Gaussian 09 GINC-KIMIK2075 CBGUSER 000257824 EM64L-G09RevD.01 22-Feb-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 246.19869999999986 0 1 AuxInfo=1/0/N:20,18,16,17,4,3,11,12,6,5,9,10,14,15,19,8,7,13,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s7;s8;s8;s2;s9s13;s10s13;s11;s12;s16s17;s1s2;s19;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20878.inp" -scrdir="/scratch/" chk=000257824.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257824 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 20 19 13 19 38 4 5 21 22 6 23 24 7 25 26 8 27 28 9 10 11 12 14 29 15 30 16 31 17 32 14 15 33 34 18 35 18 36 37 20 39 40 41 1.2141 1.4334 1.4124 1.0211 1.5328 1.5372 1.1074 1.1077 1.537 1.1078 1.1076 1.5037 1.1092 1.1088 1.5047 1.109 1.1089 1.4031 1.4034 1.4036 1.4036 1.3942 1.0894 1.394 1.0901 1.3973 1.0877 1.3972 1.0879 1.4105 1.4055 1.0866 1.0957 1.3985 1.0886 1.3985 1.0887 1.0873 1.505 1.0976 1.1038 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 9 6 6 11 7 7 14 7 7 15 8 8 16 8 8 17 2 2 14 9 9 13 10 10 13 11 11 18 12 12 18 16 16 17 1 1 2 19 19 19 39 39 40 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 38 38 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 10 10 11 12 12 14 29 29 15 30 30 16 31 31 17 32 32 14 15 15 13 33 33 13 34 34 18 35 35 18 36 36 17 37 37 2 20 20 39 40 41 40 41 41 126.1406 115.3676 118.4917 111.3867 110.2349 110.2138 109.6275 109.5896 105.6262 111.3805 110.2009 110.2268 109.5932 109.6123 105.6673 110.7968 109.9622 109.9931 110.357 110.5026 105.0837 110.6979 109.9738 109.9955 110.4526 110.4785 105.1043 120.4324 120.4388 119.1269 120.2644 120.2494 119.485 120.7379 119.8617 119.4004 120.9606 119.849 119.1904 120.1406 119.9857 119.8736 120.1415 119.9801 119.8783 117.3522 122.5538 120.094 119.5908 119.5548 120.8544 119.4893 120.0905 120.4202 120.2461 119.8296 119.9243 120.2457 119.8283 119.926 119.7407 120.1328 120.1265 122.7923 123.6116 113.5961 112.6004 109.5583 112.6178 106.7517 108.2278 106.7573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 38 38 13 13 38 38 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 25 25 26 26 4 4 27 27 28 28 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 29 29 7 7 30 30 8 8 31 31 8 8 32 32 2 2 15 15 2 2 14 14 11 11 35 35 12 12 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 13 13 13 13 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 20 14 15 14 15 1 20 1 20 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 10 9 10 9 10 11 12 11 12 11 12 14 29 14 29 15 30 15 30 16 31 16 31 17 32 17 32 13 33 13 33 13 34 13 34 18 35 18 35 18 36 18 36 9 33 9 33 10 34 10 34 17 37 17 37 16 37 16 37 39 40 41 39 40 41 179.628 -0.3971 -0.3666 179.6082 -0.0405 179.9664 179.954 -0.0391 179.896 58.0403 -58.2063 -58.1772 179.9672 63.7205 58.0318 -63.8238 179.9295 179.9966 -57.7373 57.5256 57.7188 179.9848 -64.7522 -57.7782 64.4879 179.7508 179.9173 -57.7544 57.5415 -57.8755 64.4528 179.7488 57.6642 179.9926 -64.7115 -90.8316 88.6609 147.1329 -33.3746 31.3424 -149.1651 -90.1009 89.4857 147.8508 -32.5626 31.9924 -148.4209 179.7423 -0.2062 0.2433 -179.7053 -179.7267 0.2269 -0.2277 179.7259 179.7945 -0.1413 0.2046 -179.7311 -179.7924 0.1404 -0.2025 179.7303 -0.1046 179.9046 179.8442 -0.1466 0.0729 -179.9352 -179.881 0.1109 -0.0727 179.9202 179.8631 -0.144 0.0685 -179.925 -179.8644 0.1421 179.9222 -0.0871 -0.0533 179.9374 -179.9052 0.103 0.069 -179.9228 -0.0626 179.9377 179.9445 -0.0552 0.0647 -179.9356 -179.9417 0.0579 118.5874 -0.0458 -118.697 -61.4196 179.9473 61.2961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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= 13203 NPrTT= 66913 LenC2= 10136 LenP2D= 31999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.03D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00069 0.00076 0.00218 0.00275 0.00283 0.01033 0.01392 0.01538 0.01556 0.01692 0.01812 0.01858 0.02031 0.02060 0.02081 0.02088 0.02091 0.02105 0.02109 0.02115 0.02117 0.02121 0.02135 0.02146 0.02276 0.02576 0.03442 0.03498 0.03995 0.04129 0.04199 0.04732 0.04804 0.05184 0.05479 0.06808 0.07333 0.08334 0.08491 0.09217 0.09328 0.11943 0.12216 0.12832 0.13078 0.13274 0.14529 0.15888 0.15977 0.15989 0.15996 0.16000 0.16003 0.16010 0.16015 0.16025 0.16107 0.16669 0.20708 0.21827 0.21918 0.21993 0.22004 0.22069 0.22443 0.22605 0.23304 0.23356 0.23723 0.24364 0.24670 0.24973 0.26030 0.28811 0.28946 0.29326 0.31218 0.31946 0.32574 0.32689 0.32725 0.32761 0.32797 0.32843 0.32863 0.33128 0.33361 0.33752 0.33976 0.34585 0.34796 0.34831 0.34917 0.34974 0.35017 0.35048 0.35122 0.35177 0.35210 0.37593 0.39691 0.41348 0.41581 0.41664 0.42755 0.44087 0.44301 0.44688 0.45187 0.45716 0.45943 0.46475 0.46800 0.47757 0.53294 0.82154 RFO step: Lambda=-8.46907015D-09. 1 2 3 0.00420652 0.00002977 0.00000000 0.00002864 0.00000006 0.00000006 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 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 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 2.39409 2.69669 2.63785 1.93180 2.91735 2.93803 2.09575 2.09568 2.93800 2.09573 2.09566 2.87422 2.09419 2.09336 2.87558 2.09372 2.09357 2.68031 2.68023 2.68189 2.68230 2.66179 2.07279 2.66498 2.07384 2.67097 2.07414 2.67048 2.07413 2.68431 2.68439 2.07573 2.06228 2.67258 2.07151 2.67286 2.07152 2.07091 2.88894 2.08591 2.08534 2.08664 2.24883 2.00804 2.02631 1.96771 1.91658 1.91489 1.90408 1.90304 1.85401 1.96636 1.91525 1.91707 1.90345 1.90393 1.85435 1.96557 1.89257 1.89649 1.92124 1.92221 1.86256 1.96373 1.89310 1.89511 1.92234 1.92236 1.86416 2.11706 2.11321 2.05230 2.11026 2.10811 2.06421 2.11483 2.08585 2.08250 2.13392 2.07947 2.06979 2.11191 2.08190 2.08936 2.11171 2.08182 2.08964 2.04982 2.15148 2.08188 2.10185 2.08932 2.09200 2.08158 2.12023 2.08136 2.09656 2.09282 2.09379 2.09682 2.09270 2.09365 2.08516 2.09914 2.09887 2.16088 2.12290 1.99941 1.90076 1.90033 1.99204 1.87043 1.89779 1.89877 3.14010 -0.00579 0.00034 3.13763 0.00042 3.14030 3.14017 -0.00314 3.13335 1.00894 -1.02351 -1.02274 3.13603 1.10359 1.00880 -1.11561 3.13513 -3.13375 -1.00324 1.01495 1.01530 -3.13737 -1.11919 -1.00250 1.12800 -3.13699 -3.13709 -1.00603 1.01360 -1.00600 1.12506 -3.13850 1.01235 -3.13978 -1.12015 -1.66402 1.43922 2.50494 -0.67501 0.45591 -2.72404 -1.57860 1.52502 2.59016 -0.58940 0.53842 -2.64115 3.10132 -0.04440 -0.00321 3.13426 -3.10122 0.04588 0.00338 -3.13269 3.10228 -0.04481 -0.00228 3.13382 -3.10259 0.04562 0.00200 -3.13297 -0.00008 3.13717 -3.13756 -0.00031 -0.00024 -3.13824 3.13587 -0.00213 0.00055 3.13745 -3.13553 0.00137 0.00000 -3.13665 3.13494 -0.00170 3.14079 0.00354 0.00331 -3.13393 -3.14036 -0.00228 -0.00314 3.13494 0.00150 3.13816 -3.13540 0.00127 -0.00176 -3.13843 3.13487 -0.00179 1.04034 -0.99373 -3.11876 -2.09958 2.14953 0.02450 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00012 0.00007 0.00010 -0.00011 0.00005 -0.00015 0.00002 0.00011 -0.00002 0.00007 -0.00011 -0.00009 -0.00002 0.00000 0.00028 0.00009 0.00005 -0.00014 -0.00038 -0.00018 -0.00014 0.00006 0.00001 0.00012 -0.00008 0.00003 0.00003 -0.00008 0.00001 -0.00010 0.00216 0.00220 0.00233 0.00234 0.00237 0.00250 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00013 -0.00015 0.00001 -0.00002 0.00005 -0.00003 -0.00002 -0.00002 0.00003 0.00005 -0.00005 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00006 0.00001 -0.00002 -0.00006 -0.00002 0.00003 0.00005 -0.00004 0.00007 -0.00008 0.00000 0.00001 -0.00015 0.00015 -0.00001 0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 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-0.00003 -0.00010 -0.00008 0.00008 0.00007 0.00004 0.00003 0.01380 0.01383 0.01387 0.01494 0.01497 0.01501 2.39408 2.69667 2.63787 1.93180 2.91738 2.93804 2.09575 2.09568 2.93796 2.09573 2.09566 2.87422 2.09416 2.09338 2.87559 2.09372 2.09357 2.68036 2.68019 2.68189 2.68229 2.66174 2.07279 2.66502 2.07385 2.67097 2.07414 2.67047 2.07412 2.68434 2.68436 2.07573 2.06229 2.67258 2.07151 2.67285 2.07152 2.07091 2.88894 2.08604 2.08520 2.08665 2.24881 2.00810 2.02628 1.96768 1.91656 1.91491 1.90413 1.90300 1.85402 1.96638 1.91521 1.91708 1.90343 1.90396 1.85434 1.96564 1.89258 1.89646 1.92119 1.92219 1.86259 1.96378 1.89306 1.89518 1.92225 1.92236 1.86418 2.11692 2.11337 2.05229 2.11032 2.10807 2.06420 2.11484 2.08585 2.08249 2.13392 2.07948 2.06977 2.11192 2.08190 2.08935 2.11171 2.08181 2.08964 2.04982 2.15149 2.08187 2.10185 2.08934 2.09198 2.08158 2.12021 2.08139 2.09656 2.09282 2.09380 2.09683 2.09270 2.09365 2.08516 2.09915 2.09887 2.16089 2.12297 1.99932 1.90104 1.90000 1.99205 1.87044 1.89767 1.89892 3.14095 -0.00477 0.00048 3.13794 -0.00044 3.13827 3.14002 -0.00445 3.13355 1.00917 -1.02325 -1.02250 3.13630 1.10389 1.00905 -1.11533 3.13544 -3.13390 -1.00342 1.01479 1.01515 -3.13756 -1.11935 -1.00267 1.12781 -3.13717 -3.13683 -1.00588 1.01378 -1.00579 1.12516 -3.13836 1.01256 -3.13967 -1.12001 -1.66110 1.44204 2.50784 -0.67220 0.45882 -2.72122 -1.57981 1.52368 2.58903 -0.59067 0.53732 -2.64237 3.10134 -0.04443 -0.00311 3.13432 -3.10126 0.04577 0.00326 -3.13289 3.10221 -0.04484 -0.00221 3.13392 -3.10250 0.04564 0.00197 -3.13307 -0.00009 3.13714 -3.13751 -0.00029 -0.00019 -3.13817 3.13599 -0.00199 0.00052 3.13747 -3.13559 0.00136 -0.00005 -3.13665 3.13497 -0.00163 3.14087 0.00365 0.00324 -3.13398 -3.14047 -0.00241 -0.00308 3.13498 0.00145 3.13813 -3.13550 0.00119 -0.00168 -3.13836 3.13492 -0.00176 1.05414 -0.97990 -3.10489 -2.08464 2.16450 0.03952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.031108 0.004207 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.247450e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 20 19 13 19 38 4 5 21 22 6 23 24 7 25 26 8 27 28 9 10 11 12 14 29 15 30 16 31 17 32 14 15 33 34 18 35 18 36 37 20 39 40 41 1.2669 1.427 1.3959 1.0223 1.5438 1.5547 1.109 1.109 1.5547 1.109 1.109 1.521 1.1082 1.1078 1.5217 1.1079 1.1079 1.4184 1.4183 1.4192 1.4194 1.4086 1.0969 1.4102 1.0974 1.4134 1.0976 1.4132 1.0976 1.4205 1.4205 1.0984 1.0913 1.4143 1.0962 1.4144 1.0962 1.0959 1.5288 1.1038 1.1035 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 13 19 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 9 6 6 11 7 7 14 7 7 15 8 8 16 8 8 17 2 2 14 9 9 13 10 10 13 11 11 18 12 12 18 16 16 17 1 1 2 19 19 19 39 39 40 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 38 38 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 10 10 11 12 12 14 29 29 15 30 30 16 31 31 17 32 32 14 15 15 13 33 33 13 34 34 18 35 35 18 36 36 17 37 37 2 20 20 39 40 41 40 41 41 128.8487 115.0523 116.0989 112.7413 109.8118 109.7151 109.0958 109.0362 106.227 112.6641 109.7357 109.8399 109.0594 109.0873 106.2463 112.6191 108.4364 108.6607 110.0792 110.1346 106.7171 112.5134 108.4668 108.582 110.1418 110.1433 106.8088 121.2988 121.0781 117.5882 120.9092 120.7859 118.2703 121.1707 119.5106 119.3183 122.2644 119.1446 118.5902 121.0034 119.2843 119.7116 120.992 119.2792 119.7277 117.4461 123.2706 119.2829 120.4273 119.7093 119.8629 119.2659 121.4804 119.2534 120.1242 119.9099 119.9653 120.1389 119.9031 119.9575 119.471 120.2719 120.2565 123.8094 121.633 114.5575 108.9057 108.8806 114.1354 107.168 108.7351 108.7916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 19 19 38 38 13 13 38 38 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 25 25 26 26 4 4 27 27 28 28 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 29 29 7 7 30 30 8 8 31 31 8 8 32 32 2 2 15 15 2 2 14 14 11 11 35 35 12 12 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 13 13 13 13 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 14 15 14 15 1 20 1 20 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 10 9 10 9 10 11 12 11 12 11 12 14 29 14 29 15 30 15 30 16 31 16 31 17 32 17 32 13 33 13 33 13 34 13 34 18 35 18 35 18 36 18 36 9 33 9 33 10 34 10 34 17 37 17 37 16 37 16 37 39 40 41 39 40 179.9146 -0.3316 0.0194 179.7732 0.0241 179.926 179.9184 -0.1798 179.5277 57.8079 -58.6425 -58.5989 179.6814 63.2309 57.7998 -63.9199 179.6297 -179.5504 -57.4812 58.1524 58.1726 -179.7582 -64.1246 -57.4393 64.6299 -179.7365 -179.7417 -57.6412 58.0751 -57.6396 64.4609 -179.8228 58.0035 -179.896 -64.1797 -95.3411 82.461 143.5226 -38.6754 26.1217 -156.0762 -90.4469 87.3774 148.4054 -33.7704 30.8492 -151.3266 177.6924 -2.5439 -0.1836 179.5801 -177.6871 2.629 0.1939 -179.49 177.7473 -2.5675 -0.1304 179.5548 -177.7656 2.6136 0.1148 -179.5059 -0.0048 179.7464 -179.7689 -0.0177 -0.0136 -179.8078 179.6721 -0.1222 0.0314 179.7624 -179.6525 0.0785 -0.0003 -179.7166 179.6188 -0.0975 179.9538 0.2031 0.1898 -179.5609 -179.9293 -0.1304 -0.1798 179.6191 0.0857 179.8034 -179.6451 0.0725 -0.1011 -179.8188 179.6151 -0.1027 59.6071 -56.9365 -178.6919 -120.2972 123.1592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 246.19869999999986 AuxInfo=1/0/N:20,18,16,17,4,3,11,12,6,5,9,10,14,15,19,8,7,13,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s7;s8;s8;s2;s9s13;s10s13;s11;s12;s16s17;s1s2;s19;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307933 0.000000 7.261022 6.448123 0.000000 8.713093 7.953100 1.532786 0.000000 6.615610 5.743809 1.537212 2.535921 0.000000 9.555256 8.847567 2.535694 1.537050 3.903427 0.000000 5.221125 4.240268 2.503072 3.865561 1.503654 5.038764 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8.106125 0.000000 11.672183 11.184127 4.757433 3.387456 5.851197 2.557592 7.188444 1.419411 8.181980 7.697128 2.436601 0.000000 2.996532 1.427028 5.155159 6.658915 4.382462 7.640459 2.862101 9.074839 2.455279 2.442403 9.858920 9.819716 0.000000 4.394013 2.433673 4.678266 6.121269 3.860166 7.152124 2.462500 8.543570 1.408557 2.804740 9.156346 9.434429 1.420477 0.000000 2.922765 2.505677 4.599368 6.055699 3.868184 7.035803 2.477078 8.440864 2.828749 1.410245 9.379391 9.017713 1.420521 2.451438 0.000000 13.476510 12.562082 6.094250 4.645520 7.109285 3.861553 8.506945 2.465420 9.161042 9.374400 1.413415 2.819771 11.198459 10.489941 10.683086 0.000000 13.043596 12.542569 6.074523 4.623984 7.074873 3.860355 8.472715 2.465248 9.443242 9.021955 2.819511 1.413159 11.163697 10.734020 10.365955 2.443157 0.000000 13.892241 13.184536 6.650741 5.147254 7.634759 4.375353 9.068407 2.854221 9.887961 9.789162 2.450376 2.450463 11.800645 11.218691 11.135105 1.414267 1.414416 0.000000 1.266896 1.395890 7.482355 8.999481 6.808304 9.861878 5.308826 11.329510 4.990545 4.488718 12.206789 11.977553 2.546352 3.775930 3.083557 13.559200 13.352452 14.094451 0.000000 2.444121 2.461587 8.881053 10.411378 8.214624 11.244018 6.698410 12.727473 6.192374 5.982208 13.554030 13.426936 3.850059 4.856453 4.588320 14.922946 14.807098 15.512680 1.528761 0.000000 7.484418 6.361673 1.109021 2.184904 2.185246 2.816235 2.789299 4.232766 3.266008 3.723498 4.867596 5.277461 5.058619 4.409681 4.769946 6.251855 6.576638 6.996538 7.399291 8.703683 0.000000 6.937001 6.370230 1.108989 2.183633 2.184447 2.808398 2.782627 4.224269 3.859451 3.088261 5.284708 4.842080 5.046030 4.863027 4.279217 6.580785 6.229720 6.987702 7.153711 8.587976 1.774021 0.000000 9.030904 8.405979 2.183917 1.109013 2.810286 2.184752 4.224842 2.782994 5.307746 4.828813 3.806074 3.147297 6.993994 6.594950 6.218651 4.824461 4.322197 5.042141 9.263705 10.728411 3.101580 2.544887 0.000000 9.462145 8.404357 2.185229 1.108973 2.818484 2.185085 4.235585 2.786261 4.899474 5.263110 3.192456 3.775483 7.008237 6.273754 6.570937 4.357228 4.801864 5.047232 9.459146 10.825684 2.543276 3.101581 1.774228 0.000000 6.984790 6.296758 2.176026 2.789812 1.108198 4.237363 2.167674 5.235339 3.397248 2.742360 6.110141 5.696756 4.884934 4.582844 4.125268 7.211416 6.863637 7.547516 7.162510 8.622107 3.090473 2.529579 2.562594 3.125950 0.000000 7.520972 6.278288 2.178640 2.798493 1.107759 4.249484 2.168049 5.250777 2.692964 3.436173 5.761475 6.080566 4.888363 4.087709 4.624901 6.921542 7.189963 7.565508 7.398780 8.727797 2.530165 3.091598 3.125153 2.581137 1.778052 0.000000 9.344518 8.837732 2.789973 2.176225 4.237800 1.107947 5.235406 2.168913 6.171499 5.639476 3.413339 2.715786 7.551733 7.259462 6.814151 4.598795 4.106000 4.879669 9.600232 11.000061 3.125671 2.562001 2.529091 3.090407 4.410101 4.765951 0.000000 9.768212 8.841579 2.795197 2.177675 4.246963 1.107868 5.248701 2.168872 5.827994 6.021161 2.705262 3.421932 7.570227 6.973335 7.142958 4.099437 4.604958 4.879847 9.794837 11.100681 2.576211 3.121317 3.091187 2.529247 4.763403 4.430527 1.778996 0.000000 6.425740 4.600942 3.585613 4.739956 2.770823 5.862979 2.178890 7.094878 1.096872 3.425212 7.484169 8.117051 3.443855 2.167998 3.925565 8.759783 9.307624 9.599612 5.925844 7.018225 3.219537 4.239536 5.342219 4.581603 3.714211 2.475745 6.270200 5.638961 0.000000 4.710784 4.661692 3.374522 4.566520 2.759943 5.590072 2.175332 6.856995 3.423296 1.097431 7.942349 7.213704 3.430525 3.902126 2.162030 9.148629 8.521836 9.410807 5.163730 6.689669 4.006335 2.892434 4.449569 5.247240 2.562670 3.772337 5.294468 5.986391 4.336660 0.000000 11.974268 10.846089 4.665571 3.498429 5.756323 2.760247 7.002901 2.177767 7.443814 8.000375 1.097585 3.432327 9.536093 8.719576 9.208905 2.177207 3.917076 3.442567 11.918218 13.203213 4.520051 5.296268 4.148093 3.087013 6.157732 5.511346 3.734423 2.495539 6.963061 7.985502 0.000000 11.090353 10.806325 4.620172 3.447948 5.681019 2.757812 6.929275 2.177902 8.046423 7.245302 3.432249 1.097580 9.463852 9.232680 8.541237 3.917328 2.177147 3.442740 11.496475 12.969836 5.276154 4.479456 3.008165 4.094960 5.406223 6.091814 2.515548 3.748074 8.128707 6.640649 4.340439 0.000000 4.901986 2.643846 5.507067 6.900813 4.734859 7.889746 3.452382 9.261974 2.173515 3.903140 9.754596 10.241710 2.185893 1.098430 3.448243 11.086560 11.518462 11.908517 4.036811 4.813296 5.088834 5.783793 7.458406 6.938873 5.524902 4.781218 8.071613 7.597980 2.490035 5.000525 9.217123 10.114783 0.000000 2.205307 2.747265 5.388607 6.799467 4.746735 7.704125 3.468373 9.096298 3.920022 2.187951 10.126321 9.556204 2.173467 3.437433 1.091314 11.412319 10.908051 11.772366 2.791156 4.309731 5.635613 4.898024 6.863874 7.412741 4.844520 5.582713 7.352897 7.873974 5.016802 2.505520 10.028067 8.976316 4.346191 0.000000 14.264218 13.218697 6.858314 5.457272 7.819664 4.735871 9.201338 3.454845 9.734695 10.161705 2.178200 3.915950 11.869854 11.065205 11.450686 1.096198 3.438045 2.179562 14.274327 15.600252 6.906194 7.435067 5.723617 5.010133 7.992881 7.511953 5.546331 4.799459 9.229874 10.013222 2.504024 5.013501 11.581509 12.231317 0.000000 13.529665 13.185972 6.827363 5.424898 7.764273 4.734256 9.145294 3.454706 10.203426 9.577695 3.915690 2.177897 11.811747 11.474351 10.920160 3.437970 1.096200 2.179614 13.923587 15.402895 7.423633 6.876264 4.958898 5.687631 7.428587 7.948149 4.809540 5.555465 10.139245 8.975944 5.013249 2.503920 12.308778 11.383729 4.346116 0.000000 14.953692 14.253133 7.720855 6.204173 8.653336 5.471199 10.107345 3.950099 10.923893 10.832082 3.444667 3.444568 12.862737 12.268078 12.189607 2.182589 2.182558 1.095881 15.165401 16.588823 8.074838 8.065884 6.045758 6.051144 8.524231 8.542704 5.955901 5.956196 10.609309 10.433544 4.348600 4.348550 12.948932 12.820881 2.514231 2.513997 0.000000 3.223180 1.022264 7.004193 8.511068 6.274122 9.424168 4.779307 10.878277 3.942413 4.520109 11.550514 11.725159 2.077709 2.536770 3.381322 12.913477 13.070163 13.624440 2.061320 2.525554 6.706678 6.958559 8.949599 8.760116 6.866731 6.600825 9.376282 9.200533 4.622100 5.490540 11.103052 11.424545 2.297070 3.749634 13.503313 13.769147 14.690444 0.000000 2.760647 3.181829 9.579422 11.086388 8.795112 11.997701 7.289854 13.456902 6.845382 6.507967 14.311590 14.099945 4.499478 5.540772 5.118536 15.658787 15.464887 16.203413 2.156163 1.103816 9.489776 9.288677 11.322237 11.492963 9.101124 9.296826 11.752089 11.922470 7.685018 7.146979 13.997062 13.609103 5.522389 4.733754 16.353101 16.021787 17.267866 3.289020 0.000000 2.743889 3.198986 9.312912 10.850053 8.800483 11.559944 7.305870 13.063108 6.867400 6.518302 13.923499 13.744747 4.515479 5.564047 5.127202 15.306387 15.143307 15.880807 2.155617 1.103516 9.100827 8.923176 11.190268 11.335886 9.224274 9.387086 11.235465 11.386416 7.711261 7.154713 13.583159 13.254839 5.552012 4.736238 16.002978 15.724796 16.966257 3.314762 1.776303 0.000000 3.368503 2.573919 9.031147 10.560511 8.350095 11.402870 6.834090 12.885335 6.109609 6.331435 13.613123 13.681438 3.990951 4.711145 5.003569 14.989890 15.051932 15.668549 2.221904 1.104204 8.746868 8.853104 10.961484 10.880402 8.861444 8.745087 11.248900 11.175205 6.803150 7.161490 13.179810 13.305242 4.420699 4.947030 15.603215 15.709368 16.744079 2.183094 1.794615 1.795005 0.000000 1.4068984 0.0758991 0.0740223 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= 223 224 224 224 224 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 10044 LenP2D= 31678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.45D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 222 222 222 222 223 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -826.967950068883 -826.999464129055 -0.031514060172 -827.243312208745 -0.243848079690 -826.559648259411 0.683663949334 -827.331243937178 -0.771595677767 -827.390520387419 -0.059276450241 -827.392646808420 -0.002126421001 -827.392753537560 -0.000106729140 -827.392787655086 -0.000034117526 -827.392703950510 0.000083704575 -827.392707334349 -0.000003383839 -827.392706368664 0.000000965685 -827.392707536909 -0.000001168245 -827.392707571897 -0.000000034989 -827.392707572732 -0.000000000835 -827.392707572795 -0.000000000063 -827.392707572810 -0.000000000015 -827.392707573 17 8.238662063651e+02 -4.573002784096e+03 1.597235898171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.89872480e-01 -1.31602536e+00 -3.09101846e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014023420 0.069992521 0.015132791 -0.003295339 0.006012236 0.002062481 -0.002920545 0.000092187 0.002158419 0.002818504 0.000273804 -0.001942979 -0.000867739 -0.000985782 0.005855356 0.000531244 0.001161537 -0.006008241 -0.008338274 0.000082739 0.009036943 0.007922844 0.001153712 -0.008972044 -0.001556012 -0.004797132 -0.001009215 -0.002663258 0.000171381 0.000128671 0.000710761 -0.003093335 -0.000069265 0.001229248 0.002959363 0.001075533 0.018031267 -0.005193260 -0.005817076 0.001951249 0.000203364 -0.001308779 0.006242821 0.016862617 0.000417753 -0.005598555 -0.009606330 0.000460378 -0.004498715 0.009318389 0.003947544 -0.009516783 0.000113068 0.002568560 0.004682126 -0.068221961 -0.012335412 0.017570638 0.003695720 -0.004084403 -0.000176054 -0.001453286 0.000039058 -0.000049199 0.001064258 0.000677295 0.000216449 0.001196104 -0.000196852 0.000026939 -0.001160066 -0.000604394 -0.000541656 0.001394739 -0.002350153 -0.000735134 -0.000789516 -0.002509981 0.000634500 0.000592467 0.002733757 0.000465733 -0.001647453 0.002257965 -0.003001690 -0.003962727 0.000823674 -0.002147467 0.003361508 0.001860191 0.003220692 -0.004809554 -0.002569303 0.003727913 0.004903943 -0.000754924 0.004658441 -0.005772627 -0.002110342 -0.000882090 -0.004964264 -0.000459997 -0.003105329 -0.004320604 -0.000172392 -0.002578495 0.004373546 0.001414261 -0.005712504 0.000086683 0.001364284 0.002409072 0.000303338 -0.000618521 0.000117436 -0.004967682 0.003316211 -0.003056131 0.000141794 0.000829885 -0.001903487 -0.003765437 -0.004266739 0.069992521 0.010071749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -827.403304488999 -827.403463349870 -0.000158860871 -827.403371068898 0.000092280973 -827.403372703132 -0.000001634234 -827.403372309456 0.000000393676 -827.403373764059 -0.000001454603 -827.403373792035 -0.000000027976 -827.403373794423 -0.000000002387 -827.403373794740 -0.000000000317 -827.403373794754 -0.000000000014 -827.403373795 10 8.230185237881e+02 -4.538070632399e+03 1.580188865139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.736418 -14.045849 -10.009321 -9.953477 -9.910742 -9.910183 -9.909516 -9.908043 -9.905987 -9.902574 -9.902471 -9.901353 -9.901217 -9.899847 -9.899672 -9.897794 -9.896988 -9.896270 -9.892884 -9.892801 -0.950710 -0.864087 -0.775529 -0.773101 -0.728857 -0.706786 -0.684370 -0.676027 -0.668912 -0.661775 -0.629843 -0.586090 -0.567734 -0.545984 -0.541029 -0.523488 -0.514125 -0.512940 -0.487864 -0.453919 -0.434286 -0.424876 -0.422402 -0.407559 -0.406852 -0.404152 -0.390173 -0.387876 -0.375250 -0.372599 -0.368293 -0.365694 -0.354965 -0.351922 -0.349767 -0.345087 -0.338354 -0.318389 -0.311891 -0.309723 -0.302089 -0.298605 -0.294124 -0.289174 -0.280724 -0.279287 -0.259925 -0.225665 -0.221284 -0.212776 -0.203994 -0.191667 -0.049560 -0.037526 -0.033640 -0.031650 0.000154 0.042905 0.081318 0.085628 0.092013 0.093633 0.100491 0.102178 0.106134 0.122865 0.127593 0.129875 0.133753 0.134840 0.140464 0.140840 0.149935 0.152045 0.159561 0.162268 0.164621 0.171645 0.174656 0.177852 0.180270 0.188223 0.192335 0.194576 0.201089 0.203218 0.222106 0.226943 0.231749 0.243394 0.245137 0.247141 0.251961 0.263037 0.267131 0.268578 0.275437 0.289835 0.293218 0.295371 0.304601 0.306201 0.308680 0.317847 0.322866 0.326516 0.327965 0.333348 0.338307 0.347995 0.350422 0.351103 0.358647 0.364356 0.365907 0.375749 0.379690 0.385943 0.392755 0.398498 0.405256 0.408859 0.411462 0.412242 0.418807 0.431775 0.433092 0.440832 0.441980 0.448612 0.464020 0.469402 0.473998 0.485883 0.499796 0.507322 0.511549 0.517870 0.521064 0.531273 0.571940 0.574062 0.584758 0.596715 0.615803 0.628513 0.633546 0.638373 0.643376 0.651268 0.660896 0.666844 0.681763 0.700092 0.732775 0.750814 0.755915 0.771126 0.771620 0.809375 0.821580 0.843772 0.847303 0.883223 0.907115 0.920491 0.921680 0.927801 0.936938 0.939399 0.955540 0.970136 0.998068 1.013284 1.014877 1.019764 1.039413 1.047868 1.051824 1.055583 1.086166 1.100961 1.108605 1.123000 1.134237 1.139417 1.158469 1.173794 1.187252 1.212322 1.223964 1.254875 1.278432 1.302227 1.326488 1.366658 1.390873 1.418082 1.449765 1.482298 1.520245 1.678956 22.306443 22.357274 22.409390 22.517972 22.546772 22.557494 22.572598 22.579595 22.606072 22.628118 22.648915 22.677085 22.678947 22.682911 22.688526 22.720987 22.781274 22.787756 31.489985 41.544088 29.117529 22.044802 15.958942 15.957026 15.954617 15.955710 15.955449 15.955222 15.954914 15.956077 15.955879 15.954521 15.956359 15.954960 15.955110 15.954183 15.956893 15.956900 15.958991 15.957119 2.448659 2.116212 1.517559 1.477768 1.398417 1.524538 1.505170 1.596947 1.602401 1.561651 1.579599 1.551223 1.469174 1.573353 1.428636 1.450674 1.346341 1.443218 1.293780 1.008959 1.404661 1.062730 1.295610 1.267256 1.095826 1.303312 1.259886 1.286600 1.177055 1.197461 1.189235 1.234642 1.115027 1.284269 1.304763 1.913123 1.359020 1.179383 1.216111 1.304860 1.345459 1.319914 1.231526 1.296989 1.442302 1.099920 1.640189 1.136676 1.131385 1.219593 2.372003 1.556991 1.781168 1.374623 1.365731 1.434178 1.925525 1.231681 1.185596 1.027714 1.231803 1.291426 1.288779 1.467453 1.277883 1.103955 1.252570 1.287989 1.180880 1.210554 1.179865 1.178607 1.198567 1.251408 1.245122 1.424019 0.991575 1.246198 1.313466 1.224378 1.410606 1.224194 1.031787 1.199739 1.819155 1.485788 1.310150 1.072754 1.221102 1.291466 1.331504 1.403432 1.328277 1.548339 1.155160 1.300231 1.310365 1.312276 1.280262 1.191317 1.242617 1.493151 1.412379 1.462757 1.746587 1.612681 1.409767 1.503139 1.702395 1.588503 1.727434 1.780424 2.078822 1.594526 1.689779 1.599412 1.580490 2.360335 1.724966 1.682883 2.560748 1.799139 1.902599 1.984983 1.738132 1.779606 1.750104 2.173646 2.259798 1.792938 2.220577 1.991863 1.971180 1.926795 3.141566 1.866349 2.010049 1.949270 2.120415 2.427624 2.225988 2.217288 2.033120 2.412559 2.177609 2.954083 2.814421 2.012335 2.551808 2.051935 2.036135 1.746266 2.306591 1.826264 2.304891 2.632856 2.405881 2.291452 2.673045 2.607664 3.041528 2.635788 2.395211 2.955021 2.859771 2.976993 2.978660 2.966095 2.975412 2.981148 2.911284 3.000208 2.988105 2.901920 2.982332 2.734908 3.031675 2.928656 2.530846 2.917051 2.754552 2.750190 2.647728 2.845690 2.734973 2.551049 2.605308 2.618284 2.636157 2.524396 2.671167 2.721217 2.749516 2.790504 2.738939 2.814662 2.884123 3.534447 2.940813 3.045462 2.926774 4.992473 57.409689 57.406463 57.406420 57.416098 57.411949 57.406363 57.408687 57.408288 57.386279 57.404740 57.399056 57.387283 57.395228 57.378312 57.383117 57.397895 57.381771 57.383248 80.072386 105.846795 8.230185237881D+02 PT15919.600S 2018-02-22T19:25:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.224485 -0.463578 -0.375348 -0.379196 -0.590501 -0.580765 0.538901 0.515503 -0.413466 -0.435044 -0.426733 -0.425031 0.470078 -0.462364 -0.350558 -0.233391 -0.233547 -0.249951 0.226582 -0.820393 0.212818 0.216078 0.215743 0.214632 0.211978 0.208881 0.210946 0.209584 0.237796 0.239176 0.238304 0.239030 0.221444 0.307285 0.225790 0.226185 0.230548 0.301545 0.240909 0.263928 0.240688 0.00000 -9.91018 -9.90952 -9.90804 -9.90599 -9.90257 -9.90247 -9.90135 -9.90122 -9.89985 -9.89967 -9.89779 -9.89699 -9.89627 -9.89288 -9.89280 -0.95071 -0.86409 -0.77553 -0.77310 -0.72886 -0.70679 -0.68437 -0.67603 -0.66891 -0.66178 -0.62984 -0.58609 -0.56773 -0.54598 -0.54103 -0.52349 -0.51412 -0.51294 -0.48786 -0.45392 -0.43429 -0.42488 -0.42240 -0.40756 -0.40685 -0.40415 -0.39017 -0.38788 -0.37525 -0.37260 -0.36829 -0.36569 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13251 0.85921 0.97254 0.86242 1.29138 1.04685 1.04156 0.43234 0.23622 0.38321 1.15917 0.83109 0.82675 0.73908 0.98340 0.98828 1.14250 0.16579 0.14832 0.46234 1.17433 0.81421 0.72600 0.61726 0.85631 0.91741 0.87336 0.05823 0.20842 0.12086 1.17432 0.81421 0.72590 0.61778 0.85612 0.91731 0.87368 0.05888 0.21270 0.12019 1.17426 0.81415 0.72039 0.69618 0.86124 0.92889 0.88368 0.08090 0.26599 0.15360 1.17426 0.81416 0.72069 0.69672 0.86196 0.92791 0.88346 0.07797 0.25886 0.15428 1.17441 0.81397 0.75500 0.40150 0.89602 0.90876 0.77305 -0.13539 -0.28279 0.16604 1.17443 0.81396 0.75760 0.39705 0.89600 0.90214 0.77125 -0.13934 -0.21826 0.13974 1.17439 0.81404 0.75119 0.55121 0.90641 0.92818 0.77748 0.10891 0.16403 0.23752 1.17439 0.81399 0.75014 0.57243 0.91148 0.92574 0.77404 0.09682 0.14117 0.24896 1.17440 0.81405 0.75171 0.55108 0.90878 0.91199 0.78937 0.08542 0.17844 0.25151 1.17440 0.81405 0.75167 0.55124 0.91118 0.91490 0.78439 0.10520 0.17614 0.22897 1.17439 0.81410 0.76383 0.32443 0.80313 0.95293 0.81385 -0.09044 -0.19422 0.17170 1.17434 0.81409 0.74550 0.55358 0.91565 0.90609 0.80547 0.16055 0.10904 0.26366 1.17435 0.81404 0.75017 0.56081 0.91618 0.93551 0.77259 0.06848 0.14483 0.21812 1.17442 0.81415 0.75555 0.51942 0.90963 0.91715 0.77513 0.04874 0.10521 0.20932 1.17442 0.81415 0.75555 0.51997 0.90693 0.91750 0.77754 0.02544 0.10355 0.23462 1.17442 0.81418 0.75436 0.53344 0.92422 0.89708 0.78196 0.14859 -0.00637 0.22264 1.17457 0.81420 0.79384 0.24239 0.88285 0.83990 0.74681 0.08400 0.05294 0.15132 1.17419 0.81432 0.72650 0.71795 0.88015 0.92271 0.93333 0.16781 0.20804 0.23742 0.51360 0.27829 0.51384 0.27600 0.51367 0.27651 0.51371 0.27642 0.51263 0.27791 0.51369 0.27935 0.51292 0.27941 0.51319 0.28000 0.51647 0.25041 0.51588 0.25177 0.51652 0.25312 0.51641 0.25260 0.51585 0.27039 0.50544 0.18788 0.51643 0.26146 0.51639 0.26111 0.51609 0.25750 0.49780 0.20293 0.50364 0.23868 0.50371 0.23821 0.51136 0.27737 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.258251 -0.446712 -0.366375 -0.371104 -0.579290 -0.570279 0.529439 0.505431 -0.413349 -0.409152 -0.416751 -0.412144 0.466311 -0.447965 -0.355081 -0.228716 -0.229664 -0.244518 0.217171 -0.782433 0.208118 0.210159 0.209823 0.209869 0.209458 0.206955 0.207672 0.206813 0.233122 0.232348 0.230360 0.230986 0.213757 0.306678 0.222119 0.222499 0.226406 0.299272 0.257673 0.258077 0.211268 0.00000 2.29825886e-01 -1.43537720e+00 -2.58016895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5842 -3.6484 -0.6558 3.7526 -105.9062 -114.6322 -124.0362 -21.9058 -9.7299 4.5459 8.9520 0.2260 -9.1780 -21.9058 -9.7299 4.5459 124.3322 -18.8198 -1.7189 -41.0428 -147.4350 -25.0046 17.5295 3.2480 1.3802 -4.7890 -15253.8584 -808.2909 -426.0473 -741.1969 -559.1933 -100.3055 21.2240 15.6056 -0.7104 -3063.5317 -3109.0436 -213.2220 143.8383 3.4487 35.9015 0 -827.4033738 8.207E-9 7.728E-6 6.6556056,0.1679919,-6.8235975,-16.2864453,-7.2339224,3.3797701 C01 [X(C18H21N1O1)] 0.2298259 -1.4353772 -0.2580169 @ -0.000002703 0.000006204 0.000010905 -0.000004761 -0.000010293 -0.000005921 0.000015802 -0.000000307 0.000000930 -0.000020954 0.000000559 -0.000010633 -0.000012635 -0.000006462 -0.000006878 0.000015710 -0.000004552 0.000009771 0.000006873 0.000011026 0.000009928 -0.000004192 0.000005947 -0.000006656 -0.000000266 -0.000003958 -0.000006651 -0.000008810 -0.000012360 0.000006758 0.000000192 0.000008279 -0.000002047 -0.000000963 0.000001672 -0.000001082 0.000001588 0.000007979 0.000008460 -0.000002849 -0.000006347 -0.000004528 0.000016182 -0.000005215 0.000002201 -0.000004099 0.000000033 -0.000007246 0.000000618 -0.000003898 0.000006482 -0.000002035 0.000003221 -0.000002612 -0.000003532 0.000017276 -0.000007349 0.000007818 -0.000025451 0.000038274 -0.000002928 0.000006720 -0.000006973 -0.000001141 -0.000001187 0.000006197 0.000001871 -0.000004038 -0.000001248 0.000002262 -0.000001659 0.000000786 0.000004032 -0.000008032 -0.000004103 0.000000885 -0.000007190 -0.000002469 -0.000003656 0.000004666 0.000007413 -0.000000778 0.000008254 -0.000005977 0.000000303 -0.000002199 -0.000009265 -0.000000982 -0.000001324 0.000003016 -0.000000386 0.000002168 -0.000010941 0.000001237 -0.000000075 0.000007141 -0.000000147 0.000000923 -0.000009216 -0.000001588 -0.000000442 0.000009743 0.000001995 0.000001413 -0.000008640 -0.000000041 -0.000001513 0.000006140 0.000000271 0.000000736 -0.000002429 0.000004401 0.000001502 0.000000637 -0.000003518 0.000002021 -0.000002743 -0.000005677 0.000012234 0.000005282 0.000006597 0.000003669 -0.000014458 246.19869999999986 AuxInfo=1/0/N:20,18,16,17,4,3,11,12,6,5,9,10,14,15,19,8,7,13,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s7;s8;s8;s2;s9s13;s10s13;s11;s12;s16s17;s1s2;s19;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000257824 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:20,18,16,17,4,3,11,12,6,5,9,10,14,15,19,8,7,13,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s7;s8;s8;s2;s9s13;s10s13;s11;s12;s16s17;s1s2;s19;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22805.inp" -scrdir="/scratch/" chk=000257824-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257824 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000032 0.000009 0.062796 0.018752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.393601e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1307.4598790332 242 564 242 72 72 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 0 246.19869999999986 AuxInfo=1/0/N:20,18,16,17,4,3,11,12,6,5,9,10,14,15,19,8,7,13,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s7;s8;s8;s2;s9s13;s10s13;s11;s12;s16s17;s1s2;s19;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349803 0.000000 7.415469 6.533816 0.000000 8.887432 8.053305 1.543795 0.000000 6.790587 5.807871 1.554738 2.579962 0.000000 9.719526 8.970888 2.578791 1.554721 3.969545 0.000000 5.376606 4.287637 2.559202 3.935036 1.520971 5.137935 0.000000 11.160766 10.430270 3.933920 2.558207 5.138126 1.521689 6.455232 0.000000 5.391665 3.734711 3.465212 4.821348 2.562524 5.948947 1.418361 7.276372 0.000000 4.284687 3.773719 3.347598 4.730110 2.559713 5.802954 1.418319 7.150698 2.426243 0.000000 12.152567 11.205744 4.782290 3.416493 5.892512 2.558965 7.228488 1.419194 7.855325 8.106125 0.000000 11.672183 11.184127 4.757433 3.387457 5.851197 2.557592 7.188444 1.419411 8.181981 7.697128 2.436601 0.000000 2.996533 1.427028 5.155159 6.658914 4.382462 7.640459 2.862101 9.074838 2.455279 2.442402 9.858919 9.819716 0.000000 4.394013 2.433672 4.678266 6.121269 3.860167 7.152124 2.462500 8.543570 1.408557 2.804740 9.156346 9.434429 1.420476 0.000000 2.922765 2.505678 4.599367 6.055698 3.868184 7.035803 2.477079 8.440864 2.828749 1.410244 9.379391 9.017712 1.420521 2.451439 0.000000 13.476510 12.562082 6.094250 4.645520 7.109285 3.861553 8.506945 2.465419 9.161042 9.374400 1.413415 2.819771 11.198459 10.489941 10.683086 0.000000 13.043596 12.542568 6.074523 4.623984 7.074872 3.860354 8.472714 2.465247 9.443242 9.021955 2.819511 1.413158 11.163696 10.734020 10.365954 2.443157 0.000000 13.892242 13.184536 6.650741 5.147255 7.634759 4.375354 9.068407 2.854222 9.887962 9.789163 2.450377 2.450464 11.800645 11.218692 11.135105 1.414267 1.414417 0.000000 1.266896 1.395890 7.482355 8.999481 6.808304 9.861878 5.308826 11.329510 4.990545 4.488717 12.206788 11.977553 2.546353 3.775929 3.083557 13.559200 13.352451 14.094451 0.000000 2.444120 2.461587 8.881053 10.411377 8.214625 11.244018 6.698410 12.727474 6.192374 5.982208 13.554030 13.426936 3.850060 4.856453 4.588320 14.922946 14.807097 15.512680 1.528761 0.000000 7.484419 6.361673 1.109021 2.184903 2.185246 2.816235 2.789299 4.232766 3.266008 3.723498 4.867595 5.277461 5.058618 4.409681 4.769946 6.251854 6.576637 6.996538 7.399291 8.703683 0.000000 6.937001 6.370230 1.108989 2.183633 2.184447 2.808398 2.782627 4.224269 3.859451 3.088261 5.284707 4.842079 5.046030 4.863027 4.279217 6.580785 6.229719 6.987702 7.153711 8.587976 1.774022 0.000000 9.030905 8.405979 2.183917 1.109013 2.810286 2.184751 4.224842 2.782994 5.307746 4.828814 3.806073 3.147297 6.993994 6.594950 6.218652 4.824460 4.322196 5.042140 9.263705 10.728411 3.101579 2.544887 0.000000 9.462145 8.404356 2.185229 1.108973 2.818484 2.185085 4.235584 2.786261 4.899474 5.263110 3.192455 3.775484 7.008237 6.273754 6.570936 4.357227 4.801864 5.047233 9.459146 10.825684 2.543276 3.101581 1.774228 0.000000 6.984790 6.296758 2.176026 2.789812 1.108197 4.237363 2.167673 5.235339 3.397248 2.742360 6.110141 5.696756 4.884934 4.582844 4.125268 7.211416 6.863637 7.547517 7.162509 8.622107 3.090473 2.529579 2.562595 3.125950 0.000000 7.520973 6.278288 2.178640 2.798492 1.107759 4.249485 2.168048 5.250777 2.692963 3.436173 5.761475 6.080567 4.888363 4.087709 4.624901 6.921542 7.189962 7.565508 7.398780 8.727797 2.530165 3.091598 3.125153 2.581137 1.778052 0.000000 9.344518 8.837731 2.789973 2.176226 4.237799 1.107947 5.235406 2.168913 6.171498 5.639476 3.413340 2.715786 7.551732 7.259461 6.814150 4.598795 4.106000 4.879670 9.600231 11.000061 3.125670 2.562000 2.529091 3.090407 4.410101 4.765951 0.000000 9.768212 8.841579 2.795197 2.177675 4.246963 1.107867 5.248701 2.168872 5.827994 6.021161 2.705261 3.421932 7.570227 6.973336 7.142958 4.099437 4.604957 4.879847 9.794837 11.100681 2.576211 3.121317 3.091186 2.529247 4.763403 4.430527 1.778995 0.000000 6.425740 4.600941 3.585612 4.739956 2.770824 5.862979 2.178889 7.094878 1.096871 3.425212 7.484168 8.117052 3.443855 2.167998 3.925565 8.759783 9.307623 9.599612 5.925844 7.018225 3.219537 4.239536 5.342219 4.581602 3.714211 2.475745 6.270199 5.638961 0.000000 4.710784 4.661692 3.374522 4.566520 2.759944 5.590073 2.175333 6.856995 3.423297 1.097431 7.942349 7.213705 3.430525 3.902126 2.162029 9.148630 8.521836 9.410808 5.163729 6.689668 4.006335 2.892434 4.449570 5.247241 2.562670 3.772338 5.294468 5.986391 4.336659 0.000000 11.974268 10.846090 4.665571 3.498430 5.756323 2.760248 7.002901 2.177767 7.443814 8.000376 1.097585 3.432327 9.536093 8.719577 9.208905 2.177207 3.917076 3.442567 11.918218 13.203213 4.520052 5.296268 4.148093 3.087014 6.157732 5.511346 3.734423 2.495539 6.963061 7.985503 0.000000 11.090353 10.806325 4.620172 3.447948 5.681018 2.757811 6.929274 2.177901 8.046423 7.245302 3.432249 1.097579 9.463851 9.232680 8.541237 3.917327 2.177146 3.442740 11.496475 12.969836 5.276154 4.479456 3.008164 4.094959 5.406223 6.091813 2.515548 3.748073 8.128707 6.640649 4.340438 0.000000 4.901986 2.643846 5.507067 6.900813 4.734859 7.889747 3.452382 9.261974 2.173515 3.903140 9.754596 10.241711 2.185893 1.098430 3.448243 11.086560 11.518462 11.908517 4.036811 4.813296 5.088834 5.783794 7.458406 6.938873 5.524902 4.781218 8.071612 7.597980 2.490034 5.000525 9.217124 10.114783 0.000000 2.205308 2.747265 5.388607 6.799467 4.746736 7.704125 3.468374 9.096298 3.920023 2.187951 10.126321 9.556204 2.173467 3.437433 1.091314 11.412319 10.908050 11.772366 2.791156 4.309731 5.635613 4.898024 6.863874 7.412741 4.844519 5.582713 7.352896 7.873974 5.016802 2.505519 10.028068 8.976316 4.346191 0.000000 14.264218 13.218696 6.858313 5.457272 7.819663 4.735871 9.201337 3.454845 9.734694 10.161704 2.178200 3.915950 11.869853 11.065205 11.450685 1.096198 3.438045 2.179562 14.274327 15.600252 6.906194 7.435067 5.723616 5.010133 7.992881 7.511953 5.546331 4.799458 9.229874 10.013222 2.504023 5.013500 11.581508 12.231317 0.000000 13.529664 13.185971 6.827363 5.424898 7.764273 4.734255 9.145294 3.454705 10.203425 9.577695 3.915690 2.177897 11.811747 11.474351 10.920160 3.437969 1.096200 2.179614 13.923587 15.402895 7.423632 6.876263 4.958898 5.687631 7.428587 7.948149 4.809541 5.555464 10.139244 8.975944 5.013249 2.503920 12.308778 11.383729 4.346116 0.000000 14.953693 14.253133 7.720855 6.204174 8.653336 5.471199 10.107346 3.950100 10.923894 10.832082 3.444668 3.444568 12.862737 12.268079 12.189607 2.182589 2.182559 1.095881 15.165401 16.588824 8.074838 8.065884 6.045758 6.051144 8.524232 8.542704 5.955902 5.956195 10.609309 10.433545 4.348599 4.348550 12.948933 12.820881 2.514231 2.513998 0.000000 3.223180 1.022264 7.004192 8.511067 6.274122 9.424167 4.779306 10.878276 3.942413 4.520108 11.550513 11.725158 2.077709 2.536769 3.381322 12.913476 13.070162 13.624440 2.061320 2.525555 6.706678 6.958559 8.949598 8.760116 6.866730 6.600824 9.376281 9.200533 4.622099 5.490540 11.103052 11.424545 2.297070 3.749634 13.503312 13.769147 14.690444 0.000000 2.760646 3.181829 9.579422 11.086388 8.795112 11.997701 7.289855 13.456902 6.845383 6.507966 14.311590 14.099945 4.499479 5.540772 5.118536 15.658787 15.464887 16.203413 2.156163 1.103816 9.489776 9.288677 11.322238 11.492963 9.101123 9.296826 11.752089 11.922470 7.685018 7.146978 13.997062 13.609103 5.522390 4.733754 16.353100 16.021787 17.267867 3.289020 0.000000 2.743888 3.198985 9.312911 10.850052 8.800483 11.559944 7.305870 13.063108 6.867400 6.518302 13.923498 13.744747 4.515479 5.564046 5.127201 15.306386 15.143306 15.880808 2.155617 1.103516 9.100827 8.923175 11.190268 11.335885 9.224273 9.387086 11.235464 11.386416 7.711260 7.154713 13.583159 13.254839 5.552011 4.736238 16.002977 15.724795 16.966257 3.314762 1.776303 0.000000 3.368502 2.573918 9.031147 10.560511 8.350096 11.402870 6.834090 12.885335 6.109608 6.331435 13.613123 13.681438 3.990951 4.711144 5.003569 14.989890 15.051932 15.668549 2.221904 1.104205 8.746868 8.853103 10.961484 10.880401 8.861443 8.745087 11.248899 11.175205 6.803150 7.161489 13.179811 13.305241 4.420699 4.947030 15.603214 15.709367 16.744079 2.183094 1.794616 1.795004 0.000000 C18H21NO 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 0 246.19869999999986 AuxInfo=1/0/N:20,18,16,17,4,3,11,12,6,5,9,10,14,15,19,8,7,13,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s7;s8;s8;s2;s9s13;s10s13;s11;s12;s16s17;s1s2;s19;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4068984 0.0758991 0.0740223 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= 13203 NPrTT= 66913 LenC2= 10044 LenP2D= 31678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.45D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 222 222 222 222 223 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -826.993373167056 -826.962841858987 0.030531308069 -827.237089447553 -0.274247588566 -827.238374394486 -0.001284946933 -827.363649368061 -0.125274973575 -827.402233639184 -0.038584271123 -827.403096604511 -0.000862965327 -827.403465029749 -0.000368425239 -827.403474959890 -0.000009930141 -827.403368156408 0.000106803482 -827.403370467556 -0.000002311148 -827.403369326417 0.000001141139 -827.403371315249 -0.000001988833 -827.403371439932 -0.000000124682 -827.403371442743 -0.000000002811 -827.403371442801 -0.000000000058 -827.403371442833 -0.000000000032 -827.403371443 17 8.230185309918e+02 -4.538070637548e+03 1.580188856080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.06D+02 1.38D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.27D+02 1.87D+00. 123 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.78D-01 5.85D-02. 123 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.18D-04 1.04D-03. 71 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.63D-08 1.69D-05. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.74D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.08D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 572 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.726 11.324 192.606 31.264 -12.601 117.671 473.389 30.453 424.267 68.909 -40.044 193.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3373.100S 2018-02-22T19:39:34.000+01:00 -18.73642 -14.04585 -10.00932 -9.95348 -9.91074 -9.91018 -9.90952 -9.90804 -9.90599 -9.90257 -9.90247 -9.90135 -9.90122 -9.89985 -9.89967 -9.89779 -9.89699 -9.89627 -9.89288 -9.89280 -0.95071 -0.86409 -0.77553 -0.77310 -0.72886 -0.70679 -0.68437 -0.67603 -0.66891 -0.66178 -0.62984 -0.58609 -0.56773 -0.54598 -0.54103 -0.52349 -0.51412 -0.51294 -0.48786 -0.45392 -0.43429 -0.42488 -0.42240 -0.40756 -0.40685 -0.40415 -0.39017 -0.38788 -0.37525 -0.37260 -0.36829 -0.36569 -0.35497 -0.35192 -0.34977 -0.34509 -0.33835 -0.31839 -0.31189 -0.30972 -0.30209 -0.29861 -0.29412 -0.28917 -0.28072 -0.27929 -0.25993 -0.22567 -0.22128 -0.21278 -0.20400 -0.19167 -0.04956 -0.03753 -0.03364 -0.03165 0.00015 0.04290 0.08132 0.08563 0.09201 0.09363 0.10049 0.10218 0.10613 0.12287 0.12759 0.12987 0.13375 0.13484 0.14047 0.14084 0.14994 0.15204 0.15956 0.16227 0.16463 0.17165 0.17466 0.17785 0.18027 0.18822 0.19233 0.19458 0.20109 0.20322 0.22211 0.22694 0.23175 0.24339 0.24514 0.24714 0.25196 0.26304 0.26713 0.26858 0.27543 0.28984 0.29322 0.29537 0.30460 0.30620 0.30868 0.31785 0.32287 0.32651 0.32796 0.33335 0.33830 0.34799 0.35042 0.35110 0.35865 0.36436 0.36590 0.37575 0.37969 0.38594 0.39276 0.39850 0.40525 0.40886 0.41146 0.41224 0.41881 0.43177 0.43309 0.44083 0.44198 0.44861 0.46402 0.46941 0.47400 0.48588 0.49979 0.50732 0.51154 0.51787 0.52106 0.53127 0.57194 0.57406 0.58476 0.59672 0.61580 0.62851 0.63354 0.63837 0.64338 0.65126 0.66089 0.66684 0.68176 0.70009 0.73277 0.75081 0.75591 0.77112 0.77162 0.80937 0.82158 0.84377 0.84730 0.88322 0.90711 0.92049 0.92168 0.92780 0.93694 0.93940 0.95554 0.97013 0.99807 1.01328 1.01488 1.01976 1.03941 1.04786 1.05183 1.05558 1.08617 1.10096 1.10860 1.12300 1.13424 1.13942 1.15847 1.17380 1.18725 1.21232 1.22396 1.25488 1.27843 1.30223 1.32649 1.36666 1.39087 1.41807 1.44976 1.48230 1.52024 1.67896 22.30644 22.35727 22.40939 22.51797 22.54677 22.55749 22.57260 22.57959 22.60607 22.62812 22.64892 22.67709 22.67895 22.68291 22.68853 22.72099 22.78127 22.78776 31.48998 41.54409 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.258248 -0.446712 -0.366375 -0.371113 -0.579271 -0.570266 0.529434 0.505421 -0.413376 -0.409133 -0.416757 -0.412117 0.466308 -0.447954 -0.355096 -0.228713 -0.229661 -0.244518 0.217174 -0.782428 0.208116 0.210159 0.209823 0.209869 0.209454 0.206950 0.207668 0.206810 0.233129 0.232343 0.230358 0.230977 0.213753 0.306690 0.222118 0.222497 0.226404 0.299273 0.257671 0.258074 0.211267 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 O N C C C C C C C C C C C C C C C C C C -0.258248 -0.147439 0.051901 0.048579 -0.162867 -0.155788 0.529434 0.505421 -0.180247 -0.176790 -0.186399 -0.181140 0.466308 -0.234202 -0.048407 -0.006595 -0.007163 -0.018113 0.217174 -0.055417 0.00000 -2.33369709e-01 1.43811501e+00 -2.38912842e-01 3.21725964e+02 1.13235035e+01 1.92606321e+02 3.12643648e+01 -1.26009005e+01 1.17671110e+02 -5.9756 -4.2089 -0.0009 -0.0004 0.0008 2.8669 11.2012 18.6936 23.5743 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 10.4268 16.3181 23.5706 27.3466 50.1534 59.2941 67.1522 90.6623 97.9670 114.1112 153.3137 175.8512 187.3623 282.9586 295.0906 305.5143 336.6647 360.3718 375.4683 403.0506 408.1531 412.8172 494.4195 515.7243 540.2336 584.0457 596.6355 617.5871 625.8700 640.0104 640.4555 705.6451 734.4444 738.7963 758.2448 782.9136 788.8875 808.5357 828.1566 837.7105 852.9735 866.3491 893.5669 916.1382 932.4123 946.2258 975.1324 989.6401 991.6759 991.9461 992.5391 1002.1697 1010.3143 1026.7799 1037.7484 1039.2469 1042.5228 1060.3632 1073.7520 1109.0826 1132.7744 1171.2264 1186.0267 1189.1488 1214.8223 1215.2999 1218.3525 1229.1747 1233.8560 1262.6134 1281.1585 1282.2850 1294.4083 1314.9049 1327.2429 1331.6343 1343.5852 1375.3984 1382.1680 1388.3325 1409.6667 1439.9427 1448.6874 1466.2027 1467.6644 1469.0123 1479.3859 1483.4418 1490.0789 1494.9372 1509.8278 1592.5683 1592.7136 1614.1460 1623.1929 1627.0219 2964.1895 2968.1637 2976.2477 2981.1078 2993.8615 3003.0148 3018.2457 3037.0041 3052.2246 3094.5379 3098.6187 3102.4944 3112.5686 3113.2262 3121.1138 3130.0148 3133.5078 3141.2588 3160.7069 3192.2705 3533.5698 4.5140 3.8123 4.4893 3.4645 1.3435 2.8867 4.6355 3.8104 2.6064 1.8106 3.9206 4.5152 4.4444 4.1474 4.3249 3.5601 2.3446 3.7002 3.1826 2.8206 2.9536 4.1722 3.5705 3.2940 2.8449 4.1654 3.2121 6.3561 5.1182 1.3898 3.2706 1.7320 3.3807 1.1039 2.0444 1.2538 3.2634 3.8127 1.5765 3.9259 1.2478 1.4805 1.3742 1.4593 6.1400 1.3869 1.3867 5.9006 1.3906 1.6105 1.3360 3.8056 2.6879 2.1797 1.5937 1.6292 5.3465 2.5362 1.3906 1.2758 1.2152 1.0518 1.1126 1.1331 2.3242 3.3180 2.0512 1.4059 1.4091 1.9511 1.2098 1.0842 1.4519 1.4240 1.2526 1.4302 1.5412 4.1358 7.8535 1.2298 3.5156 2.1794 1.0454 1.0742 1.1035 1.0954 1.1333 2.1687 1.1031 2.0932 2.9277 5.9365 6.0427 6.1779 4.7716 6.3834 1.0590 1.0590 1.0597 1.0589 1.0363 1.0984 1.1015 1.1043 1.1048 1.1000 1.0983 1.0877 1.0868 1.0869 1.0908 1.0907 1.0959 1.0958 1.1014 1.0945 1.0764 0.0003 0.0006 0.0015 0.0015 0.0020 0.0060 0.0123 0.0185 0.0147 0.0139 0.0543 0.0823 0.0919 0.1956 0.2219 0.1958 0.1566 0.2831 0.2643 0.2700 0.2899 0.4189 0.5142 0.5162 0.4892 0.8372 0.6737 1.4284 1.1812 0.3354 0.7904 0.5081 1.0744 0.3550 0.6925 0.4528 1.1966 1.4685 0.6371 1.6232 0.5349 0.6547 0.6465 0.7216 3.1451 0.7316 0.7769 3.4049 0.8057 0.9336 0.7755 2.2519 1.6165 1.3539 1.0112 1.0367 3.4237 1.6801 0.9447 0.9246 0.9187 0.8501 0.9221 0.9440 2.0209 2.8873 1.7939 1.2515 1.2640 1.8326 1.1699 1.0504 1.4333 1.4506 1.3001 1.4943 1.6393 4.6096 8.8396 1.3966 4.1161 2.6624 1.2926 1.3606 1.4005 1.3927 1.4614 2.8118 1.4431 2.7562 3.9322 8.8711 9.0314 9.4836 7.4072 9.9560 5.4822 5.4969 5.5305 5.5447 5.4727 5.8362 5.9121 6.0013 6.0643 6.2065 6.2133 6.1687 6.2033 6.2067 6.2605 6.2957 6.3397 6.3708 6.4831 6.5712 7.9188 0.6886 1.4661 0.6702 0.2274 0.6646 0.3157 8.4227 0.2561 0.4908 0.1917 5.6831 0.9875 1.5765 0.7615 1.6394 0.5846 0.1774 1.8775 0.2045 0.0006 0.0120 0.9589 17.4299 6.5446 27.6330 13.4106 1.2081 0.0657 4.3626 52.2792 8.4573 54.1216 0.4220 4.3010 46.4901 0.1211 1.2890 0.4766 40.3104 0.6295 0.0063 40.2099 0.1330 3.5897 5.6606 0.8746 0.0284 0.1298 2.8478 11.9685 0.7160 0.0433 5.8128 9.7204 1.0445 14.8415 0.4129 0.0053 7.9404 2.2525 18.7498 0.0997 0.1428 0.7972 1.3021 34.9658 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