9.968131 -9.968127 -9.965993 -9.965986 -9.964536 -9.964527 -9.957400 -9.957398 -9.957389 -9.957376 -9.948914 -9.948911 -9.948904 -9.948891 -9.948475 -9.948473 -9.948469 -9.948466 -0.991129 -0.991095 -0.973591 -0.973531 -0.876998 -0.876326 -0.858909 -0.835650 -0.807565 -0.787735 -0.787274 -0.736329 -0.735914 -0.725618 -0.713437 -0.693169 -0.654959 -0.649418 -0.625107 -0.619905 -0.606119 -0.603915 -0.589015 -0.583679 -0.545249 -0.540154 -0.517846 -0.513195 -0.505278 -0.498031 -0.477401 -0.466436 -0.460913 -0.453454 -0.442354 -0.438169 -0.436085 -0.432882 -0.430958 -0.407422 -0.406362 -0.406276 -0.399986 -0.396825 -0.395260 -0.385433 -0.380012 -0.378983 -0.375810 -0.374815 -0.373398 -0.372876 -0.365587 -0.348050 -0.346893 -0.334980 -0.322144 -0.321522 -0.317507 -0.272843 -0.271046 -0.268408 -0.268148 -0.260882 -0.259598 -0.250679 -0.250678 -0.231406 -0.231309 -0.217031 -0.164279 -0.114971 -0.106984 -0.091426 -0.074245 -0.070035 -0.065764 -0.035011 -0.007303 0.012659 0.045639 0.050115 0.051216 0.060248 0.063626 0.068850 0.083240 0.093802 0.101997 0.112863 0.121934 0.123106 0.130968 0.131914 0.139381 0.139584 0.143827 0.151320 0.151696 0.155970 0.157689 0.158217 0.167771 0.171900 0.182493 0.187417 0.197614 0.198668 0.207329 0.210249 0.212358 0.217659 0.228374 0.228486 0.229282 0.236319 0.243695 0.248588 0.257401 0.258514 0.258703 0.259882 0.259941 0.265948 0.268907 0.278127 0.278554 0.288340 0.291717 0.297509 0.299813 0.300282 0.304276 0.305094 0.312840 0.316920 0.324499 0.328842 0.329101 0.330042 0.332188 0.333975 0.336182 0.339053 0.353224 0.353725 0.358051 0.358765 0.362258 0.380300 0.382949 0.384606 0.401676 0.405778 0.406164 0.406208 0.414320 0.420451 0.421791 0.424303 0.429776 0.438635 0.439212 0.444551 0.450868 0.457472 0.459628 0.460054 0.462377 0.475618 0.481874 0.506364 0.531481 0.535072 0.535156 0.544537 0.547642 0.554854 0.569728 0.572916 0.578638 0.592648 0.593444 0.596444 0.609198 0.610119 0.611913 0.627125 0.628520 0.635425 0.637058 0.645203 0.653416 0.688563 0.693910 0.716587 0.718547 0.727094 0.734847 0.746842 0.748537 0.761441 0.770617 0.778511 0.779502 0.787943 0.809234 0.809551 0.819279 0.821892 0.835887 0.845150 0.849452 0.856837 0.914085 0.914155 0.914212 0.915155 0.942120 0.954178 0.956809 0.962516 0.973725 0.973991 0.975518 0.980360 1.014522 1.019123 1.019291 1.042804 1.051676 1.056228 1.067736 1.068618 1.087016 1.097251 1.123065 1.130763 1.138694 1.161735 1.193255 1.202846 1.202985 1.223656 1.233506 1.244705 1.264398 1.300298 1.341096 1.349722 1.364033 1.368373 1.378646 1.407850 1.503427 1.504483 1.679286 1.683718 1.695801 1.705220 22.180209 22.398795 22.470587 22.472626 22.491687 22.498527 22.517402 22.523135 22.540638 22.579796 22.593596 22.604153 22.638371 22.641707 22.658076 22.695141 22.712900 22.724570 22.736828 22.740120 22.749966 22.771076 22.772245 22.806091 31.455457 31.455478 41.530559 41.531912 41.543561 41.545030 29.117187 29.117185 29.117201 29.117199 22.043322 22.043323 15.955077 15.955103 15.956330 15.957406 15.952241 15.954738 15.952389 15.952081 15.951189 15.951894 15.951436 15.952417 15.950662 15.950911 15.951437 15.952921 15.952252 15.952503 15.953349 15.954732 15.952784 15.952898 15.953440 15.953748 2.385567 2.386113 2.612800 2.612941 2.176734 2.232224 1.566548 1.557310 1.524631 1.558896 1.598420 1.659688 1.702501 1.611316 1.697407 1.810961 1.829574 1.476940 1.852744 1.457420 1.745193 1.627338 1.588228 1.620626 1.631805 1.196965 1.541487 1.478084 1.603431 1.316648 1.555542 1.427819 1.360117 1.579272 1.564129 1.756452 1.104536 1.189579 1.441807 1.548351 1.081777 1.885451 1.346129 1.701024 2.391661 1.855792 1.840783 1.720126 1.346175 2.129649 1.450003 1.137648 1.768126 1.230724 1.620668 1.775069 1.213546 1.620764 1.276365 1.247625 1.287025 1.438489 1.395851 2.099274 1.953546 2.366492 2.361168 2.449596 2.452187 1.532149 1.619664 1.771681 1.636390 1.389534 1.575123 1.869612 1.891314 1.890987 2.094486 1.776211 1.840209 2.156475 1.346384 1.379286 1.323629 1.330295 1.265971 1.393712 1.861703 2.167737 1.367389 2.215535 1.419792 1.788198 1.839163 1.388007 1.230731 1.947557 2.219642 1.097072 2.466950 1.668612 2.005190 1.266464 1.355093 1.658914 1.709318 2.567657 1.260797 1.209118 1.839040 1.216808 1.564526 1.653216 1.395183 1.242483 1.286149 1.729258 1.253934 1.559504 1.277603 1.632526 2.058163 1.297802 2.527689 1.689876 1.295186 1.384114 2.161534 1.642238 2.249438 1.384801 1.898351 1.797424 1.345595 2.446604 2.604857 1.401303 2.303192 2.522364 1.417161 1.347121 1.653774 1.613319 1.500498 1.887446 2.520567 1.973759 1.991074 2.378710 2.310305 1.396825 2.009111 1.546740 1.590866 1.478722 1.471909 3.070173 2.675301 2.243589 2.153239 3.131084 1.538444 2.519204 1.502736 2.121816 2.221934 2.694871 1.655700 3.253433 1.543450 2.986488 1.880315 1.747711 2.394491 3.191969 1.624363 2.910036 1.818135 3.212404 2.260451 3.474234 2.163899 2.173632 2.565258 1.919375 2.615812 2.796064 1.980962 2.627372 2.862095 3.210842 3.300741 1.857845 2.817821 1.757505 1.920378 2.420494 2.333006 2.072756 1.974134 2.537467 2.671460 2.469879 2.643395 2.399267 2.460086 3.004921 3.037500 2.438318 2.364173 2.807850 2.586216 2.259468 2.615117 2.692477 2.515765 2.448012 2.863927 2.521930 2.941601 2.981087 2.982804 2.895375 2.694163 2.589360 2.849881 2.964228 2.822824 2.950257 2.904790 2.846742 2.858806 2.942933 2.867597 2.943349 2.917100 2.668858 3.013557 3.095664 2.824443 3.167462 3.112290 3.050679 2.959020 3.251843 3.193676 3.236567 3.134302 3.273819 2.866388 3.508562 3.269799 2.946271 3.003796 2.881379 5.164508 5.154897 5.225902 5.172163 57.415130 57.410927 57.408419 57.408779 57.402854 57.408374 57.402749 57.400062 57.412680 57.405599 57.407612 57.415756 57.405265 57.411709 57.406700 57.401710 57.402900 57.403396 57.394700 57.397514 57.396374 57.390258 57.382470 57.380125 80.074308 80.074234 105.843121 105.843035 105.842691 105.842547 1.323184777251D+03 PT2475.200S 2017-05-30T20:50:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 C C C C C H H H H H H H H H H -0.208126 -0.208115 -0.208050 -0.208087 -0.362341 -0.362357 -0.098085 -0.097309 0.326328 0.326637 0.326090 0.326734 0.255268 0.254979 0.092125 0.092292 0.092118 0.091996 -0.430990 -0.431120 -0.430833 -0.431022 -0.438110 -0.438110 -0.438109 -0.438184 0.051342 0.051343 0.051321 0.051306 0.246053 0.246092 0.245998 0.246064 0.286794 0.286776 0.286777 0.286815 0.353837 0.353862 0.00000 -14.06667 -10.03903 -10.03903 -10.03901 -10.03901 -9.96830 -9.96829 -9.96813 -9.96813 -9.96599 -9.96599 -9.96454 -9.96453 -9.95740 -9.95740 -9.95739 -9.95738 -9.94891 -9.94891 -9.94890 -9.94889 -9.94848 -9.94847 -9.94847 -9.94847 -0.99113 -0.99110 -0.97359 -0.97353 -0.87700 -0.87633 -0.85891 -0.83565 -0.80756 -0.78773 -0.78727 -0.73633 -0.73591 -0.72562 -0.71344 -0.69317 -0.65496 -0.64942 -0.62511 -0.61990 -0.60612 -0.60391 -0.58902 -0.58368 -0.54525 -0.54015 -0.51785 -0.51320 -0.50528 -0.49803 -0.47740 -0.46644 -0.46091 -0.45345 -0.44235 -0.43817 -0.43609 -0.43288 -0.43096 -0.40742 -0.40636 -0.40628 -0.39999 -0.39682 -0.39526 -0.38543 -0.38001 -0.37898 -0.37581 -0.37482 -0.37340 -0.37288 -0.36559 -0.34805 -0.34689 -0.33498 -0.32214 -0.32152 -0.31751 -0.27284 -0.27105 -0.26841 -0.26815 -0.26088 -0.25960 -0.25068 -0.25068 -0.23141 -0.23131 -0.21703 -0.16428 -0.11497 -0.10698 -0.09143 -0.07424 -0.07004 -0.06576 -0.03501 -0.00730 0.01266 0.04564 0.05012 0.05122 0.06025 0.06363 0.06885 0.08324 0.09380 0.10200 0.11286 0.12193 0.12311 0.13097 0.13191 0.13938 0.13958 0.14383 0.15132 0.15170 0.15597 0.15769 0.15822 0.16777 0.17190 0.18249 0.18742 0.19761 0.19867 0.20733 0.21025 0.21236 0.21766 0.22837 0.22849 0.22928 0.23632 0.24369 0.24859 0.25740 0.25851 0.25870 0.25988 0.25994 0.26595 0.26891 0.27813 0.27855 0.28834 0.29172 0.29751 0.29981 0.30028 0.30428 0.30509 0.31284 0.31692 0.32450 0.32884 0.32910 0.33004 0.33219 0.33397 0.33618 0.33905 0.35322 0.35373 0.35805 0.35877 0.36226 0.38030 0.38295 0.38461 0.40168 0.40578 0.40616 0.40621 0.41432 0.42045 0.42179 0.42430 0.42978 0.43863 0.43921 0.44455 0.45087 0.45747 0.45963 0.46005 0.46238 0.47562 0.48187 0.50636 0.53148 0.53507 0.53516 0.54454 0.54764 0.55485 0.56973 0.57292 0.57864 0.59265 0.59344 0.59644 0.60920 0.61012 0.61191 0.62713 0.62852 0.63542 0.63706 0.64520 0.65342 0.68856 0.69391 0.71659 0.71855 0.72709 0.73485 0.74684 0.74854 0.76144 0.77062 0.77851 0.77950 0.78794 0.80923 0.80955 0.81928 0.82189 0.83589 0.84515 0.84945 0.85684 0.91408 0.91415 0.91421 0.91516 0.94212 0.95418 0.95681 0.96252 0.97372 0.97399 0.97552 0.98036 1.01452 1.01912 1.01929 1.04280 1.05168 1.05623 1.06774 1.06862 1.08702 1.09725 1.12307 1.13076 1.13869 1.16173 1.19326 1.20285 1.20299 1.22366 1.23351 1.24470 1.26440 1.30030 1.34110 1.34972 1.36403 1.36837 1.37865 1.40785 1.50343 1.50448 1.67929 1.68372 1.69580 1.70522 22.18021 22.39879 22.47059 22.47263 22.49169 22.49853 22.51740 22.52314 22.54064 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6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85915 0.97572 0.86229 1.23873 1.11893 1.01192 0.37074 0.28861 0.36887 1.13254 0.85915 0.97572 0.86229 1.23873 1.11894 1.01192 0.37073 0.28861 0.36887 1.13254 0.85915 0.97572 0.86228 1.23873 1.11893 1.01192 0.37074 0.28861 0.36887 1.13254 0.85915 0.97572 0.86228 1.23874 1.11893 1.01192 0.37074 0.28860 0.36887 1.15923 0.83099 0.83259 0.74449 1.00190 0.97385 1.13278 0.22484 0.02306 0.46440 1.15923 0.83099 0.83259 0.74449 1.00190 0.97385 1.13278 0.22484 0.02306 0.46440 1.17429 0.81364 0.74405 0.52340 0.91590 0.91772 0.78369 -0.10160 0.08509 0.21434 1.17429 0.81364 0.74405 0.52340 0.91590 0.91772 0.78369 -0.10160 0.08509 0.21434 1.17434 0.81369 0.75115 0.47907 0.91392 0.92697 0.76163 -0.13912 -0.20946 0.21510 1.17434 0.81369 0.75115 0.47907 0.91392 0.92697 0.76163 -0.13913 -0.20948 0.21510 1.17434 0.81369 0.75115 0.47907 0.91392 0.92698 0.76163 -0.13914 -0.20946 0.21510 1.17434 0.81369 0.75115 0.47906 0.91392 0.92698 0.76164 -0.13915 -0.20946 0.21510 1.17430 0.81364 0.74654 0.49515 0.92289 0.92613 0.77114 -0.20229 -0.08550 0.21005 1.17430 0.81364 0.74654 0.49515 0.92289 0.92613 0.77114 -0.20230 -0.08550 0.21005 1.17429 0.81375 0.74858 0.49814 0.89801 0.93264 0.79517 -0.05821 -0.18032 0.23205 1.17429 0.81375 0.74858 0.49813 0.89801 0.93264 0.79518 -0.05822 -0.18032 0.23205 1.17429 0.81375 0.74858 0.49814 0.89801 0.93264 0.79517 -0.05821 -0.18032 0.23205 1.17429 0.81375 0.74858 0.49814 0.89801 0.93264 0.79517 -0.05820 -0.18032 0.23205 1.17433 0.81394 0.74791 0.59139 0.92938 0.94086 0.75355 0.10938 0.12441 0.23656 1.17433 0.81394 0.74791 0.59140 0.92937 0.94086 0.75354 0.10938 0.12441 0.23656 1.17433 0.81394 0.74791 0.59139 0.92938 0.94086 0.75355 0.10938 0.12441 0.23656 1.17433 0.81394 0.74791 0.59139 0.92938 0.94086 0.75354 0.10938 0.12441 0.23656 1.17438 0.81390 0.75281 0.60703 0.93353 0.95677 0.71983 0.11880 0.16121 0.20616 1.17438 0.81390 0.75281 0.60703 0.93353 0.95677 0.71983 0.11881 0.16121 0.20616 1.17438 0.81390 0.75281 0.60703 0.93353 0.95677 0.71983 0.11880 0.16121 0.20616 1.17438 0.81390 0.75281 0.60703 0.93353 0.95677 0.71983 0.11880 0.16121 0.20616 1.17451 0.81389 0.78891 0.24877 0.91666 0.83578 0.74119 0.18240 0.08383 0.16977 1.17451 0.81389 0.78891 0.24878 0.91666 0.83578 0.74118 0.18240 0.08383 0.16977 1.17451 0.81389 0.78891 0.24877 0.91666 0.83578 0.74119 0.18240 0.08383 0.16977 1.17451 0.81389 0.78891 0.24876 0.91666 0.83578 0.74119 0.18240 0.08383 0.16977 0.51799 0.23798 0.51799 0.23798 0.51799 0.23798 0.51799 0.23798 0.50808 0.20834 0.50808 0.20834 0.50808 0.20834 0.50808 0.20834 0.48119 0.16188 0.48119 0.16188 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 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 C C C C C H H H H H H H H H H -0.227487 -0.227483 -0.227480 -0.227486 -0.388132 -0.388129 -0.070512 -0.070509 0.312689 0.312720 0.312715 0.312723 0.227952 0.227952 0.145889 0.145904 0.145886 0.145877 -0.421701 -0.421709 -0.421697 -0.421707 -0.444420 -0.444424 -0.444424 -0.444421 0.044283 0.044278 0.044281 0.044284 0.244032 0.244033 0.244031 0.244031 0.283578 0.283576 0.283576 0.283577 0.356926 0.356927 0.00000 -1.80537551e-06 3.90553265e-05 -4.97700301e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0001 -0.0001 0.0002 -223.4581 -169.4250 -171.6160 -0.0008 -0.0004 -0.0031 -35.2917 18.7414 16.5503 -0.0008 -0.0004 -0.0031 -0.0019 0.0053 -0.0272 -0.0010 0.0016 0.0021 -0.0009 0.0010 -0.0154 -0.0945 -16170.8763 -3123.6482 -178.1427 -0.0223 0.0020 -0.0181 0.0121 0.0281 0.0594 -4017.4581 -2429.8865 -623.0762 -0.0270 0.0190 -0.0025 0 -1329.434089 8.8E-9 8.427E-4 -26.2385249,13.9337606,12.3047642,-0.0006071,-0.0002985,-0.0022914 C01 [X(C24H10N2O4)] -0.0000018 0.0000391 -0.0000498 @ 0.000871847 0.000890682 -0.000000932 -0.000870221 0.000890857 0.000004883 0.000875621 -0.000896507 -0.000005622 -0.000873477 -0.000892165 0.000000339 0.000897549 -0.000002816 -0.000009542 -0.000895930 0.000009878 -0.000000571 -0.000863528 0.000005734 0.000002113 0.000860607 0.000005785 -0.000007036 0.002030927 -0.000057585 -0.000002254 -0.002028598 -0.000059208 0.000003508 0.002032492 0.000053720 -0.000008649 -0.002030148 0.000050051 0.000005283 -0.000466084 -0.000003658 -0.000000870 0.000464934 0.000005864 -0.000004993 0.001785142 0.000242160 0.000003556 -0.001784407 0.000232969 0.000006865 0.001785133 -0.000239005 -0.000009519 -0.001787465 -0.000241961 0.000004547 0.000132450 -0.000244525 -0.000005172 -0.000140875 -0.000243680 0.000000775 0.000130356 0.000247966 0.000009059 -0.000133871 0.000247219 -0.000004478 -0.001297949 0.000218321 0.000005303 0.001306341 0.000223222 -0.000004254 -0.001297260 -0.000221227 -0.000007312 0.001296982 -0.000221495 0.000003085 -0.002586163 -0.001620489 -0.000004181 0.002584146 -0.001623986 -0.000006313 -0.002591642 0.001628510 0.000028153 0.002592891 0.001618793 -0.000003322 0.000159450 -0.000239900 0.000001576 -0.000157945 -0.000240659 0.000002735 0.000160231 0.000237942 -0.000000414 -0.000158842 0.000239779 0.000000861 0.000331512 -0.000287529 -0.000001468 -0.000333854 -0.000288170 0.000002464 0.000332253 0.000288121 0.000002278 -0.000330650 0.000288361 0.000000205 -0.000354624 0.000000744 -0.000000311 0.000352669 -0.000002112 -0.000000372 380.2677999999997 AuxInfo=1/0/N:19,20,21,22,23,24,25,26,9,10,11,12,15,17,16,18,7,8,13,14,27,29,28,30,5,6,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:40O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8;s13;s14;s13;s14;s9;s10;s11;s12;s15s19;s16s20;s17s21;s18s22;s1s5s15;s2s6s16;s3s5s17;s4s6s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000066475 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C24H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.2677999999997 0 1 AuxInfo=1/0/N:19,20,21,22,23,24,25,26,9,10,11,12,15,17,16,18,7,8,13,14,27,29,28,30,5,6,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:40O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8;s13;s14;s13;s14;s9;s10;s11;s12;s15s19;s16s20;s17s21;s18s22;s1s5s15;s2s6s16;s3s5s17;s4s6s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7702.inp" -scrdir="/scratch/" chk=000066475-Freq.chk nprocshared=8 mem=31GB #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 000066475 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 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 12 12 12 12 12 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 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 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 0 0 0 0 0 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 (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| 0.002593 0.000843 0.006510 0.002352 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.152014e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2576.7785161509 320 760 320 100 100 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 40 40 40 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 0 380.2677999999997 AuxInfo=1/0/N:19,20,21,22,23,24,25,26,9,10,11,12,15,17,16,18,7,8,13,14,27,29,28,30,5,6,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:40O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8;s13;s14;s13;s14;s9;s10;s11;s12;s15s19;s16s20;s17s21;s18s22;s1s5s15;s2s6s16;s3s5s17;s4s6s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.574932 0.000000 4.649490 12.473839 0.000000 12.473819 4.649488 11.574899 0.000000 2.325752 11.738991 2.325752 11.738964 0.000000 11.738976 2.325751 11.738971 2.325751 11.438047 0.000000 4.923877 7.598755 4.923876 7.598731 4.272089 7.165958 0.000000 7.598733 4.923893 7.598734 4.923878 7.165952 4.272095 2.893863 0.000000 5.161851 6.610812 6.192821 7.443712 5.138761 6.577468 1.445342 2.520647 0.000000 6.610787 5.161873 7.443713 6.192825 6.577461 5.138771 2.520650 1.445343 1.473689 0.000000 6.192819 7.443720 5.161857 6.610781 5.138763 6.577458 1.445334 2.520640 2.517757 2.917338 0.000000 7.443706 6.192826 6.610791 5.161849 6.577459 5.138759 2.520642 1.445330 2.917336 2.517757 1.473686 0.000000 3.713497 8.985086 3.713499 8.985063 2.827363 8.610684 1.444726 4.338589 2.495596 3.840679 2.495597 3.840676 0.000000 8.985066 3.713507 8.985067 3.713500 8.610680 2.827367 4.338591 1.444728 3.840680 2.495600 3.840674 2.495592 5.783317 0.000000 2.435386 9.455275 4.181678 10.047738 2.451613 9.407136 2.490850 5.203169 2.868874 4.342547 3.806283 5.011491 1.433171 6.615095 0.000000 9.455255 2.435393 10.047749 4.181691 9.407137 2.451624 5.203179 2.490860 4.342554 2.868881 5.011499 3.806289 6.615102 1.433183 7.211352 0.000000 4.181680 10.047759 2.435386 9.455244 2.451615 9.407132 2.490848 5.203169 3.806287 5.011498 2.868877 4.342547 1.433175 6.615095 2.485291 7.627601 0.000000 10.047738 4.181674 9.455251 2.435388 9.407129 2.451608 5.203169 2.490848 5.011495 3.806286 4.342544 2.868874 6.615094 1.433168 7.627591 2.485294 7.211345 0.000000 4.301535 7.276782 6.432626 8.707850 4.894155 7.615348 2.460344 3.829579 1.416679 2.528399 3.793985 4.333604 2.832262 5.023285 2.442601 5.237170 4.265433 6.297261 0.000000 7.276749 4.301568 8.707844 6.432635 7.615334 4.894171 3.829577 2.460342 2.528397 1.416674 4.333602 3.793980 5.023279 2.832268 5.237161 2.442606 6.297259 4.265432 2.976084 0.000000 6.432627 8.707854 4.301542 7.276741 4.894158 7.615331 2.460336 3.829571 3.793987 4.333609 1.416681 2.528399 2.832266 5.023278 4.265432 6.297266 2.442603 5.237160 4.919992 5.750075 0.000000 8.707842 6.432630 7.276751 4.301531 7.615334 4.894152 3.829572 2.460337 4.333607 3.793989 2.528396 1.416682 5.023279 2.832262 6.297257 4.265441 5.237160 2.442604 5.750078 4.919991 2.976079 0.000000 2.890609 8.688248 5.584484 9.915444 3.738458 8.961698 2.852858 4.992191 2.471740 3.828350 4.297985 5.198020 2.455210 6.290379 1.403053 6.617505 3.764615 7.482983 1.411752 4.387831 5.113918 6.588790 0.000000 8.688225 2.890633 9.915446 5.584490 8.961693 3.738468 4.992195 2.852858 3.828355 2.471742 5.198022 4.297982 6.290380 2.455211 6.617504 1.403046 7.482988 3.764608 4.387840 1.411761 6.588791 5.113916 5.799581 0.000000 5.584486 9.915450 2.890618 8.688205 3.738462 8.961681 2.852848 4.992182 4.297983 5.198022 2.471738 3.828346 2.455211 6.290370 3.764612 7.482986 1.403053 6.617493 5.113914 6.588785 1.411750 4.387824 4.910393 7.599144 0.000000 9.915436 5.584480 8.688217 2.890606 8.961683 3.738451 4.992183 2.852848 5.198020 4.297985 3.828344 2.471737 6.290371 2.455205 7.482978 3.764617 6.617494 1.403053 6.588788 5.113913 4.387825 1.411751 7.599142 4.910388 5.799564 0.000000 1.263791 10.934195 3.658036 11.460370 1.412350 10.888481 3.862338 6.663990 4.358622 5.832309 5.037739 6.355865 2.542172 8.087024 1.489989 8.701173 2.918734 9.055893 3.799487 6.690674 5.187078 7.565365 2.496439 8.083024 4.321753 8.819321 0.000000 10.934177 1.263790 11.460378 3.658045 10.888480 1.412361 6.663997 3.862344 5.832316 4.358629 6.355867 5.037738 8.087028 2.542176 8.701173 1.489989 9.055900 2.918729 6.690686 3.799499 7.565368 5.187078 8.083027 2.496442 8.819324 4.321748 10.190924 0.000000 3.658043 11.460396 1.263785 10.934165 1.412355 10.888480 3.862340 6.663993 5.037744 6.355873 4.358627 5.832311 2.542178 8.087026 2.918738 9.055906 1.489991 8.701168 5.187081 7.565371 3.799491 6.690674 4.321757 8.819335 2.496443 8.083015 2.534491 10.501361 0.000000 11.460381 3.658031 10.934177 1.263789 10.888482 1.412342 6.663999 3.862348 6.355879 5.037752 5.832313 4.358629 8.087031 2.542181 9.055903 2.918746 8.701173 1.489996 7.565381 5.187090 6.690678 3.799494 8.819337 4.321758 8.083018 2.496443 10.501362 2.534489 10.190926 0.000000 4.932863 6.856078 7.496863 8.881176 5.848952 7.524267 3.458987 4.199155 2.181877 2.765348 4.692385 4.990493 3.924639 5.170188 3.416125 5.078888 5.357731 6.544494 1.092841 2.650221 5.909166 6.383386 2.152409 3.999097 6.187972 7.046334 4.648415 6.447421 6.243428 7.677360 0.000000 6.856062 4.932883 8.881188 7.496869 7.524271 5.848961 4.199173 3.458993 2.765366 2.181885 4.990508 4.692392 5.170201 3.924643 5.078901 3.416121 6.544513 5.357728 2.650241 1.092842 6.383399 5.909174 3.999108 2.152406 7.046350 6.187974 6.447429 4.648415 7.677371 6.243432 1.958756 0.000000 7.496865 8.881160 4.932878 6.856020 5.848959 7.524232 3.458973 4.199135 4.692379 4.990488 2.181871 2.765339 3.924640 5.170166 5.357727 6.544486 3.416129 5.078866 5.909160 6.383371 1.092839 2.650203 6.187971 7.046323 2.152413 3.999070 6.243425 7.677332 4.648423 6.447397 6.854464 7.128847 0.000000 8.881171 7.496865 6.856050 4.932851 7.524255 5.848945 4.199153 3.458982 4.990501 4.692393 2.765353 2.181885 5.170187 3.924638 6.544495 5.357737 5.078884 3.416125 6.383390 5.909168 2.650221 1.092841 7.046340 6.187974 3.999086 2.152406 7.677350 6.243422 6.447413 4.648415 7.128849 6.854483 1.958727 0.000000 2.554222 9.315476 6.169474 10.877313 4.071345 9.791865 3.947454 5.970486 3.464185 4.713624 5.392495 6.268703 3.439996 7.206363 2.153438 7.391652 4.636324 8.455449 2.186997 5.041561 6.177070 7.667499 1.094636 6.434990 5.874210 8.643902 2.676885 8.821768 4.935349 9.747592 2.487586 4.446230 7.258320 8.140271 0.000000 9.315426 2.554279 10.877300 6.169506 9.791838 4.071384 5.970477 3.947453 4.713612 3.464175 6.268698 5.392491 7.206348 3.440008 7.391631 2.153445 8.455440 4.636332 5.041547 2.186987 7.667494 6.177074 6.434966 1.094635 8.643894 5.874217 8.821743 2.676917 9.747573 4.935372 4.446194 2.487551 8.140252 7.258328 6.933383 0.000000 6.169486 10.877310 2.554243 9.315419 4.071359 9.791836 3.947443 5.970471 5.392492 6.268702 3.464179 4.713614 3.440000 7.206347 4.636326 8.455446 2.153441 7.391632 6.177069 7.667492 2.186988 5.041544 5.874214 8.643899 1.094635 6.434963 4.935353 9.747570 2.676897 8.821747 7.258322 8.140279 2.487583 4.446197 6.783191 9.699658 0.000000 10.877306 6.169463 9.315445 2.554208 9.791851 4.071330 5.970480 3.947446 6.268705 5.392496 4.713621 3.464186 7.206358 3.439990 8.455446 4.636324 7.391644 2.153435 7.667499 6.177066 5.041558 2.186998 8.643904 5.874204 6.434975 1.094638 9.747577 4.935336 8.821758 2.676880 8.140266 7.258323 4.446197 2.487583 9.699670 6.783195 6.933382 0.000000 2.514805 12.747751 2.514795 12.747721 1.027484 12.465531 5.299573 8.193436 6.140099 7.588499 6.140099 7.588496 3.854847 9.638164 3.377722 10.426501 3.377720 10.426492 5.805430 8.594145 5.805430 8.594143 4.563469 9.953847 4.563469 9.953835 2.081314 11.909583 2.081311 11.909584 6.708638 8.451947 6.708642 8.451928 4.718055 10.761607 4.718066 10.761617 0.000000 12.747727 2.514769 12.747731 2.514824 12.465528 1.027481 8.193439 5.299576 7.588499 6.140099 7.588497 6.140099 9.638165 3.854848 10.426494 3.377717 10.426495 3.377723 8.594149 5.805432 8.594146 5.805435 9.953842 4.563460 9.953837 4.563472 11.909578 2.081302 11.909581 2.081316 8.451929 6.708628 8.451914 6.708639 10.761622 4.718074 10.761608 4.718055 13.493012 0.000000 C24H10N2O4 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 0 380.2677999999997 AuxInfo=1/0/N:19,20,21,22,23,24,25,26,9,10,11,12,15,17,16,18,7,8,13,14,27,29,28,30,5,6,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:40O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8;s13;s14;s13;s14;s9;s10;s11;s12;s15s19;s16s20;s17s21;s18s22;s1s5s15;s2s6s16;s3s5s17;s4s6s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4054094 0.0862387 0.0711118 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= 20100 NPrTT= 106690 LenC2= 16280 LenP2D= 51852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.16D-05 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 299 299 299 299 299 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1328.95062113068 -1328.96062080841 -0.009999677723 -1329.11321294208 -0.152592133673 -1327.31810731979 1.795105622289 -1328.07431925959 -0.756211939796 -1329.35504791993 -1.280728660345 -1329.40347302071 -0.048425100773 -1329.43113145027 -0.027658429558 -1329.43371300256 -0.002581552294 -1329.43426621739 -0.000553214831 -1329.43431551876 -0.000049301371 -1329.43432793039 -0.000012411632 -1329.43432888220 -0.000000951808 -1329.43408792475 0.000240957454 -1329.43408835730 -0.000000432555 -1329.43408813801 0.000000219291 -1329.43408897309 -0.000000835075 -1329.43408900959 -0.000000036507 -1329.43408901098 -0.000000001383 -1329.43408901179 -0.000000000812 -1329.43408901191 -0.000000000124 -1329.43408901191 0.000000000002 -1329.43408901 22 1.323184776407e+03 -8.250302841886e+03 3.020905460315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819230. IVT= 330830 IEndB= 330830 NGot= 4160749568 MDV= 2841468259 LenX= 2841468259 LenY= 2841365418 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= 51360 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335500626. 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 7.28D+03 8.19D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.41D+03 9.72D+00. 120 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.21D+01 4.80D-01. 120 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.15D-02 1.10D-02. 118 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 5.53D-06 2.22D-04. 41 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 6.05D-10 2.36D-06. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 1.24D-13 4.12D-08. 2 vectors produced by pass 7 Test12= 2.20D-14 1.00D-09 XBig12= 1.17D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 643 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 682.179 0.001 347.131 -0.002 0.008 101.851 1967.249 0.008 937.879 -0.005 0.025 162.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4870.600S 2017-05-30T21:01:15.000+02:00 -18.76991 -18.76991 -18.76991 -18.76991 -14.06667 -14.06667 -10.03903 -10.03903 -10.03901 -10.03901 -9.96830 -9.96829 -9.96813 -9.96813 -9.96599 -9.96599 -9.96454 -9.96453 -9.95740 -9.95740 -9.95739 -9.95738 -9.94891 -9.94891 -9.94890 -9.94889 -9.94848 -9.94847 -9.94847 -9.94847 -0.99113 -0.99110 -0.97359 -0.97353 -0.87700 -0.87633 -0.85891 -0.83565 -0.80756 -0.78773 -0.78727 -0.73633 -0.73591 -0.72562 -0.71344 -0.69317 -0.65496 -0.64942 -0.62511 -0.61990 -0.60612 -0.60391 -0.58902 -0.58368 -0.54525 -0.54015 -0.51785 -0.51320 -0.50528 -0.49803 -0.47740 -0.46644 -0.46091 -0.45345 -0.44235 -0.43817 -0.43609 -0.43288 -0.43096 -0.40742 -0.40636 -0.40628 -0.39999 -0.39682 -0.39526 -0.38543 -0.38001 -0.37898 -0.37581 -0.37482 -0.37340 -0.37288 -0.36559 -0.34805 -0.34689 -0.33498 -0.32214 -0.32152 -0.31751 -0.27284 -0.27105 -0.26841 -0.26815 -0.26088 -0.25960 -0.25068 -0.25068 -0.23141 -0.23131 -0.21703 -0.16428 -0.11497 -0.10698 -0.09143 -0.07424 -0.07004 -0.06576 -0.03501 -0.00730 0.01266 0.04564 0.05012 0.05122 0.06025 0.06363 0.06885 0.08324 0.09380 0.10200 0.11286 0.12193 0.12311 0.13097 0.13191 0.13938 0.13958 0.14383 0.15132 0.15170 0.15597 0.15769 0.15822 0.16777 0.17190 0.18249 0.18742 0.19761 0.19867 0.20733 0.21025 0.21236 0.21766 0.22837 0.22849 0.22928 0.23632 0.24369 0.24859 0.25740 0.25851 0.25870 0.25988 0.25994 0.26595 0.26891 0.27813 0.27855 0.28834 0.29172 0.29751 0.29981 0.30028 0.30428 0.30509 0.31284 0.31692 0.32450 0.32884 0.32910 0.33004 0.33219 0.33397 0.33618 0.33905 0.35322 0.35373 0.35805 0.35877 0.36226 0.38030 0.38295 0.38461 0.40168 0.40578 0.40616 0.40621 0.41432 0.42045 0.42179 0.42430 0.42978 0.43863 0.43921 0.44455 0.45087 0.45747 0.45963 0.46005 0.46238 0.47562 0.48187 0.50636 0.53148 0.53507 0.53516 0.54454 0.54764 0.55485 0.56973 0.57292 0.57864 0.59265 0.59344 0.59644 0.60920 0.61012 0.61191 0.62712 0.62852 0.63542 0.63706 0.64520 0.65342 0.68856 0.69391 0.71659 0.71855 0.72709 0.73485 0.74684 0.74854 0.76144 0.77062 0.77851 0.77950 0.78794 0.80923 0.80955 0.81928 0.82189 0.83589 0.84515 0.84945 0.85684 0.91408 0.91415 0.91421 0.91516 0.94212 0.95418 0.95681 0.96252 0.97372 0.97399 0.97552 0.98036 1.01452 1.01912 1.01929 1.04280 1.05168 1.05623 1.06774 1.06862 1.08702 1.09725 1.12307 1.13076 1.13869 1.16173 1.19325 1.20285 1.20299 1.22366 1.23351 1.24470 1.26440 1.30030 1.34110 1.34972 1.36403 1.36837 1.37865 1.40785 1.50343 1.50448 1.67929 1.68372 1.69580 1.70522 22.18021 22.39879 22.47059 22.47263 22.49169 22.49853 22.51740 22.52314 22.54064 22.57980 22.59360 22.60415 22.63837 22.64171 22.65808 22.69514 22.71290 22.72457 22.73683 22.74012 22.74997 22.77108 22.77225 22.80609 31.45546 31.45548 41.53056 41.53191 41.54356 41.54503 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 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 C C C C C H H H H H H H H H H -0.227487 -0.227483 -0.227480 -0.227485 -0.388132 -0.388128 -0.070512 -0.070509 0.312690 0.312720 0.312715 0.312723 0.227953 0.227952 0.145889 0.145904 0.145885 0.145876 -0.421701 -0.421709 -0.421698 -0.421707 -0.444420 -0.444424 -0.444424 -0.444421 0.044282 0.044278 0.044281 0.044284 0.244032 0.244033 0.244031 0.244031 0.283578 0.283575 0.283576 0.283577 0.356927 0.356927 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 26 27 28 29 30 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 C C C C C -0.227487 -0.227483 -0.227480 -0.227485 -0.031205 -0.031201 -0.070512 -0.070509 0.312690 0.312720 0.312715 0.312723 0.227953 0.227952 0.145889 0.145904 0.145885 0.145876 -0.177669 -0.177676 -0.177667 -0.177675 -0.160842 -0.160848 -0.160848 -0.160844 0.044282 0.044278 0.044281 0.044284 0.00000 1.01460836e-05 4.02375699e-05 4.98303150e-05 6.82178543e+02 1.06504220e-03 3.47130993e+02 -1.95476670e-03 8.36214521e-03 1.01851450e+02 -0.0008 -0.0004 0.0003 2.1949 4.7867 13.0334 31.5066 38.5970 76.0430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5066 38.5970 76.0253 91.4244 93.3430 135.1518 155.4512 157.2697 193.6254 200.3264 219.3829 223.4966 240.8330 268.0565 312.6047 329.2382 344.8862 348.0252 372.7370 378.2326 417.4291 423.6724 443.5434 451.3996 457.9916 462.6981 473.6277 495.0151 528.0207 530.8466 558.4221 560.4352 593.6617 626.8611 633.1371 642.0595 642.7975 647.2477 667.5832 706.6839 708.4040 717.2207 717.9739 733.2708 747.0384 747.2453 787.9899 789.1028 800.5180 802.9131 812.2048 813.1735 846.7679 874.5466 878.7867 878.8953 905.6656 927.4440 941.5424 997.5856 999.4285 1003.9944 1004.2460 1023.9369 1055.0512 1099.0637 1116.2330 1139.8600 1174.1304 1175.6925 1181.2280 1185.4181 1201.9309 1207.0033 1263.4115 1279.4645 1283.5356 1312.9263 1316.2655 1320.2116 1353.8369 1359.0429 1362.6466 1365.7524 1367.1484 1397.6877 1402.2365 1415.0167 1426.6471 1444.3796 1452.1479 1479.9490 1523.5306 1529.8868 1565.0130 1566.3485 1579.2194 1591.4037 1592.4349 1603.1061 1619.9215 1621.0547 1628.5200 1630.5463 3151.9706 3151.9980 3156.7189 3156.7886 3169.5383 3169.8512 3176.8534 3177.5113 3494.5555 3494.6742 8.1617 8.9083 9.0251 6.4286 6.1583 9.8862 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