Gaussian 09 GINC-KIMIK2022 CBGUSER 000241807 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.21429999999975 0 1 AuxInfo=1/0/N:22,18,19,14,15,23,24,7,12,13,20,8,9,16,17,10,11,21,25,5,6,1,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,25.1/rA:41O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s8;s9;s10;s11;s5s12;s6s13;s14s16;s15s17;s1s5;s2s6;s20;s21;s23;s3s4s24;s7;s7;s12;s13;s14;s15;s18;s19;s5;s6;s22;s22;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24965.inp" -scrdir="/scratch/" chk=000241807.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 21 22 22 22 23 23 24 24 20 21 25 41 25 16 20 34 17 21 35 8 9 26 27 10 12 11 13 11 14 15 16 28 17 29 18 30 19 31 18 19 32 33 22 23 36 37 38 24 39 25 40 1.2132 1.2159 1.3732 0.9974 1.2092 1.4313 1.4155 1.0221 1.4359 1.406 1.0231 1.5112 1.5107 1.1079 1.1079 1.4308 1.3813 1.431 1.382 1.4651 1.3874 1.3874 1.4137 1.0946 1.4126 1.0943 1.402 1.0882 1.4025 1.0882 1.409 1.4076 1.0864 1.0869 1.5042 1.5023 1.0979 1.1041 1.0979 1.3351 1.0949 1.4825 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 16 16 20 17 17 21 8 8 8 9 9 26 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 9 9 17 10 10 18 11 11 19 5 5 12 6 6 13 14 14 16 15 15 17 1 1 5 2 2 6 20 20 20 36 36 37 21 21 24 23 23 25 3 3 4 3 5 5 5 6 6 6 7 7 7 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 22 22 22 23 23 23 24 24 24 25 25 25 41 20 34 34 21 35 35 9 26 27 26 27 27 10 12 12 11 13 13 11 14 14 10 15 15 16 28 28 17 29 29 18 30 30 19 31 31 12 18 18 13 19 19 16 32 32 17 33 33 5 22 22 6 23 23 36 37 38 37 38 38 24 39 39 25 40 40 4 24 24 112.6062 126.3818 115.3823 118.2358 126.0179 115.1787 118.8033 103.0257 111.9277 111.9276 111.9803 111.9803 106.1547 110.148 128.4246 121.4274 110.1523 128.4578 121.3899 108.3349 120.1633 131.5018 108.3391 120.196 131.4649 117.854 121.3702 120.7758 117.7773 121.2593 120.9633 119.0778 120.8977 120.0244 119.0586 120.919 120.0224 121.8225 117.0408 121.1367 121.8986 116.7879 121.3135 120.3408 118.9577 120.7014 120.2647 118.9122 120.8231 122.7642 123.7401 113.4958 123.4163 123.144 113.4398 112.6456 109.5969 112.6401 106.7171 108.1893 106.7163 119.94 118.2018 121.8581 120.8226 123.0805 116.0969 120.3415 109.5359 130.1226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 20 20 34 34 16 16 34 34 21 21 35 35 17 17 35 35 9 9 26 26 27 27 8 8 26 26 27 27 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 5 5 12 12 6 6 13 13 1 1 1 5 5 5 2 2 6 6 21 21 39 39 23 23 40 40 3 3 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 4 24 12 18 12 18 1 22 1 22 13 19 13 19 2 23 2 23 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 16 28 16 28 10 15 10 15 17 29 17 29 9 15 9 15 18 30 18 30 19 31 19 31 5 18 5 18 6 19 6 19 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 33 36 37 38 36 37 38 24 39 24 39 25 40 25 40 3 4 3 4 0.0007 179.9986 0.0183 -179.9827 -179.9835 0.0155 -0.0032 179.9976 179.9986 -0.0006 0.0019 -179.9982 -179.9969 0.003 -0.0016 -179.9982 179.9973 0.0006 -0.0003 179.9999 -120.4819 59.5183 120.4812 -59.5187 0.0003 -179.9998 120.4458 -59.5543 -120.4451 59.5548 0.0002 -179.9995 -179.9999 0.0004 179.9999 0.0012 0.0 -179.9986 -0.0002 179.9999 179.9999 0.0 -179.9999 0.0002 0.0 -179.9999 0.0 179.9999 179.9997 -0.0004 -0.0003 179.9995 -179.9999 -0.0001 0.0 180.0 -179.9999 0.0001 179.9984 -0.0005 -0.0029 179.9982 179.9998 -0.0001 -0.0002 179.9999 -0.0001 179.9994 -179.9999 -0.0004 0.0 180.0 180.0 -0.0001 -179.9984 0.0021 0.0005 -179.999 -179.9998 0.0002 0.0001 -179.9999 118.6748 0.0306 -118.6091 -61.326 -179.9702 61.3901 -0.0196 179.9789 179.9771 -0.0244 179.9996 0.0 0.0012 -179.9984 179.9961 -0.0063 -0.0042 179.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 223 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 86478 LenC2= 12094 LenP2D= 37995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.32D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00711 0.00736 0.00897 0.00998 0.01026 0.01179 0.01217 0.01278 0.01321 0.01345 0.01383 0.01416 0.01486 0.01519 0.01579 0.01612 0.01708 0.01727 0.01766 0.01829 0.01837 0.01985 0.01992 0.01997 0.02017 0.02022 0.02046 0.02138 0.02139 0.02162 0.02165 0.02170 0.02175 0.02948 0.04861 0.07079 0.07099 0.07478 0.08546 0.09326 0.13213 0.15269 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16025 0.16072 0.20382 0.22043 0.22194 0.22433 0.22436 0.23040 0.23156 0.23468 0.23624 0.23979 0.24627 0.24683 0.24895 0.25000 0.25000 0.25000 0.25000 0.25464 0.28820 0.30145 0.30516 0.31251 0.31867 0.32819 0.32830 0.33260 0.33571 0.33866 0.33920 0.34046 0.34198 0.34258 0.34639 0.35023 0.35087 0.35197 0.35392 0.35536 0.36240 0.36671 0.38655 0.40819 0.41047 0.41683 0.42126 0.42900 0.43419 0.43886 0.43995 0.44261 0.44454 0.44672 0.46397 0.46843 0.47873 0.48081 0.48277 0.49526 0.54078 0.58990 0.82852 0.97277 0.99993 RFO step: Lambda=-2.57211201D-06. 1 2 3 0.00262488 0.00000373 0.00000000 0.00000196 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.39166 2.40176 2.65188 1.88139 2.37515 2.69146 2.64427 1.93350 2.68441 2.64448 1.93400 2.88065 2.88027 2.09251 2.09251 2.70001 2.65033 2.70163 2.64844 2.77756 2.67058 2.67212 2.69153 2.06254 2.69359 2.06290 2.66015 2.06995 2.65884 2.06961 2.69430 2.69505 2.07498 2.07486 2.89154 2.82057 2.08991 2.07687 2.08991 2.57415 2.07797 2.79462 2.06849 1.90476 2.25383 2.00880 2.02055 2.24811 2.01060 2.02448 1.79832 1.95307 1.95307 1.95305 1.95306 1.85594 1.91626 2.24237 2.12455 1.91575 2.24309 2.12434 1.89728 2.09056 2.29535 1.89717 2.09114 2.29487 2.06346 2.13639 2.08334 2.06234 2.13701 2.08383 2.07716 2.11529 2.09074 2.07741 2.11481 2.09096 2.14384 2.04084 2.09851 2.14201 2.04064 2.10054 2.11214 2.08732 2.08372 2.11059 2.08811 2.08449 2.15915 2.14165 1.98239 2.16604 2.14693 1.97022 1.94295 1.89372 1.94288 1.89786 1.88770 1.89783 2.11551 2.09423 2.07344 2.10851 2.10503 2.06965 2.13253 1.93389 2.21677 0.00005 3.14153 -0.00004 3.14155 3.14158 -0.00001 0.00000 -3.14146 3.14157 0.00011 0.00007 -3.14153 -3.14151 0.00007 0.00001 3.14158 -3.14159 -0.00001 0.00000 -3.14159 -2.10105 1.04054 2.10106 -1.04053 0.00000 3.14159 2.10107 -1.04052 -2.10107 1.04052 0.00000 3.14159 3.14159 -0.00001 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00001 0.00000 -3.14159 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14158 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 2.08852 0.00070 -2.08703 -1.05321 -3.14102 1.05443 0.00004 -3.14154 -3.14154 0.00007 -3.14157 0.00000 0.00000 3.14158 -3.14152 -0.00005 0.00009 3.14156 -0.00024 0.00009 -0.00029 -0.00001 -0.00007 0.00001 -0.00023 -0.00001 0.00027 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00015 -0.00007 0.00012 -0.00003 0.00001 -0.00003 -0.00009 -0.00008 0.00007 0.00013 -0.00005 0.00007 0.00003 0.00006 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00006 -0.00002 0.00001 0.00007 0.00001 0.00009 0.00001 0.00010 -0.00004 0.00011 -0.00045 0.00014 0.00031 0.00024 -0.00018 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00006 0.00002 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00033 0.00018 0.00015 0.00025 -0.00023 -0.00003 -0.00010 0.00003 0.00007 0.00001 -0.00001 0.00000 -0.00029 0.00010 0.00020 0.00015 -0.00006 -0.00009 0.00012 -0.00004 0.00012 -0.00006 -0.00009 -0.00006 0.00005 -0.00003 -0.00002 0.00003 -0.00004 0.00002 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00061 -0.00008 0.00046 -0.00034 0.00019 0.00073 0.00001 -0.00002 -0.00006 -0.00008 -0.00003 -0.00001 -0.00001 0.00001 -0.00024 0.00026 -0.00026 0.00025 -0.00029 0.00012 -0.00095 0.00000 -0.00020 0.00024 -0.00064 -0.00002 0.00067 -0.00001 0.00002 -0.00010 -0.00009 0.00002 0.00002 0.00031 -0.00028 0.00023 -0.00021 0.00005 -0.00022 -0.00034 -0.00018 0.00017 0.00029 -0.00014 0.00012 -0.00001 0.00007 -0.00001 -0.00013 -0.00005 -0.00014 -0.00014 -0.00042 -0.00042 -0.00006 0.00013 -0.00006 0.00011 0.00002 -0.00011 -0.00008 0.00049 -0.00191 0.00028 0.00163 0.00083 -0.00083 0.00000 0.00006 0.00003 0.00003 0.00001 0.00001 -0.00013 0.00007 0.00014 -0.00020 -0.00002 0.00003 -0.00002 -0.00015 0.00023 -0.00009 0.00004 0.00004 -0.00008 -0.00016 0.00025 -0.00008 -0.00001 0.00003 -0.00002 0.00001 -0.00032 0.00031 0.00004 -0.00033 0.00029 -0.00107 0.00050 0.00057 0.00099 -0.00092 -0.00006 -0.00044 0.00019 0.00025 0.00001 0.00007 -0.00008 -0.00098 -0.00004 0.00102 0.00037 -0.00042 0.00004 0.00103 -0.00064 0.00101 -0.00059 -0.00029 -0.00059 0.00030 -0.00010 -0.00020 -0.00001 -0.00033 0.00034 -0.00030 0.00051 -0.00021 -0.00023 0.00025 -0.00001 -0.00001 -0.00002 -0.00002 0.00014 -0.00013 0.00016 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 -0.00006 -0.00006 0.00006 0.00006 0.00000 0.00000 0.00007 0.00007 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00060 -0.00008 0.00044 -0.00032 0.00019 0.00071 0.00001 -0.00002 -0.00005 -0.00008 -0.00003 -0.00001 -0.00001 0.00001 -0.00024 0.00027 -0.00026 0.00025 2.39137 2.40189 2.65094 1.88138 2.37495 2.69170 2.64364 1.93348 2.68507 2.64447 1.93402 2.88055 2.88017 2.09253 2.09253 2.70032 2.65005 2.70186 2.64823 2.77761 2.67036 2.67178 2.69135 2.06271 2.69388 2.06276 2.66027 2.06994 2.65891 2.06959 2.69417 2.69500 2.07484 2.07472 2.89112 2.82016 2.08985 2.07700 2.08986 2.57426 2.07799 2.79451 2.06841 1.90524 2.25192 2.00908 2.02218 2.24894 2.00977 2.02448 1.79838 1.95310 1.95310 1.95306 1.95306 1.85581 1.91632 2.24251 2.12435 1.91573 2.24313 2.12433 1.89713 2.09079 2.29526 1.89721 2.09118 2.29479 2.06329 2.13663 2.08326 2.06233 2.13704 2.08381 2.07716 2.11497 2.09105 2.07745 2.11448 2.09125 2.14277 2.04135 2.09907 2.14299 2.03971 2.10048 2.11170 2.08752 2.08397 2.11060 2.08818 2.08441 2.15816 2.14161 1.98341 2.16641 2.14651 1.97026 1.94398 1.89309 1.94389 1.89727 1.88741 1.89723 2.11581 2.09413 2.07324 2.10849 2.10470 2.07000 2.13223 1.93440 2.21655 -0.00018 -3.14141 -0.00004 3.14155 3.14156 -0.00003 0.00015 -3.14159 -3.14146 -0.00001 0.00007 -3.14153 -3.14151 0.00007 -0.00002 -3.14157 3.14156 0.00002 0.00001 -3.14159 -2.10111 1.04048 2.10113 -1.04046 0.00000 3.14159 2.10114 -1.04045 -2.10115 1.04044 -0.00001 3.14159 3.14158 -0.00001 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14158 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00001 -3.14158 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 -0.00001 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 2.08792 0.00062 -2.08659 -1.05353 -3.14083 1.05515 0.00004 -3.14156 3.14159 -0.00001 3.14158 -0.00001 -0.00001 3.14159 3.14142 0.00022 -0.00017 -3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000454 0.000081 0.009782 0.002625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.518541e-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 R39 R40 R41 R42 R43 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 21 22 22 22 23 23 24 24 20 21 25 41 25 16 20 34 17 21 35 8 9 26 27 10 12 11 13 11 14 15 16 28 17 29 18 30 19 31 18 19 32 33 22 23 36 37 38 24 39 25 40 1.2656 1.271 1.4033 0.9956 1.2569 1.4243 1.3993 1.0232 1.4205 1.3994 1.0234 1.5244 1.5242 1.1073 1.1073 1.4288 1.4025 1.4296 1.4015 1.4698 1.4132 1.414 1.4243 1.0914 1.4254 1.0916 1.4077 1.0954 1.407 1.0952 1.4258 1.4262 1.098 1.098 1.5301 1.4926 1.1059 1.099 1.1059 1.3622 1.0996 1.4789 1.0946 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 25 16 16 20 17 17 21 8 8 8 9 9 26 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 9 9 17 10 10 18 11 11 19 5 5 12 6 6 13 14 14 16 15 15 17 1 1 5 2 2 6 20 20 20 36 36 37 21 21 24 23 23 25 3 3 4 3 5 5 5 6 6 6 7 7 7 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 22 22 22 23 23 23 24 24 24 25 25 25 41 20 34 34 21 35 35 9 26 27 26 27 27 10 12 12 11 13 13 11 14 14 10 15 15 16 28 28 17 29 29 18 30 30 19 31 31 12 18 18 13 19 19 16 32 32 17 33 33 5 22 22 6 23 23 36 37 38 37 38 38 24 39 39 25 40 40 4 24 24 109.1347 129.135 115.096 115.769 128.8072 115.1989 115.9939 103.036 111.9029 111.9028 111.9016 111.9019 106.3376 109.7935 128.4784 121.728 109.7643 128.5198 121.7158 108.7062 119.7802 131.5136 108.6999 119.8137 131.4864 118.2274 122.406 119.3666 118.1636 122.4419 119.3945 119.0123 121.1971 119.7907 119.027 121.1697 119.8033 122.8327 116.9318 120.2355 122.7279 116.9199 120.3522 121.0166 119.5948 119.3886 120.9276 119.64 119.4324 123.7099 122.7073 113.5828 124.1048 123.0099 112.8853 111.3226 108.5024 111.3186 108.7392 108.1571 108.7374 121.2099 119.9906 118.7995 120.8085 120.6091 118.5824 122.185 110.8036 127.0114 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 41 41 20 20 34 34 16 16 34 34 21 21 35 35 17 17 35 35 9 9 26 26 27 27 8 8 26 26 27 27 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 5 5 12 12 6 6 13 13 1 1 1 5 5 5 2 2 6 6 21 21 39 39 23 23 40 3 3 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 25 25 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 4 24 12 18 12 18 1 22 1 22 13 19 13 19 2 23 2 23 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 16 28 16 28 10 15 10 15 17 29 17 29 9 15 9 15 18 30 18 30 19 31 19 31 5 18 5 18 6 19 6 19 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 33 36 37 38 36 37 38 24 39 24 39 25 40 25 40 3 4 3 0.003 -180.0035 -0.0021 179.9978 179.9995 -0.0007 0.0002 -179.9922 -180.0013 0.0062 0.0042 -179.9962 -179.9955 0.0041 0.0003 -180.0005 180.0 -0.0007 0.0002 -179.9996 -120.3814 59.6187 120.3821 -59.6178 -0.0001 180.0 120.3824 -59.6176 -120.3826 59.6175 -0.0002 179.9998 179.9996 -0.0004 180.0 0.0002 0.0001 180.0003 0.0 179.9996 179.9999 -0.0005 -179.9999 0.0003 0.0002 -179.9996 0.0002 -179.9994 -179.9998 0.0006 0.0003 -179.9997 -179.9997 0.0003 0.0004 -179.9994 179.9999 0.0001 -179.9999 0.0002 -0.0001 -180.0 179.9997 0.0001 -0.0005 -180.0 0.0001 -180.0 -180.0 -0.0001 -0.0001 179.9999 179.9997 -0.0003 179.9998 -0.0001 -0.0003 179.9998 -179.9998 0.0002 -0.0002 179.9998 119.6631 0.0402 -119.578 -60.3443 -179.9672 60.4146 0.0022 -179.9967 180.0029 0.004 180.001 0.0003 0.0 179.9992 180.0043 -0.0026 0.005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:22,18,19,14,15,23,24,7,12,13,20,8,9,16,17,10,11,21,25,5,6,1,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,25.1/rA:41O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s8;s9;s10;s11;s5s12;s6s13;s14s16;s15s17;s1s5;s2s6;s20;s21;s23;s3s4s24;s7;s7;s12;s13;s14;s15;s18;s19;s5;s6;s22;s22;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.822620 0.000000 14.706170 4.974803 0.000000 14.912703 5.163985 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0.000000 9.012561 4.404356 8.441148 7.353834 8.105126 2.426161 4.315898 4.734332 2.807541 3.855187 2.431015 6.107159 2.473881 4.726755 1.406995 6.682784 1.426160 6.091382 0.000000 1.265614 10.745715 15.816175 15.645955 1.399290 10.593383 5.629813 4.477624 6.847107 5.284587 6.667429 3.081672 8.188188 5.002188 7.913404 2.549947 9.228425 3.778156 9.098358 0.000000 10.746094 1.270959 4.855829 4.429198 10.586114 1.399398 5.617153 6.834654 4.465218 6.656268 5.274066 8.176378 3.070089 7.902501 4.994823 9.217465 2.543193 9.086938 3.773874 11.231935 0.000000 2.456815 12.275654 17.346303 17.160044 2.452049 12.085632 7.156784 5.965780 8.346924 6.659225 8.083084 4.583555 9.700571 6.180109 9.270670 3.841329 10.707964 4.836212 10.506698 1.530139 12.751691 0.000000 12.238290 2.431062 3.648900 2.937835 12.039699 2.410533 7.106063 8.295721 5.914527 8.033112 6.609866 9.650217 4.533189 9.221507 6.135080 10.658289 3.794472 10.456822 4.794215 12.713277 1.492582 14.230136 0.000000 13.019662 2.892531 2.372854 2.450417 13.014980 3.680431 7.962140 9.261099 6.918491 9.142090 7.761099 10.570247 5.517014 10.388864 7.405501 11.665288 4.996933 11.572785 6.099340 13.591225 2.488053 15.118866 1.362181 0.000000 14.489471 4.370546 1.403316 1.256874 14.435356 4.877849 9.413459 10.681590 8.318804 10.488827 9.075573 12.007912 6.921102 11.691101 8.590653 13.071205 6.264928 12.916371 7.228943 15.043027 3.854271 16.568727 2.471038 1.478850 0.000000 5.155865 5.142593 10.162358 10.151956 5.433990 5.430350 1.107306 2.192981 2.192787 3.181578 3.181736 3.002772 3.002444 4.446691 4.447921 4.316148 4.316368 4.888335 4.890187 5.771211 5.758830 7.285814 7.236441 7.990870 9.452041 0.000000 5.155879 5.142652 10.162424 10.151961 5.433983 5.430351 1.107306 2.192980 2.192790 3.181581 3.181740 3.002765 3.002447 4.446695 4.447922 4.316143 4.316371 4.888336 4.890187 5.771212 5.758853 7.285855 7.236454 7.990910 9.452066 1.772587 0.000000 2.201294 7.996744 13.057329 12.987653 2.742769 8.049953 2.948474 2.190650 4.329235 3.473707 4.544860 1.091447 5.576356 3.959667 5.934942 2.178202 6.754449 3.454626 6.895146 2.787057 8.558891 4.309449 10.049872 10.864183 12.327558 3.064629 3.064616 0.000000 8.010676 2.188841 7.259169 7.183298 8.054853 2.740070 2.948828 4.329511 2.190272 4.545105 3.474027 5.577325 1.091637 5.934505 3.961048 6.755454 2.179640 6.894606 3.457233 8.571959 2.773904 10.100840 4.259558 5.022332 6.483927 3.065239 3.065245 5.843645 0.000000 6.444738 8.292750 12.911972 11.946771 4.599847 6.892742 4.607299 3.460774 4.290416 2.191042 2.959316 3.963744 5.430453 1.095371 3.193424 3.455077 5.545580 2.171084 4.593867 5.933945 8.082923 6.998179 9.303272 10.541026 11.768140 5.320008 5.320016 5.054875 6.425520 0.000000 8.298166 6.444367 10.605380 9.423797 6.897383 4.596139 4.607671 4.289571 3.462164 2.959089 2.191341 5.430443 3.964789 3.193068 1.095190 5.547008 3.454069 4.594222 2.170444 8.091701 5.928169 9.349342 6.956633 8.268989 9.373747 5.320505 5.320502 6.425041 5.056092 2.691183 0.000000 4.893981 10.028298 14.904889 14.154823 2.628400 9.003006 5.411393 3.903552 5.770084 3.426975 4.781409 3.460673 7.119711 2.171171 5.477318 2.185173 7.594465 1.098032 6.875658 4.023692 10.051330 4.770706 11.387028 12.539328 13.855130 5.970444 5.970445 4.352994 7.946907 2.494187 5.155117 0.000000 10.037658 4.900609 8.349124 6.987800 9.008505 2.627226 5.412832 5.770255 3.905429 4.781715 3.427579 7.120807 3.463266 5.477164 2.170982 7.596435 2.185955 6.876175 1.097968 10.062432 4.023003 11.436287 4.736245 6.093338 7.049666 5.972230 5.972230 7.947476 4.355397 5.155323 2.494331 7.563575 0.000000 3.222149 11.011235 16.047223 15.575599 1.023162 10.409770 5.954951 4.502363 6.811258 4.737803 6.207572 3.380520 8.212517 3.933339 7.215591 2.076420 8.992777 2.527585 8.547474 2.061484 11.271798 2.502912 12.699721 13.729326 15.125928 6.308974 6.308966 3.747155 8.831874 4.611148 7.121626 2.274778 9.378758 0.000000 11.019699 3.232092 6.075387 4.831021 10.412057 1.023429 5.952455 6.808002 4.499643 6.204552 4.734783 8.210259 3.378877 7.212413 3.930653 8.991268 2.074430 8.544697 2.525705 11.280786 2.064245 12.747434 2.470683 3.832162 4.788181 6.306961 6.306941 8.828878 3.745408 7.119431 4.609505 9.375841 2.274257 10.941959 0.000000 3.182081 12.712181 17.776592 17.519972 2.758463 12.419586 7.600928 6.347367 8.716268 6.917172 8.356158 5.014089 10.083214 6.315887 9.480827 4.131210 11.030340 4.949882 10.751351 2.189764 13.137983 1.105932 14.603969 15.527822 16.965095 7.871608 7.667404 4.858456 10.534955 7.051757 9.485234 4.740466 11.643809 2.556069 13.042793 0.000000 2.562883 12.682617 17.729485 17.676663 3.369185 12.678075 7.632989 6.586300 8.929048 7.433149 8.811389 5.183821 10.238702 7.092696 10.061791 4.674159 11.331768 5.795743 11.242335 2.148614 13.249768 1.099033 14.739049 15.557163 17.022412 7.668867 7.668771 4.695698 10.538601 7.966762 10.220842 5.820295 12.210755 3.571648 13.393870 1.792182 0.000000 3.181592 12.711942 17.776316 17.519882 2.758913 12.419586 7.600780 6.347385 8.716247 6.917405 8.356329 5.014076 10.083143 6.316352 9.481096 4.131522 11.030376 4.950441 10.751540 2.189715 13.137860 1.105934 14.603864 15.527623 16.964921 7.667030 7.871492 4.858212 10.534769 7.052336 9.485635 4.741266 11.644057 2.556972 13.042873 1.791218 1.792164 0.000000 12.803860 3.398716 4.031803 2.625279 12.418229 2.608287 7.658869 8.721137 6.341330 8.284616 6.823213 10.107369 5.027097 9.369065 6.128960 11.011217 4.018697 10.670753 4.729575 13.188305 2.253388 14.686508 1.099616 2.123178 2.667016 7.866201 7.866182 10.603249 4.965013 9.321755 6.816961 11.539024 4.420559 13.010909 2.210960 15.020858 15.259415 15.020847 0.000000 12.652327 2.601472 2.525398 3.387240 12.840990 4.079730 7.722330 9.111871 6.853436 9.163079 7.858551 10.357768 5.472871 10.476376 7.697915 11.536809 5.235232 11.578745 6.485403 13.311875 2.713638 14.841781 2.138245 1.094597 2.221267 7.663752 7.663822 10.544901 4.786613 10.739315 8.641791 12.588536 6.650219 13.612686 4.468521 15.286921 15.209424 15.286630 3.103306 0.000000 16.147948 6.027872 0.995587 2.402298 16.236771 6.824549 11.154928 12.485524 10.153457 12.376441 10.984587 13.777933 8.752055 13.608817 10.547623 14.895976 8.193107 14.807107 9.193222 16.773400 5.720173 18.303235 4.414264 3.237430 1.968861 11.124073 11.124137 14.021908 8.206155 13.717132 11.341522 15.765677 9.014208 16.962785 6.756260 18.724246 18.700524 18.723987 4.611339 3.510867 0.000000 0.8407421 0.0558176 0.0523772 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 86478 LenC2= 11993 LenP2D= 37681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.51D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1142.10057182542 -1142.24828038978 -0.147708564362 -1142.37732999533 -0.129049605552 -1141.73631418596 0.641015809373 -1142.56245686556 -0.826142679598 -1142.61013685330 -0.047679987741 -1142.61359476983 -0.003457916537 -1142.61393970506 -0.000344935231 -1142.61398962355 -0.000049918484 -1142.61399969441 -0.000010070861 -1142.61402396189 -0.000024267477 -1142.61402350921 0.000000452677 -1142.61402431499 -0.000000805778 -1142.61402438187 -0.000000066887 -1142.61402441505 -0.000000033180 -1142.61402441664 -0.000000001590 -1142.61402441677 -0.000000000130 -1142.61402441684 -0.000000000067 -1142.61402441685 -0.000000000010 -1142.61402442 19 1.138302021132e+03 -6.412199728919e+03 2.258831672235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33292914e+00 -1.69143133e+00 -1.42356398e-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 35 36 37 38 39 40 41 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039408675 0.062422905 0.000040280 -0.024937059 0.070412886 0.000067530 0.009817162 0.032276188 0.000014586 0.026682757 -0.068749240 -0.000038965 0.004245049 0.004134951 0.000002027 -0.007538481 0.001037187 0.000004733 0.000533373 0.006046221 0.000005340 0.009107775 -0.008515794 -0.000008726 -0.009442468 -0.005923585 -0.000005727 0.013376779 0.013385307 0.000012179 -0.010643753 0.016121493 0.000015559 -0.003384431 0.012688555 0.000011729 0.004461394 0.012440686 0.000011343 -0.007325340 -0.010915570 -0.000009413 0.005898842 -0.012719778 -0.000011948 -0.019319749 0.005870914 0.000007530 0.024350560 0.001135402 0.000001070 0.003320814 -0.004629112 -0.000003134 -0.005134658 -0.005173556 -0.000004916 -0.029378520 -0.064551368 -0.000045165 0.027468196 -0.067488697 -0.000068887 -0.016300516 0.009411558 0.000006378 -0.025634018 -0.018268565 -0.000007283 0.020205256 0.018838243 0.000009074 -0.027371775 0.043452585 0.000029128 0.000054373 0.000029973 -0.000217324 0.000053796 0.000029409 0.000217790 -0.000843380 -0.004213594 -0.000003544 0.000205085 -0.004114907 -0.000004060 0.000221977 -0.005168591 -0.000004755 -0.001290420 -0.004836866 -0.000004730 -0.006791644 -0.003415476 -0.000002993 0.005683829 -0.004461263 -0.000004222 -0.001714407 0.001634754 -0.000001287 0.001876723 0.001835730 0.000001922 -0.000525359 -0.004383705 -0.003836000 0.003180787 -0.001004262 0.000000212 -0.000525780 -0.004381365 0.003832966 0.004499624 -0.001050765 -0.000003221 -0.002224923 -0.005754065 -0.000003464 -0.004326143 -0.003484824 -0.000001611 0.070412886 0.017111652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1142.63243672243 -1142.63250034316 -0.000063620731 -1142.63247782871 0.000022514457 -1142.63250348100 -0.000025652289 -1142.63259309158 -0.000089610585 -1142.63259301741 0.000000074171 -1142.63259335033 -0.000000332918 -1142.63259345059 -0.000000100258 -1142.63259350169 -0.000000051106 -1142.63259350342 -0.000000001727 -1142.63259350370 -0.000000000278 -1142.63259350374 -0.000000000046 -1142.63259350373 0.000000000017 -1142.63259350 13 1.137200228320e+03 -6.370315902275e+03 2.238395131487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817271 -18.772122 -18.747630 -18.744874 -14.061293 -14.050811 -10.046028 -10.020166 -10.015370 -9.964697 -9.961868 -9.944272 -9.938664 -9.920692 -9.919011 -9.917791 -9.917441 -9.917431 -9.917075 -9.915788 -9.914363 -9.911697 -9.910594 -9.907119 -9.903800 -1.021062 -0.961266 -0.957861 -0.940838 -0.878219 -0.870826 -0.812751 -0.774235 -0.750149 -0.734523 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85920 0.97345 0.86409 1.25948 1.10346 1.01441 0.38488 0.27878 0.38755 1.13252 0.85918 0.97330 0.86323 1.29113 1.05483 1.03029 0.42868 0.24135 0.38779 1.13239 0.85935 0.95618 0.89288 1.02006 1.15692 1.26168 0.23228 0.38859 0.51783 1.13255 0.85916 0.97769 0.85294 1.26400 1.08377 1.02336 0.41598 0.26005 0.38001 1.15915 0.83111 0.82416 0.74952 0.97106 0.98311 1.16359 0.15326 0.12867 0.48670 1.15917 0.83106 0.82577 0.76283 0.97792 0.98814 1.14454 0.15764 0.15350 0.48031 1.17420 0.81413 0.72000 0.69539 0.85634 0.91347 0.93487 0.18725 0.15538 0.24847 1.17439 0.81369 0.75260 0.45099 0.92241 0.90459 0.75416 -0.11044 -0.18668 0.21644 1.17439 0.81368 0.75232 0.45104 0.92898 0.89819 0.75547 -0.13573 -0.16773 0.21740 1.17432 0.81373 0.75121 0.45960 0.91053 0.91906 0.78944 -0.06673 -0.17440 0.22217 1.17434 0.81372 0.75261 0.46367 0.91027 0.92314 0.78035 -0.06615 -0.17320 0.21994 1.17429 0.81392 0.74219 0.62125 0.90680 0.96069 0.77564 0.11359 0.23416 0.23136 1.17430 0.81391 0.74307 0.62654 0.92318 0.94718 0.77067 0.10966 0.23072 0.22888 1.17435 0.81403 0.74834 0.54930 0.91334 0.94128 0.76615 0.06749 0.17130 0.24198 1.17435 0.81403 0.74822 0.55018 0.91507 0.93949 0.76729 0.08920 0.14798 0.24135 1.17439 0.81407 0.76514 0.30592 0.81852 0.94167 0.80706 -0.12268 -0.22794 0.20139 1.17438 0.81408 0.76438 0.30543 0.80505 0.95400 0.81324 -0.10471 -0.24673 0.20332 1.17433 0.81410 0.74481 0.56314 0.92891 0.90032 0.79816 0.19813 0.09323 0.27047 1.17434 0.81408 0.74547 0.56557 0.92714 0.90496 0.79361 0.18345 0.11286 0.26711 1.17458 0.81419 0.79346 0.24798 0.90914 0.82848 0.73049 0.04969 0.07651 0.16435 1.17450 0.81414 0.79044 0.21610 0.90229 0.83855 0.75907 0.07129 0.03822 0.16465 1.17419 0.81430 0.72473 0.72641 0.86095 0.95335 0.92468 0.14742 0.27256 0.20161 1.17445 0.81397 0.76268 0.55519 0.90883 0.95388 0.72747 0.05149 0.11395 0.23952 1.17441 0.81407 0.76331 0.52324 0.88628 0.97582 0.74091 0.00930 0.11390 0.21292 1.17465 0.81399 0.80844 0.23179 0.90176 0.80919 0.72852 0.12502 0.06140 0.17683 0.50438 0.24142 0.50438 0.24142 0.50476 0.17369 0.50430 0.17334 0.51623 0.24509 0.51602 0.24384 0.51560 0.26629 0.51541 0.26219 0.49820 0.19149 0.49703 0.19208 0.50512 0.25817 0.50490 0.22489 0.50511 0.25812 0.50889 0.24688 0.50268 0.20673 0.47307 0.14557 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.257824 -0.262319 -0.418144 -0.249495 -0.450334 -0.480892 -0.699499 0.307856 0.311997 0.201062 0.201315 -0.573896 -0.568113 -0.387567 -0.387177 0.522449 0.517554 -0.485607 -0.488597 0.211135 0.230757 -0.800196 -0.301430 -0.214166 0.168401 0.254198 0.254198 0.321548 0.322362 0.238681 0.240146 0.218116 0.222407 0.310311 0.310890 0.236713 0.270215 0.236771 0.244222 0.290596 0.381357 0.00000 -1.37349222e+00 -2.03006611e+00 -1.60686795e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4911 -5.1599 -0.0041 6.2300 -104.5674 -144.7322 -149.3897 17.5187 0.0117 0.0022 28.3291 -11.8358 -16.4933 17.5187 0.0117 0.0022 -262.6926 -76.1003 -0.0742 24.1371 -40.4975 -0.0162 12.0201 7.1600 -0.1084 0.0124 -16905.7444 -1661.5811 -166.9061 1781.4609 1.6430 166.3681 -0.6069 0.2841 -0.6924 -4365.0806 -3830.0706 -328.4554 -0.4913 0.2277 9.5280 0 -1142.6325935 3.905E-9 9.628E-5 21.061964,-8.7996158,-12.2623483,13.0247429,0.0087143,0.0016605 C01 [X(C19H16N2O4)] -1.3734922 -2.0300661 -0.0016069 @ 0.000014128 -0.000291311 -0.000003654 0.000051990 0.000111976 -0.000000400 -0.000111046 -0.000340849 -0.000004303 -0.000061856 0.000055189 -0.000005300 -0.000287430 0.000180800 -0.000002685 0.000297286 -0.000010959 -0.000000658 -0.000006293 -0.000048096 -0.000000193 -0.000013990 0.000198818 0.000000186 0.000047399 0.000126687 0.000000203 -0.000093133 -0.000185771 -0.000000030 0.000034241 -0.000169757 -0.000000351 -0.000083950 -0.000021287 -0.000000449 -0.000163091 0.000079426 0.000000022 0.000087295 0.000031149 0.000000342 -0.000078446 0.000063307 0.000000124 0.000254571 -0.000061862 -0.000000226 -0.000172274 -0.000006458 0.000000012 -0.000146614 0.000009086 -0.000000114 0.000133382 -0.000016096 -0.000000144 0.000111768 0.000158958 0.000010644 0.000003246 -0.000113015 0.000002456 0.000282519 -0.000147079 -0.000003814 -0.000117628 0.000012782 -0.000001825 0.000003884 0.000028394 -0.000004976 0.000282443 0.000263434 0.000014553 0.000004085 0.000022334 0.000002476 0.000004061 0.000022348 -0.000002354 -0.000034264 0.000067136 0.000000289 -0.000026660 -0.000038560 -0.000000074 0.000032388 -0.000021098 -0.000000014 -0.000034239 -0.000013273 0.000000055 0.000016670 -0.000009190 0.000000068 -0.000009331 0.000006987 0.000000051 0.000074369 -0.000045923 -0.000000650 -0.000062394 -0.000020104 0.000000015 -0.000093416 0.000025800 0.000014074 -0.000032163 0.000057092 -0.000000357 -0.000091811 0.000026522 -0.000013625 -0.000002544 -0.000008404 0.000000612 -0.000018854 -0.000041707 0.000000103 0.000005704 0.000062575 -0.000000089 320.21429999999975 AuxInfo=1/0/N:22,18,19,14,15,23,24,7,12,13,20,8,9,16,17,10,11,21,25,5,6,1,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,25.1/rA:41O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s8;s9;s10;s11;s5s12;s6s13;s14s16;s15s17;s1s5;s2s6;s20;s21;s23;s3s4s24;s7;s7;s12;s13;s14;s15;s18;s19;s5;s6;s22;s22;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000241807 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:22,18,19,14,15,23,24,7,12,13,20,8,9,16,17,10,11,21,25,5,6,1,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,25.1/rA:41O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s8;s9;s10;s11;s5s12;s6s13;s14s16;s15s17;s1s5;s2s6;s20;s21;s23;s3s4s24;s7;s7;s12;s13;s14;s15;s18;s19;s5;s6;s22;s22;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30993.inp" -scrdir="/scratch/" chk=000241807-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000096 0.007283 0.002454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.074249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1852.0879189721 282 664 282 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:22,18,19,14,15,23,24,7,12,13,20,8,9,16,17,10,11,21,25,5,6,1,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,25.1/rA:41O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s8;s9;s10;s11;s5s12;s6s13;s14s16;s15s17;s1s5;s2s6;s20;s21;s23;s3s4s24;s7;s7;s12;s13;s14;s15;s18;s19;s5;s6;s22;s22;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.137694 0.000000 15.174209 5.073410 0.000000 15.175175 5.201215 2.329810 0.000000 2.350642 10.243154 15.304828 14.945455 0.000000 10.250454 2.359698 6.036803 5.173990 9.809943 0.000000 5.146488 5.133940 10.206877 10.043730 5.130190 5.125820 0.000000 4.279111 6.510488 11.558842 11.213228 3.754408 6.120046 1.524375 0.000000 6.521904 4.269126 9.246455 8.827424 6.125346 3.749412 1.524171 2.386414 0.000000 5.364501 6.601962 11.499618 10.868458 4.249979 5.694570 2.416653 1.428782 2.356197 0.000000 6.610577 5.357851 10.129772 9.416729 5.699900 4.244635 2.416744 2.355596 1.429642 1.469822 0.000000 2.920573 7.765619 12.835983 12.577617 2.501374 7.511733 2.636518 1.402494 3.766051 2.473059 3.693270 0.000000 7.777286 2.912941 7.847284 7.459502 7.516034 2.497808 2.635900 3.765226 1.401493 3.692768 2.472793 5.118327 0.000000 5.414100 7.945443 12.758322 11.983858 3.735028 6.833098 3.753180 2.458520 3.745261 1.413211 2.628883 2.868440 5.033678 0.000000 7.953758 5.412492 9.766903 8.754186 6.838759 3.730425 3.754276 3.745316 2.460386 2.629344 1.414027 5.034698 2.869652 3.343207 0.000000 3.001062 8.935336 13.976069 13.552166 1.424260 8.403580 3.891329 2.425942 4.752400 2.827803 4.275662 1.424298 6.151430 2.466330 5.429540 0.000000 8.945823 3.002777 7.369214 6.594513 8.407463 1.420528 3.890981 4.750987 2.425216 4.274071 2.826125 6.151022 1.425386 5.427400 2.464989 6.995920 0.000000 4.401233 9.002665 13.929325 13.270829 2.429157 8.099765 4.314413 2.805589 4.734219 2.430725 3.855163 2.471148 6.106114 1.407690 4.727421 1.425762 6.681076 0.000000 9.012562 4.404356 8.441148 7.353834 8.105126 2.426161 4.315898 4.734332 2.807542 3.855187 2.431016 6.107160 2.473882 4.726755 1.406995 6.682783 1.426161 6.091382 0.000000 1.265614 10.745715 15.816175 15.645956 1.399290 10.593383 5.629813 4.477624 6.847107 5.284587 6.667429 3.081672 8.188188 5.002188 7.913404 2.549948 9.228425 3.778156 9.098358 0.000000 10.746094 1.270959 4.855829 4.429198 10.586115 1.399398 5.617153 6.834655 4.465218 6.656268 5.274067 8.176378 3.070090 7.902501 4.994823 9.217465 2.543193 9.086938 3.773874 11.231935 0.000000 2.456815 12.275654 17.346303 17.160044 2.452049 12.085632 7.156784 5.965779 8.346924 6.659225 8.083084 4.583556 9.700571 6.180109 9.270671 3.841330 10.707964 4.836212 10.506698 1.530139 12.751691 0.000000 12.238290 2.431061 3.648900 2.937836 12.039699 2.410532 7.106063 8.295721 5.914526 8.033111 6.609866 9.650217 4.533189 9.221507 6.135079 10.658289 3.794471 10.456821 4.794214 12.713277 1.492581 14.230136 0.000000 13.019662 2.892531 2.372855 2.450417 13.014980 3.680431 7.962140 9.261099 6.918491 9.142089 7.761099 10.570246 5.517014 10.388864 7.405500 11.665288 4.996933 11.572784 6.099339 13.591225 2.488053 15.118866 1.362181 0.000000 14.489471 4.370546 1.403316 1.256875 14.435356 4.877850 9.413459 10.681591 8.318804 10.488827 9.075573 12.007912 6.921102 11.691101 8.590653 13.071204 6.264928 12.916371 7.228943 15.043027 3.854270 16.568727 2.471038 1.478850 0.000000 5.155866 5.142593 10.162357 10.151956 5.433991 5.430350 1.107305 2.192982 2.192786 3.181578 3.181736 3.002772 3.002443 4.446691 4.447921 4.316148 4.316368 4.888335 4.890187 5.771212 5.758829 7.285815 7.236440 7.990870 9.452041 0.000000 5.155880 5.142651 10.162423 10.151961 5.433983 5.430351 1.107306 2.192981 2.192790 3.181582 3.181740 3.002765 3.002446 4.446696 4.447921 4.316143 4.316371 4.888336 4.890187 5.771213 5.758853 7.285856 7.236453 7.990909 9.452066 1.772587 0.000000 2.201295 7.996744 13.057328 12.987653 2.742769 8.049953 2.948474 2.190650 4.329235 3.473706 4.544860 1.091446 5.576356 3.959667 5.934942 2.178202 6.754449 3.454626 6.895146 2.787057 8.558891 4.309449 10.049871 10.864182 12.327558 3.064630 3.064616 0.000000 8.010677 2.188840 7.259169 7.183298 8.054854 2.740070 2.948828 4.329512 2.190272 4.545105 3.474027 5.577325 1.091637 5.934505 3.961047 6.755454 2.179640 6.894606 3.457234 8.571960 2.773903 10.100841 4.259557 5.022331 6.483927 3.065239 3.065245 5.843645 0.000000 6.444739 8.292750 12.911972 11.946771 4.599847 6.892742 4.607299 3.460774 4.290416 2.191042 2.959316 3.963744 5.430453 1.095371 3.193424 3.455077 5.545581 2.171084 4.593867 5.933946 8.082923 6.998180 9.303271 10.541025 11.768140 5.320009 5.320016 5.054875 6.425521 0.000000 8.298166 6.444366 10.605380 9.423797 6.897383 4.596139 4.607671 4.289571 3.462164 2.959089 2.191341 5.430443 3.964789 3.193068 1.095190 5.547007 3.454069 4.594221 2.170444 8.091701 5.928169 9.349342 6.956633 8.268988 9.373747 5.320504 5.320502 6.425040 5.056092 2.691183 0.000000 4.893982 10.028298 14.904888 14.154823 2.628401 9.003005 5.411393 3.903551 5.770084 3.426975 4.781409 3.460674 7.119710 2.171171 5.477318 2.185173 7.594465 1.098032 6.875657 4.023692 10.051330 4.770707 11.387027 12.539328 13.855130 5.970444 5.970446 4.352993 7.946907 2.494187 5.155117 0.000000 10.037658 4.900609 8.349125 6.987800 9.008504 2.627226 5.412832 5.770255 3.905429 4.781715 3.427579 7.120806 3.463266 5.477163 2.170981 7.596434 2.185955 6.876174 1.097968 10.062432 4.023003 11.436286 4.736246 6.093338 7.049667 5.972229 5.972229 7.947476 4.355396 5.155322 2.494331 7.563574 0.000000 3.222149 11.011235 16.047223 15.575600 1.023162 10.409770 5.954951 4.502363 6.811259 4.737803 6.207572 3.380521 8.212517 3.933340 7.215591 2.076421 8.992777 2.527586 8.547475 2.061484 11.271798 2.502912 12.699720 13.729326 15.125929 6.308974 6.308966 3.747155 8.831874 4.611149 7.121627 2.274778 9.378758 0.000000 11.019699 3.232092 6.075387 4.831022 10.412057 1.023429 5.952456 6.808003 4.499643 6.204552 4.734784 8.210259 3.378878 7.212413 3.930653 8.991267 2.074430 8.544696 2.525705 11.280786 2.064245 12.747434 2.470684 3.832162 4.788182 6.306961 6.306941 8.828878 3.745408 7.119431 4.609505 9.375840 2.274257 10.941959 0.000000 3.182082 12.712181 17.776592 17.519973 2.758463 12.419587 7.600928 6.347367 8.716269 6.917173 8.356158 5.014089 10.083214 6.315887 9.480828 4.131211 11.030340 4.949883 10.751352 2.189764 13.137984 1.105932 14.603969 15.527822 16.965096 7.871609 7.667405 4.858456 10.534956 7.051758 9.485234 4.740466 11.643809 2.556069 13.042793 0.000000 2.562882 12.682617 17.729485 17.676664 3.369185 12.678075 7.632989 6.586300 8.929048 7.433149 8.811389 5.183821 10.238701 7.092696 10.061791 4.674159 11.331768 5.795743 11.242335 2.148613 13.249768 1.099033 14.739048 15.557163 17.022412 7.668867 7.668771 4.695698 10.538601 7.966762 10.220842 5.820295 12.210754 3.571648 13.393870 1.792182 0.000000 3.181592 12.711942 17.776317 17.519883 2.758913 12.419587 7.600780 6.347385 8.716248 6.917406 8.356329 5.014077 10.083143 6.316352 9.481096 4.131523 11.030377 4.950442 10.751541 2.189715 13.137861 1.105934 14.603864 15.527623 16.964922 7.667031 7.871493 4.858212 10.534770 7.052337 9.485635 4.741266 11.644057 2.556972 13.042873 1.791218 1.792164 0.000000 12.803861 3.398716 4.031803 2.625279 12.418229 2.608287 7.658869 8.721137 6.341330 8.284616 6.823213 10.107369 5.027097 9.369065 6.128960 11.011217 4.018697 10.670752 4.729575 13.188305 2.253388 14.686508 1.099617 2.123178 2.667016 7.866201 7.866182 10.603249 4.965013 9.321754 6.816960 11.539023 4.420559 13.010909 2.210960 15.020858 15.259415 15.020847 0.000000 12.652327 2.601473 2.525398 3.387241 12.840990 4.079730 7.722330 9.111872 6.853435 9.163079 7.858551 10.357767 5.472872 10.476376 7.697915 11.536808 5.235231 11.578745 6.485404 13.311875 2.713638 14.841782 2.138245 1.094598 2.221267 7.663752 7.663822 10.544901 4.786613 10.739315 8.641791 12.588536 6.650219 13.612686 4.468521 15.286921 15.209424 15.286630 3.103307 0.000000 16.147948 6.027872 0.995587 2.402298 16.236771 6.824549 11.154927 12.485525 10.153456 12.376441 10.984587 13.777932 8.752055 13.608816 10.547622 14.895975 8.193106 14.807107 9.193222 16.773400 5.720173 18.303235 4.414264 3.237430 1.968860 11.124073 11.124136 14.021908 8.206154 13.717132 11.341521 15.765676 9.014208 16.962785 6.756260 18.724247 18.700524 18.723987 4.611339 3.510867 0.000000 C19H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:22,18,19,14,15,23,24,7,12,13,20,8,9,16,17,10,11,21,25,5,6,1,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,25.1/rA:41O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s8;s9;s10;s11;s5s12;s6s13;s14s16;s15s17;s1s5;s2s6;s20;s21;s23;s3s4s24;s7;s7;s12;s13;s14;s15;s18;s19;s5;s6;s22;s22;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8407421 0.0558176 0.0523772 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 86478 LenC2= 11993 LenP2D= 37681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.51D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1142.11873517858 -1142.12665846615 -0.007923287573 -1140.70510484516 1.421553620993 -1142.34470352603 -1.639598680868 -1142.47031279760 -0.125609271567 -1142.39302977832 0.077283019274 -1142.60112956092 -0.208099782600 -1142.62901610062 -0.027886539700 -1142.63105117718 -0.002035076557 -1142.63229955941 -0.001248382233 -1142.63238564389 -0.000086084478 -1142.63244741259 -0.000061768695 -1142.63248620089 -0.000038788301 -1142.63249858941 -0.000012388522 -1142.63250162888 -0.000003039471 -1142.63259455143 -0.000092922552 -1142.63259473550 -0.000000184070 -1142.63259478739 -0.000000051883 -1142.63259491951 -0.000000132123 -1142.63259494412 -0.000000024615 -1142.63259494534 -0.000000001215 -1142.63259494537 -0.000000000031 -1142.63259494548 -0.000000000107 -1142.63259495 23 1.137200217075e+03 -6.370315814828e+03 2.238395083835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489528. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 2.84D+03 4.36D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.80D+02 3.23D+00. 123 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.32D+00 1.35D-01. 123 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.91D-03 3.92D-03. 105 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.07D-07 5.92D-05. 23 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.63D-11 5.57D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 4.29D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 622 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 336.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 668.245 22.580 242.748 0.001 0.001 98.442 1099.823 87.246 594.807 0.000 0.002 151.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3858.300S 2018-01-19T03:29:11.000+01:00 -18.81727 -18.77212 -18.74763 -18.74487 -14.06129 -14.05081 -10.04603 -10.02017 -10.01537 -9.96470 -9.96187 -9.94427 -9.93866 -9.92069 -9.91901 -9.91779 -9.91744 -9.91743 -9.91708 -9.91579 -9.91436 -9.91170 -9.91059 -9.90712 -9.90380 -1.02106 -0.96127 -0.95786 -0.94084 -0.87822 -0.87083 -0.81275 -0.77424 -0.75015 -0.73452 -0.70523 -0.68951 -0.68340 -0.66247 -0.63627 -0.63495 -0.60299 -0.57162 -0.56058 -0.54969 -0.53748 -0.52330 -0.51149 -0.48804 -0.48415 -0.47707 -0.46004 -0.43497 -0.42913 -0.42470 -0.41979 -0.41465 -0.40683 -0.40322 -0.40124 -0.39382 -0.39325 -0.39047 -0.38340 -0.38187 -0.37071 -0.36559 -0.35796 -0.35594 -0.35274 -0.34133 -0.33849 -0.33693 -0.33122 -0.32140 -0.30452 -0.30105 -0.29500 -0.28309 -0.26883 -0.25911 -0.24252 -0.23480 -0.22631 -0.22191 -0.21797 -0.21029 -0.18243 -0.12477 -0.06824 -0.05185 -0.03834 -0.03405 -0.01635 0.01209 0.03397 0.03580 0.03707 0.03855 0.07706 0.08000 0.08438 0.09368 0.10453 0.10919 0.11584 0.12273 0.12673 0.12858 0.13208 0.13813 0.13956 0.14970 0.16052 0.16182 0.17126 0.17229 0.17950 0.18405 0.18910 0.19926 0.20699 0.21456 0.21781 0.21963 0.22768 0.22913 0.23888 0.24370 0.24665 0.24975 0.25528 0.26052 0.26814 0.26935 0.27510 0.28329 0.28366 0.29119 0.29536 0.29949 0.30389 0.30555 0.31269 0.31811 0.32581 0.32827 0.32987 0.33392 0.34100 0.34106 0.35401 0.35494 0.35684 0.36576 0.36758 0.37635 0.37713 0.38578 0.38814 0.39302 0.39449 0.39722 0.39939 0.40721 0.41675 0.41990 0.42269 0.42673 0.44393 0.44592 0.45227 0.46190 0.48650 0.48958 0.49254 0.49434 0.49902 0.51217 0.51447 0.52655 0.53051 0.53102 0.54248 0.55176 0.56212 0.57390 0.59278 0.59744 0.59780 0.60337 0.60453 0.61931 0.62929 0.64026 0.65417 0.65799 0.67728 0.72025 0.72577 0.73391 0.73770 0.74492 0.75154 0.75898 0.76352 0.76607 0.77448 0.78892 0.80117 0.81159 0.82191 0.83327 0.84064 0.86670 0.87883 0.89562 0.90749 0.91876 0.92861 0.93667 0.95252 0.95823 0.96266 0.97173 0.97876 0.99628 1.00583 1.02780 1.03303 1.04265 1.05421 1.07501 1.10079 1.12245 1.13413 1.15379 1.15978 1.17628 1.19837 1.21501 1.21876 1.24064 1.24388 1.28481 1.31187 1.35954 1.37706 1.39270 1.42951 1.44772 1.46045 1.49128 1.55534 1.67696 1.69521 1.72639 22.26135 22.30772 22.40388 22.43662 22.45042 22.53325 22.54520 22.57704 22.59277 22.60356 22.62376 22.64393 22.67963 22.69376 22.72463 22.73117 22.76387 22.79541 22.82214 31.48522 31.49086 41.44652 41.52578 41.53718 41.55321 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.257824 -0.262317 -0.418143 -0.249494 -0.450344 -0.480883 -0.699489 0.307829 0.311995 0.201082 0.201308 -0.573910 -0.568129 -0.387566 -0.387181 0.522467 0.517571 -0.485604 -0.488604 0.211137 0.230755 -0.800201 -0.301436 -0.214169 0.168401 0.254199 0.254197 0.321554 0.322369 0.238681 0.240146 0.218114 0.222406 0.310312 0.310888 0.236714 0.270216 0.236772 0.244224 0.290598 0.381358 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.257824 -0.262317 -0.036785 -0.249494 -0.140033 -0.169994 -0.191093 0.307829 0.311995 0.201082 0.201308 -0.252356 -0.245760 -0.148885 -0.147034 0.522467 0.517571 -0.267490 -0.266198 0.211137 0.230755 -0.056500 -0.057212 0.076429 0.168401 0.00000 1.36000765e+00 2.03913178e+00 9.53870530e-05 6.68245034e+02 2.25800360e+01 2.42748429e+02 1.09900041e-03 5.52535629e-04 9.84424459e+01 -86.5746 -2.3312 -0.0011 0.0010 0.0013 4.6291 5.8111 19.1649 34.1444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -86.5727 19.1576 34.1424 38.6160 44.8639 55.0071 70.3872 86.8904 103.2321 135.9409 140.9249 154.5856 161.4300 178.4273 228.5253 232.0781 239.7282 270.1919 292.0919 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