Gaussian 09 GINC-KIMIK2064 CBGUSER 000281948 EM64L-G09RevD.01 25-Apr-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 320.1696999999998 0 1 AuxInfo=1/0/N:14,13,15,20,21,24,17,10,19,12,23,22,11,16,18,9,8,1,3,5,7,4,6,2/E:(4,5)(11,12)(16,17)(20,21,22,23)/CRV:4.3,5.3,6.3,9.3,11.3,12.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:38O1OO1O1O1O1O1NNCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;;s11;s10s11;s10s12;s10;s1s11s15;s2s12;s2s3;s18;s19;s19;s8s21;s9s20;s22s23;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15721.inp" -scrdir="/scratch/" chk=000281948.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 000281948 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 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 6 7 8 9 10 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 15 17 17 18 19 19 20 20 21 21 22 23 24 16 17 18 18 8 9 8 9 22 23 13 14 15 25 12 13 16 26 14 17 27 28 29 30 31 16 32 33 34 35 19 20 21 23 36 22 37 24 24 38 1.2009 1.4663 1.3706 1.2084 1.2166 1.216 1.2159 1.2161 1.4859 1.4865 1.5606 1.5534 1.5518 1.0956 1.5617 1.5524 1.5462 1.0949 1.5594 1.5264 1.1148 1.0973 1.0974 1.1002 1.1042 1.5261 1.1026 1.1021 1.1077 1.1051 1.4892 1.4027 1.4013 1.4036 1.1043 1.4042 1.1039 1.4014 1.4015 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 17 4 4 6 5 5 7 13 13 13 14 14 15 12 12 12 13 13 16 11 11 11 14 14 17 10 10 10 11 11 28 10 10 10 12 12 30 10 10 10 16 16 32 1 1 11 2 2 2 12 12 34 2 2 3 18 18 20 19 19 23 19 19 22 8 8 21 9 9 20 22 22 23 2 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 6 22 22 7 23 23 14 15 25 15 25 25 13 16 26 16 26 26 14 17 27 17 27 27 11 28 29 28 29 29 12 30 31 30 31 31 16 32 33 32 33 33 11 15 15 12 34 35 34 35 35 3 19 19 20 21 21 23 36 36 22 37 37 21 24 24 20 24 24 23 38 38 117.8604 126.0347 116.9276 117.0376 126.0863 116.9622 116.9515 101.5648 101.4111 115.9434 108.0423 114.3237 114.0694 101.4559 106.5482 114.9719 100.3108 116.9994 114.6724 103.1022 112.0154 109.0617 114.2169 109.8518 108.4381 94.3432 113.729 114.0982 113.6455 113.8617 107.0583 103.7609 111.174 112.4072 111.2072 112.3994 106.0306 102.1126 112.4683 113.4056 111.4011 111.8448 105.7841 126.3216 127.508 106.1661 108.543 101.1413 109.4356 112.925 113.8342 110.1569 123.1845 109.8271 126.9868 118.0739 121.273 120.6531 119.0715 120.5136 120.4149 119.0595 120.6046 120.3359 119.2558 119.2867 121.4575 119.3221 119.2394 121.4385 118.3197 120.8491 120.8313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 18 18 18 17 17 4 4 6 6 5 5 7 7 14 14 14 15 15 15 25 25 25 13 13 13 15 15 15 25 25 25 13 13 13 14 14 14 25 25 25 13 13 13 16 16 16 26 26 26 12 12 12 16 16 16 26 26 26 12 12 13 13 26 26 11 11 11 17 17 17 27 27 27 11 11 11 14 14 14 27 27 27 10 10 32 32 33 33 2 2 3 3 18 18 21 21 18 18 20 20 19 19 36 36 19 19 37 37 8 8 21 21 9 9 20 20 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 17 17 17 18 18 22 22 22 22 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 12 34 35 3 19 21 24 21 24 20 24 20 24 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 16 32 33 16 32 33 16 32 33 14 17 27 14 17 27 14 17 27 10 28 29 10 28 29 10 28 29 1 15 1 15 1 15 10 30 31 10 30 31 10 30 31 2 34 35 2 34 35 2 34 35 1 11 1 11 1 11 20 21 20 21 23 36 23 36 22 37 22 37 9 24 9 24 8 24 8 24 23 38 23 38 22 38 22 38 91.1388 -149.8614 -33.6346 0.3896 179.962 0.8814 -179.1061 -179.2156 0.7969 -0.2717 179.7232 179.798 -0.2071 55.0993 -63.1144 173.6802 -56.2353 -174.449 62.3457 179.6473 61.4336 -61.7717 -34.3311 85.2897 -156.0221 71.8721 -168.507 -49.8189 -159.9608 -40.34 78.3482 36.6456 -82.867 157.1486 -69.6648 170.8226 50.8383 162.0231 42.5106 -77.4738 35.864 159.1206 -80.8357 -68.6567 54.5999 174.6435 163.1184 -73.625 46.4186 -55.61 62.6719 -174.3832 53.7953 172.0772 -64.978 178.4669 -63.2512 59.6937 -107.3665 71.923 147.2872 -33.4233 21.0337 -159.6768 -0.7916 -120.3897 120.9047 -122.574 117.8278 -0.8778 115.3463 -4.2519 -122.9575 157.0178 45.7239 -80.8502 -86.2403 162.4659 35.8917 36.6108 -74.6831 158.7428 177.3129 -1.9655 -62.4267 118.2949 55.729 -123.5493 -178.4685 1.4536 1.0834 -178.9944 -179.9882 0.0174 0.0892 -179.9053 179.953 -0.0686 -0.1268 179.8516 179.9195 -0.0754 -0.086 179.9191 -179.8348 0.1524 0.1868 -179.826 179.8498 -0.1359 -0.1374 179.8768 -179.8965 0.0892 0.0984 -179.9159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 11896 LenP2D= 37676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.73D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00343 0.00546 0.00555 0.00630 0.00692 0.01020 0.01483 0.01593 0.01634 0.01682 0.01714 0.02027 0.02047 0.02050 0.02055 0.02060 0.02070 0.02267 0.02478 0.02686 0.03528 0.04100 0.04160 0.04306 0.04372 0.05019 0.05162 0.05326 0.05387 0.05523 0.05623 0.05789 0.05854 0.06061 0.06677 0.06797 0.07302 0.07679 0.08039 0.08572 0.09218 0.09598 0.10006 0.10995 0.11499 0.11584 0.13713 0.13774 0.15966 0.15990 0.16000 0.17306 0.20909 0.22266 0.22835 0.23242 0.23517 0.23553 0.24295 0.24419 0.24903 0.24985 0.24998 0.25000 0.25000 0.25013 0.25023 0.25234 0.25567 0.25639 0.26451 0.27059 0.27954 0.28470 0.29281 0.30544 0.31563 0.32286 0.32916 0.33136 0.33151 0.33211 0.33287 0.33409 0.33458 0.33531 0.33670 0.33860 0.33984 0.34038 0.34175 0.34271 0.35502 0.37809 0.41258 0.41529 0.44991 0.45185 0.45343 0.46023 0.51995 0.66175 0.96978 0.97139 0.97206 1.00040 1.03386 RFO step: Lambda=-4.82846825D-08. 1 2 0.00096633 0.00000037 0.00000023 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.36841 2.83553 2.62117 2.36905 2.43466 2.43320 2.43344 2.43407 2.82023 2.82098 2.95098 2.94894 2.93905 2.08009 2.98549 2.94222 2.90892 2.07810 2.97915 2.89988 2.09189 2.08657 2.08690 2.08638 2.08619 2.91811 2.09324 2.08702 2.08345 2.08569 2.83752 2.67309 2.67243 2.65947 2.06730 2.66140 2.06380 2.65937 2.66000 2.06550 2.05986 2.17731 2.05208 2.05380 2.17858 2.05220 2.05241 1.77619 1.76509 2.02320 1.89192 1.99266 1.98970 1.75558 1.85555 1.99430 1.76491 2.07406 1.98754 1.79888 1.96829 1.86602 2.02109 1.92425 1.87956 1.65488 1.97622 1.97840 1.96625 1.97593 1.90401 1.80462 1.93716 1.95275 1.93668 1.95357 1.87980 1.78165 1.95065 2.00577 1.90830 1.94139 1.87459 2.21614 2.21719 1.84958 1.91708 1.81273 1.89437 1.94717 1.96658 1.91904 2.17994 1.94072 2.16251 2.05666 2.12708 2.09944 2.07403 2.09978 2.10938 2.07141 2.11051 2.10125 2.07370 2.06823 2.14126 2.07657 2.06747 2.13915 2.04108 2.12144 2.12067 1.77858 -2.42000 -0.37855 -0.01881 3.11776 0.00734 -3.13362 -3.13505 0.00718 -0.00593 3.13534 3.13682 -0.00509 0.97098 -1.07429 3.02792 -0.97838 -3.02365 1.07856 -3.13942 1.09850 -1.08247 -0.58785 1.48966 -2.69318 1.26375 -2.94192 -0.84157 -2.78097 -0.70346 1.39689 0.65781 -1.37983 2.76130 -1.20148 3.04406 0.90201 2.84157 0.80392 -1.33813 0.63947 2.83149 -1.38915 -1.19351 0.99852 3.06105 2.88213 -1.20903 0.85350 -0.98141 1.07199 -3.04036 0.92357 2.97697 -1.13538 3.11206 -1.11772 1.05311 -1.83998 1.27792 2.61699 -0.54830 0.37163 -2.79365 -0.03106 -2.10891 2.07371 -2.18855 2.01679 -0.08378 1.95563 -0.12222 -2.22279 2.88057 0.88022 -1.28835 -1.33647 2.94636 0.77780 0.82599 -1.17437 2.94025 3.05096 -0.06692 -1.16423 2.00107 0.90320 -2.21468 3.12296 -0.02080 -0.02360 3.11583 3.13963 -0.00044 0.00017 -3.13990 -3.13736 0.00104 0.00201 3.14041 3.13867 -0.00259 -0.00445 3.13748 3.14029 -0.00196 0.00187 -3.14038 3.14063 -0.00099 -0.00031 3.14126 -3.13863 0.00298 0.00263 -3.13894 0.00003 0.00001 0.00004 0.00003 0.00002 0.00002 0.00002 0.00001 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 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-0.00029 -0.00033 -0.00033 -0.00021 -0.00025 -0.00025 -0.00028 -0.00036 -0.00041 -0.00025 -0.00034 -0.00038 -0.00029 -0.00038 -0.00042 -0.00028 -0.00032 -0.00026 -0.00023 -0.00027 -0.00021 -0.00024 -0.00029 -0.00022 0.00008 0.00002 0.00008 0.00021 0.00016 0.00022 -0.00004 -0.00010 -0.00004 -0.00053 -0.00033 -0.00061 -0.00041 -0.00040 -0.00020 0.00036 0.00040 0.00032 0.00035 0.00039 0.00031 0.00044 0.00048 0.00040 -0.00030 -0.00015 -0.00023 -0.00030 -0.00015 -0.00024 -0.00041 -0.00026 -0.00035 0.00063 0.00043 0.00077 0.00056 0.00071 0.00051 -0.00084 -0.00091 -0.00064 -0.00071 -0.00003 -0.00003 0.00004 0.00003 0.00011 0.00000 0.00004 -0.00007 -0.00009 -0.00007 -0.00008 -0.00007 -0.00013 -0.00009 -0.00003 0.00001 0.00010 0.00007 0.00006 0.00003 0.00004 0.00007 0.00002 0.00006 0.00005 0.00003 0.00008 0.00005 0.00003 0.00003 0.00002 0.00002 0.00017 0.00014 0.00003 -0.00002 0.00003 0.00000 -0.00006 0.00010 -0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 -0.00005 -0.00001 0.00003 -0.00004 -0.00004 0.00004 0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00002 -0.00002 0.00022 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00007 0.00003 -0.00004 0.00011 -0.00003 0.00001 0.00004 0.00018 0.00007 -0.00011 -0.00004 -0.00012 0.00001 0.00004 0.00008 -0.00008 -0.00006 0.00002 -0.00004 -0.00004 -0.00001 -0.00002 0.00005 0.00004 0.00000 -0.00001 -0.00009 -0.00003 0.00006 0.00007 0.00001 0.00013 -0.00004 0.00001 -0.00011 0.00000 0.00001 -0.00001 0.00001 -0.00018 -0.00002 0.00008 0.00002 0.00007 0.00003 -0.00001 -0.00004 0.00005 0.00007 -0.00009 0.00002 -0.00008 0.00001 0.00007 -0.00004 0.00001 0.00003 -0.00005 -0.00006 0.00011 -0.00006 -0.00007 0.00014 -0.00015 0.00005 0.00010 0.00040 0.00033 0.00038 -0.00062 -0.00026 -0.00012 -0.00015 -0.00009 -0.00012 -0.00019 -0.00019 -0.00011 -0.00012 0.00013 0.00018 0.00017 0.00003 0.00008 0.00006 0.00002 0.00007 0.00005 -0.00029 -0.00034 -0.00032 -0.00025 -0.00030 -0.00028 -0.00018 -0.00023 -0.00021 -0.00027 -0.00034 -0.00042 -0.00024 -0.00031 -0.00039 -0.00030 -0.00037 -0.00044 -0.00022 -0.00029 -0.00019 -0.00016 -0.00023 -0.00013 -0.00020 -0.00027 -0.00017 0.00004 -0.00003 0.00006 0.00022 0.00014 0.00023 -0.00006 -0.00014 -0.00005 -0.00044 -0.00035 -0.00050 -0.00041 -0.00029 -0.00020 0.00031 0.00034 0.00023 0.00030 0.00033 0.00022 0.00038 0.00042 0.00031 0.00012 0.00024 0.00014 0.00011 0.00023 0.00012 -0.00002 0.00011 0.00000 0.00052 0.00043 0.00068 0.00058 0.00062 0.00052 -0.00126 -0.00134 -0.00091 -0.00099 -0.00004 -0.00004 0.00005 0.00004 0.00015 0.00004 0.00006 -0.00004 -0.00011 -0.00010 -0.00011 -0.00010 -0.00016 -0.00013 -0.00005 -0.00002 0.00011 0.00007 0.00007 0.00004 0.00005 0.00009 0.00005 0.00008 2.36846 2.83556 2.62125 2.36910 2.43468 2.43323 2.43346 2.43409 2.82040 2.82112 2.95102 2.94891 2.93908 2.08009 2.98543 2.94232 2.90889 2.07809 2.97919 2.89990 2.09188 2.08653 2.08686 2.08636 2.08616 2.91814 2.09320 2.08701 2.08348 2.08565 2.83748 2.67313 2.67244 2.65944 2.06729 2.66136 2.06380 2.65937 2.66002 2.06547 2.06008 2.17730 2.05209 2.05380 2.17858 2.05222 2.05238 1.77612 1.76512 2.02316 1.89202 1.99263 1.98971 1.75562 1.85573 1.99437 1.76480 2.07402 1.98742 1.79889 1.96833 1.86610 2.02101 1.92419 1.87958 1.65484 1.97617 1.97839 1.96623 1.97598 1.90405 1.80462 1.93715 1.95267 1.93664 1.95363 1.87987 1.78166 1.95078 2.00574 1.90831 1.94128 1.87459 2.21615 2.21717 1.84959 1.91690 1.81271 1.89445 1.94719 1.96665 1.91906 2.17993 1.94068 2.16256 2.05673 2.12700 2.09946 2.07395 2.09979 2.10945 2.07137 2.11053 2.10128 2.07364 2.06817 2.14137 2.07651 2.06740 2.13928 2.04093 2.12149 2.12077 1.77898 -2.41967 -0.37816 -0.01943 3.11750 0.00723 -3.13377 -3.13514 0.00706 -0.00612 3.13515 3.13671 -0.00521 0.97111 -1.07411 3.02809 -0.97835 -3.02357 1.07863 -3.13940 1.09857 -1.08242 -0.58815 1.48932 -2.69350 1.26350 -2.94222 -0.84185 -2.78115 -0.70368 1.39668 0.65754 -1.38017 2.76088 -1.20173 3.04375 0.90162 2.84127 0.80356 -1.33857 0.63925 2.83120 -1.38935 -1.19367 0.99828 3.06092 2.88193 -1.20930 0.85333 -0.98137 1.07196 -3.04031 0.92379 2.97711 -1.13515 3.11200 -1.11786 1.05306 -1.84043 1.27757 2.61649 -0.54870 0.37134 -2.79385 -0.03075 -2.10857 2.07394 -2.18825 2.01712 -0.08356 1.95601 -0.12180 -2.22248 2.88069 0.88046 -1.28821 -1.33636 2.94659 0.77792 0.82597 -1.17426 2.94025 3.05148 -0.06649 -1.16355 2.00165 0.90382 -2.21416 3.12170 -0.02215 -0.02450 3.11484 3.13960 -0.00048 0.00022 -3.13986 -3.13721 0.00108 0.00207 3.14037 3.13856 -0.00269 -0.00455 3.13738 3.14013 -0.00209 0.00182 -3.14040 3.14073 -0.00092 -0.00024 3.14130 -3.13858 0.00307 0.00268 -3.13886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000010 0.004817 0.000966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.771742e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 5 6 7 8 9 10 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 15 17 17 18 19 19 20 20 21 21 22 23 24 16 17 18 18 8 9 8 9 22 23 13 14 15 25 12 13 16 26 14 17 27 28 29 30 31 16 32 33 34 35 19 20 21 23 36 22 37 24 24 38 1.2533 1.5005 1.3871 1.2536 1.2884 1.2876 1.2877 1.2881 1.4924 1.4928 1.5616 1.5605 1.5553 1.1007 1.5799 1.557 1.5393 1.0997 1.5765 1.5345 1.107 1.1042 1.1043 1.1041 1.104 1.5442 1.1077 1.1044 1.1025 1.1037 1.5016 1.4145 1.4142 1.4073 1.094 1.4084 1.0921 1.4073 1.4076 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 17 4 4 6 5 5 7 13 13 13 14 14 15 12 12 12 13 13 16 11 11 11 14 14 17 10 10 10 11 11 28 10 10 10 12 12 30 10 10 10 16 16 32 1 1 11 2 2 2 12 12 34 2 2 3 18 18 20 19 19 23 19 19 22 8 8 21 9 9 20 22 22 23 2 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 6 22 22 7 23 23 14 15 25 15 25 25 13 16 26 16 26 26 14 17 27 17 27 27 11 28 29 28 29 29 12 30 31 30 31 31 16 32 33 32 33 33 11 15 15 12 34 35 34 35 35 3 19 19 20 21 21 23 36 36 22 37 37 21 24 24 20 24 24 23 38 38 118.021 124.7505 117.5754 117.6741 124.8234 117.5823 117.5942 101.7682 101.1319 115.9208 108.3989 114.1708 114.0012 100.5874 106.315 114.2648 101.1222 118.835 113.8778 103.0682 112.7747 106.915 115.7999 110.2513 107.691 94.8174 113.2289 113.354 112.6579 113.2122 109.0915 103.3973 110.9912 111.8844 110.9634 111.9313 107.7048 102.0811 111.7638 114.9223 109.3375 111.2335 107.4063 126.9757 127.0355 105.9733 109.8407 103.8619 108.5392 111.5643 112.677 109.9526 124.9015 111.1951 123.9028 117.8379 121.8728 120.2891 118.8329 120.3087 120.8583 118.6833 120.9236 120.3929 118.814 118.5008 122.6852 118.9785 118.4574 122.5641 116.9451 121.5495 121.5054 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 18 18 18 17 17 4 4 6 6 5 5 7 7 14 14 14 15 15 15 25 25 25 13 13 13 15 15 15 25 25 25 13 13 13 14 14 14 25 25 25 13 13 13 16 16 16 26 26 26 12 12 12 16 16 16 26 26 26 12 12 13 13 26 26 11 11 11 17 17 17 27 27 27 11 11 11 14 14 14 27 27 27 10 10 32 32 33 33 2 2 3 3 18 18 21 21 18 18 20 20 19 19 36 36 19 19 37 37 8 8 21 21 9 9 20 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 17 17 17 18 18 22 22 22 22 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 12 34 35 3 19 21 24 21 24 20 24 20 24 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 16 32 33 16 32 33 16 32 33 14 17 27 14 17 27 14 17 27 10 28 29 10 28 29 10 28 29 1 15 1 15 1 15 10 30 31 10 30 31 10 30 31 2 34 35 2 34 35 2 34 35 1 11 1 11 1 11 20 21 20 21 23 36 23 36 22 37 22 37 9 24 9 24 8 24 8 24 23 38 23 38 22 38 22 101.9049 -138.6558 -21.6891 -1.0779 178.6344 0.4207 -179.5431 -179.625 0.4113 -0.3397 179.642 179.7267 -0.2916 55.633 -61.5523 173.4871 -56.057 -173.2422 61.7971 -179.8753 62.9395 -62.0212 -33.6816 85.3512 -154.3077 72.4078 -168.5593 -48.2183 -159.338 -40.3052 80.0359 37.6899 -79.0585 158.2109 -68.84 174.4116 51.6811 162.8098 46.0615 -76.6691 36.6388 162.2327 -79.5927 -68.3831 57.2108 175.3854 165.1337 -69.2724 48.9022 -56.2307 61.4204 -174.2001 52.9167 170.5678 -65.0526 178.3081 -64.0407 60.3388 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.398688 4.178638 5.836976 6.892680 7.947378 7.131205 8.360914 9.050807 9.271960 2.690234 2.724054 2.574038 0.000000 3.701955 5.912420 6.621858 9.795747 11.242894 11.588369 12.449187 10.354131 11.330659 2.241736 2.235856 3.433333 1.104339 3.436719 2.680041 2.694169 4.724670 6.691069 7.957502 8.967725 8.365264 9.683033 10.195563 10.554548 2.686869 2.711800 3.800178 1.799000 0.000000 5.084592 3.559880 3.890036 7.125081 7.676982 8.448135 8.768254 7.326652 7.703789 2.211000 3.237368 2.224802 2.884026 1.104064 3.494250 3.939356 3.341686 3.821691 4.748971 5.548138 5.288889 6.446971 6.655270 7.084530 2.506887 4.125612 2.358070 2.733567 3.912871 0.000000 4.177349 3.118773 2.614517 7.507878 6.992406 8.720112 8.420715 7.578923 7.226435 2.222203 3.231126 2.236994 3.384583 1.103965 2.697879 3.244809 2.682502 3.041369 4.306287 4.966134 5.217461 6.472344 6.275032 6.963624 2.751615 4.232982 3.007377 3.778933 4.312019 1.782983 0.000000 2.893652 6.024598 5.825587 10.622737 10.468330 12.160314 12.066960 10.940176 10.835148 2.218880 3.165963 3.997373 2.819417 3.511042 1.107697 2.178153 4.753897 6.374534 7.812703 8.550278 8.615142 9.968029 9.912263 10.589155 2.541638 4.004949 4.903364 3.859617 2.647809 4.372136 3.725869 0.000000 2.840838 4.854968 4.197857 9.607420 8.793953 10.953176 10.475683 9.769466 9.219837 2.255258 3.268838 3.416425 3.404868 2.769985 1.104402 2.199898 3.763701 4.926809 6.373422 6.980981 7.339324 8.663943 8.368523 9.156117 2.764561 4.248185 4.473208 4.341867 3.775833 3.756799 2.475927 1.782866 0.000000 3.337237 2.063908 3.717630 6.090198 8.277258 7.899771 9.155167 6.622786 8.107888 4.412058 2.789236 2.194095 4.228665 3.580037 4.319027 3.215778 1.102515 3.232870 4.374814 5.635456 4.582973 5.958414 6.784036 6.960589 5.473664 2.760539 2.551358 4.585358 5.024946 4.265843 3.751468 5.273946 4.493835 0.000000 2.990775 2.126678 2.402470 6.910130 7.335707 8.366581 8.609547 7.142099 7.431473 3.688369 2.990894 2.208832 4.151211 2.827437 3.347339 2.759399 1.103699 2.545273 4.009897 4.969410 4.757017 6.140867 6.303245 6.838488 4.648743 3.536318 3.086693 4.730218 4.969076 3.714361 2.511846 4.385112 3.128387 1.806702 0.000000 7.778798 4.051563 2.552770 6.093446 2.450781 6.096577 3.993480 5.389984 2.716561 6.934149 7.316263 5.870808 7.904414 5.544971 7.172605 7.349109 5.111150 2.695201 2.181642 1.093970 3.445507 3.897583 2.180987 3.456727 7.333860 7.984682 6.152169 8.055730 8.921456 5.559489 4.718443 8.199196 6.542275 5.884103 4.892371 0.000000 7.137728 2.416339 4.039144 2.436955 6.097229 3.982158 6.093895 2.704991 5.391338 6.686893 5.901712 4.496936 6.772118 5.213841 7.242857 6.694728 3.805010 2.788886 2.186326 3.447941 1.092116 2.175427 3.898546 3.453241 7.424505 6.025899 4.063995 6.571519 7.825002 5.100616 5.187880 8.330278 7.216045 3.954268 4.514384 4.355426 0.000000 10.880523 6.111957 6.204359 3.995679 3.993900 2.449650 2.446190 2.718021 2.716907 9.972981 9.847153 8.297588 10.482479 8.415459 10.570269 10.414942 7.603802 5.441493 3.940646 3.460215 3.462210 2.187412 2.187252 1.093014 10.427013 10.189109 8.000937 10.249251 11.583019 8.069323 8.018666 11.664181 10.233856 8.000329 7.927741 4.360739 4.355926 0.000000 0.4241952 0.0984091 0.0855587 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= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 11822 LenP2D= 37339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.20D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -1213.74035868777 -1213.72076525779 0.019593429984 -1208.52228891243 5.198476345352 -1213.82665956489 -5.304370652457 -1214.04176695294 -0.215107388051 -1214.11649472765 -0.074727774706 -1214.31669517641 -0.200200448761 -1214.37606242409 -0.059367247683 -1214.38643039084 -0.010367966748 -1214.38888580937 -0.002455418530 -1214.38953417592 -0.000648366555 -1214.38959712843 -0.000062952503 -1214.38963914794 -0.000042019515 -1214.38964894306 -0.000009795119 -1214.38966328520 -0.000014342133 -1214.38966755313 -0.000004267935 -1214.38985781686 -0.000190263733 -1214.38986386185 -0.000006044986 -1214.38985507999 0.000008781860 -1214.38986431713 -0.000009237142 -1214.38986494474 -0.000000627611 -1214.38986495228 -0.000000007542 -1214.38986495282 -0.000000000532 -1214.38986495289 -0.000000000076 -1214.38986495288 0.000000000012 -1214.38986495294 -0.000000000056 -1214.38986495 26 1.210693264824e+03 -6.821090717500e+03 2.405497209618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. 1.57728275e+00 6.37071769e-02 -8.05564098e-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 8 8 8 8 8 8 8 7 7 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 0.012577325 0.011056389 0.080307652 -0.008893218 0.013217475 0.001847493 0.018653201 -0.066727923 -0.000651681 0.065856451 0.069386978 0.023709332 0.036873173 -0.091681536 0.000819515 -0.095100986 0.015483760 -0.023769961 -0.093081040 0.025267197 -0.023129407 0.023259496 -0.068896235 -0.000100260 0.045017950 0.054350230 0.017989899 0.002209266 0.000941013 -0.001698745 0.006363670 0.001683142 -0.006158887 0.000923222 0.002688449 0.000247798 -0.000825907 -0.002552877 -0.000603049 -0.000566068 -0.009237358 -0.005432751 -0.000636084 -0.009321908 -0.007964964 -0.012225979 -0.001622820 -0.067695138 0.001622426 0.011535895 0.007962175 -0.022142911 0.049804388 0.000112055 0.001136634 -0.004976914 -0.000021801 -0.001877777 -0.014574988 -0.002167936 0.003044015 0.016731548 0.002237080 0.007632303 -0.015259914 0.000764647 0.011877262 0.010227931 0.004442435 -0.016435986 0.003582060 -0.004247792 0.000900772 -0.002175372 -0.002422829 -0.000702551 0.002225054 0.003894545 0.002733469 -0.001468503 0.005429117 -0.004541709 0.001472185 -0.003382797 0.005037169 -0.001018118 0.002809710 0.000153471 0.001159310 -0.003457094 0.001769715 0.001078454 0.000476500 0.003547619 0.002172903 0.000084591 -0.001975306 -0.000589327 0.002209782 0.006129795 -0.003406209 -0.001206715 0.001691536 0.000601605 -0.000995817 -0.001610648 0.006189078 0.000080993 -0.005102893 -0.005822033 -0.002009307 0.006709124 -0.001523009 0.001691612 0.095100986 0.025063946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1214.42702845090 -1214.42704821092 -0.000019760025 -1214.42704806627 0.000000144655 -1214.42704824005 -0.000000173784 -1214.42704828974 -0.000000049688 -1214.42704834325 -0.000000053509 -1214.42704834751 -0.000000004254 -1214.42704834776 -0.000000000252 -1214.42704834776 -0.000000000006 -1214.42704834783 -0.000000000068 -1214.42704835 10 1.209092138243e+03 -6.758673799048e+03 2.375416058101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.840627 -18.830476 -18.830377 -18.829338 -18.829234 -18.795633 -18.771022 -14.241387 -14.240254 -10.068423 -10.017422 -10.017157 -10.001526 -9.988198 -9.985525 -9.981198 -9.980566 -9.979177 -9.941387 -9.932922 -9.929134 -9.921205 -9.917892 -9.914380 -1.141043 -1.139966 -1.042048 -0.986417 -0.985413 -0.966849 -0.966002 -0.869743 -0.824034 -0.795847 -0.780171 -0.729945 -0.691978 -0.682096 -0.676996 -0.671113 -0.645161 -0.614225 -0.562168 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13254 0.85911 0.97958 0.85370 0.97263 1.32723 1.06670 0.34593 0.43570 0.21042 1.13238 0.85929 0.94688 0.90684 1.03755 1.15449 1.22744 0.24586 0.31964 0.44963 1.13254 0.85913 0.97590 0.86488 1.26035 1.07795 1.03452 0.40557 0.24678 0.37868 1.13278 0.85879 0.99395 0.92962 1.12978 1.11117 1.04100 0.32289 0.30392 0.36103 1.13278 0.85879 0.99444 0.93011 1.27938 0.95072 1.05086 0.40138 0.21691 0.36513 1.13278 0.85879 0.99417 0.93119 0.89194 1.36976 1.01941 0.19306 0.44127 0.34838 1.13278 0.85879 0.99410 0.93127 0.91007 1.34989 1.02126 0.20304 0.43099 0.34939 1.15966 0.83046 0.89457 0.64800 0.95164 0.99534 0.96240 0.07961 0.16559 0.29155 1.15966 0.83046 0.89488 0.64576 0.96773 0.97786 0.96398 0.11743 0.12523 0.29372 1.17437 0.81415 0.72416 0.58026 0.85069 0.85882 0.88995 0.02815 0.05154 0.15485 1.17434 0.81403 0.72430 0.62259 0.83584 0.90694 0.87769 0.05171 0.23150 0.07929 1.17436 0.81410 0.72432 0.57932 0.84300 0.90111 0.86000 0.01496 0.10908 0.04293 1.17432 0.81418 0.72256 0.65139 0.91289 0.87039 0.86608 0.23956 0.11147 0.14276 1.17430 0.81420 0.72015 0.66526 0.87324 0.88238 0.90169 0.10350 0.16334 0.21774 1.17427 0.81415 0.72532 0.64863 0.92363 0.89813 0.85675 0.25670 0.16540 0.07703 1.17472 0.81377 0.79336 0.37820 0.65300 0.90366 0.86826 0.17040 0.07926 0.03221 1.17444 0.81402 0.74727 0.67952 0.66487 0.99940 0.91349 0.03224 0.23591 0.12828 1.17457 0.81385 0.80260 0.22699 0.88419 0.82457 0.75170 0.07229 0.08335 0.15577 1.17434 0.81384 0.75383 0.49134 0.88933 0.92416 0.79679 -0.06520 -0.28968 0.21597 1.17439 0.81388 0.75737 0.61858 0.89705 0.98751 0.72112 0.14571 0.19695 0.17431 1.17439 0.81386 0.75700 0.62244 0.91752 0.96465 0.72437 0.13070 0.19020 0.17627 1.17439 0.81391 0.76697 0.36805 0.93143 0.79646 0.84774 -0.22658 -0.10370 0.19310 1.17439 0.81392 0.76733 0.36943 0.88238 0.84966 0.84359 -0.16162 -0.16873 0.19680 1.17437 0.81393 0.75705 0.61667 0.97009 0.90689 0.73955 0.17144 0.16018 0.17837 0.51793 0.23419 0.51423 0.20230 0.51491 0.21898 0.51387 0.25189 0.51388 0.24227 0.51609 0.24815 0.51268 0.23747 0.50566 0.23664 0.50775 0.24128 0.51313 0.23676 0.50895 0.23449 0.49802 0.17131 0.49972 0.16931 0.49506 0.16354 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 O O O O O O O N N 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 -0.183549 -0.279997 -0.236305 -0.184934 -0.180509 -0.180741 -0.181567 0.021183 0.023276 -0.126939 -0.318230 -0.063186 -0.505583 -0.515810 -0.540007 0.133137 -0.389435 0.210099 0.295267 -0.486874 -0.471398 0.438240 0.432858 -0.488536 0.247885 0.283472 0.266115 0.234237 0.243849 0.235766 0.249847 0.257701 0.250970 0.250102 0.256563 0.330673 0.330967 0.341391 0.00000 1.87591286e+00 3.90561561e-01 -9.17163152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7681 0.9927 -2.3312 5.3995 -155.4165 -161.2847 -144.4093 1.4237 -23.9020 2.5829 -1.7130 -7.5812 9.2942 1.4237 -23.9020 2.5829 118.0406 23.2567 7.4321 84.4720 28.8498 -44.3924 -72.6107 20.5023 29.5817 14.5791 -12788.4455 -2733.5558 -871.3961 -37.1666 -1383.0301 168.1014 8.9757 -765.9831 15.1825 -2766.2030 -2445.6599 -525.4914 18.2938 -288.9732 69.4071 0 -1214.4270483 7.203E-9 2.087E-5 -1.2735637,-5.6364733,6.9100371,1.0584751,-17.7705353,1.920335 C01 [X(C15H14N2O7)] 1.8759129 0.3905616 -0.9171632 @ 0.000005511 0.000006894 0.000033607 0.000039582 0.000010873 -0.000027838 0.000020494 -0.000028708 -0.000000500 0.000010915 0.000011891 -0.000005800 0.000010993 -0.000021170 0.000004344 -0.000015336 -0.000003117 -0.000013311 -0.000009262 0.000003183 -0.000004314 -0.000012004 0.000026153 -0.000009249 -0.000018925 -0.000020765 0.000001972 -0.000015560 -0.000019240 0.000016155 -0.000054578 -0.000005954 0.000015380 0.000014763 0.000042450 -0.000005241 0.000034011 0.000011773 -0.000020507 -0.000016016 -0.000007898 -0.000009938 0.000034685 -0.000010489 -0.000007993 0.000006350 0.000019852 -0.000026555 0.000008109 -0.000014304 0.000026754 -0.000076650 0.000016319 0.000013040 0.000015589 -0.000004972 -0.000003901 -0.000028044 -0.000036118 -0.000010148 -0.000000715 0.000023503 -0.000005183 0.000041849 -0.000075133 0.000008475 0.000068757 0.000045430 0.000019730 -0.000057440 0.000010132 -0.000020898 0.000000386 0.000001620 0.000002317 0.000006492 -0.000003424 0.000000759 -0.000007545 -0.000008393 -0.000005313 -0.000000591 -0.000010134 0.000006538 -0.000012528 -0.000002826 -0.000002821 0.000007301 0.000000492 0.000005162 0.000011703 0.000001161 0.000000144 -0.000015120 0.000001035 0.000014078 -0.000003021 0.000009766 0.000008223 -0.000000761 0.000012782 0.000004506 -0.000002040 0.000016810 -0.000001316 0.000003233 0.000003372 0.000005517 -0.000001914 -0.000001178 -0.000004325 0.000007326 -0.000001668 -0.000001547 320.1696999999998 AuxInfo=1/0/N:14,13,15,20,21,24,17,10,19,12,23,22,11,16,18,9,8,1,3,5,7,4,6,2/E:(4,5)(11,12)(16,17)(20,21,22,23)/CRV:4.3,5.3,6.3,9.3,11.3,12.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:38O1OO1O1O1O1O1NNCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;;s11;s10s11;s10s12;s10;s1s11s15;s2s12;s2s3;s18;s19;s19;s8s21;s9s20;s22s23;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000281948 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H14N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.1696999999998 0 1 AuxInfo=1/0/N:14,13,15,20,21,24,17,10,19,12,23,22,11,16,18,9,8,1,3,5,7,4,6,2/E:(4,5)(11,12)(16,17)(20,21,22,23)/CRV:4.3,5.3,6.3,9.3,11.3,12.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:38O1OO1O1O1O1O1NNCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;;s11;s10s11;s10s12;s10;s1s11s15;s2s12;s2s3;s18;s19;s19;s8s21;s9s20;s22s23;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16564.inp" -scrdir="/scratch/" chk=000281948-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 000281948 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 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000074 0.090554 0.027459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.869545e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1959.7385690733 268 632 268 87 87 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 38 38 38 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 0 320.1696999999998 AuxInfo=1/0/N:14,13,15,20,21,24,17,10,19,12,23,22,11,16,18,9,8,1,3,5,7,4,6,2/E:(4,5)(11,12)(16,17)(20,21,22,23)/CRV:4.3,5.3,6.3,9.3,11.3,12.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:38O1OO1O1O1O1O1NNCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;;s11;s10s11;s10s12;s10;s1s11s15;s2s12;s2s3;s18;s19;s19;s8s21;s9s20;s22s23;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850163 0.000000 5.230565 2.342102 0.000000 9.379743 4.828152 6.386513 0.000000 10.199230 6.390169 4.982583 7.159055 0.000000 11.104939 6.310446 7.240444 2.282419 6.336205 0.000000 11.586425 7.193870 6.444793 6.334700 2.282791 4.878815 0.000000 9.837366 5.066768 6.182343 1.288365 6.110884 1.287719 5.095852 0.000000 10.389315 6.153832 5.206131 6.111299 1.287595 5.097993 1.288053 4.984813 0.000000 3.637712 4.628027 4.748304 8.866893 9.185534 10.364583 10.549507 9.174099 9.388744 0.000000 2.502227 3.890747 4.935044 7.980394 9.729487 9.813081 10.833915 8.542686 9.722745 2.295878 0.000000 3.405882 2.483818 3.649945 6.675063 8.255719 8.371705 9.281008 7.117805 8.190456 2.461824 1.579855 0.000000 3.565190 4.892089 5.665713 8.769635 10.220131 10.514676 11.369989 9.286620 10.266407 1.561593 1.556958 2.413286 0.000000 4.025364 3.244856 3.469465 7.424373 7.819694 8.836236 9.063160 7.657967 7.926141 1.560510 2.471358 1.576499 2.422350 0.000000 2.507331 4.929868 4.771177 9.557093 9.483937 11.067105 11.022436 9.848950 9.798730 1.555277 2.462187 3.000350 2.407338 2.527088 0.000000 1.253309 4.402210 4.820492 8.947226 9.769628 10.651111 11.131587 9.386807 9.940714 2.410135 1.539333 2.496363 2.391299 2.912078 1.544200 0.000000 3.368469 1.500496 2.824966 6.129002 7.543310 7.763697 8.569737 6.501250 7.464908 3.665209 2.593795 1.534549 3.810508 2.635530 3.702512 2.951846 0.000000 5.516802 1.387062 1.253648 5.160574 5.089767 6.170469 6.129354 5.046274 4.995648 5.027781 4.834388 3.384796 5.661677 3.576375 5.273037 5.070708 2.476082 0.000000 6.977896 2.384243 2.434392 4.182723 4.186228 4.808686 4.809717 3.790725 3.793269 6.306377 6.129759 4.607756 6.887160 4.778026 6.710514 6.521639 3.790093 1.501553 0.000000 7.944348 3.683262 2.869214 5.022200 2.772276 5.026949 3.648208 4.296025 2.498937 7.116561 7.260497 5.745014 7.907845 5.626773 7.478844 7.494807 4.966113 2.497853 1.414536 0.000000 7.591206 2.751449 3.702899 2.769128 5.025713 3.647797 5.028320 2.497347 4.299316 6.976136 6.488503 4.991850 7.286085 5.439714 7.510638 7.134592 4.247947 2.548947 1.414187 2.453307 0.000000 8.996535 4.159552 4.861369 2.380609 4.779434 2.381304 4.167379 1.492402 3.766714 8.268492 7.860766 6.354044 8.594139 6.716537 8.864887 8.536450 5.656254 3.822996 2.428014 2.803626 1.408351 0.000000 9.289683 4.813254 4.275010 4.779675 2.380403 4.169494 2.380932 3.766769 1.492799 8.383480 8.494694 6.947870 9.114666 6.864486 8.837652 8.832578 6.201913 3.790206 2.429316 1.407332 2.806521 2.399385 0.000000 9.795054 5.045688 5.133047 3.643857 3.643436 2.763678 2.761842 2.492396 2.492461 8.932335 8.796479 7.247569 9.457452 7.375104 9.492872 9.331018 6.530926 4.348547 2.847633 2.468694 2.470724 1.407280 1.407612 0.000000 4.594904 5.481071 5.357687 9.548056 9.443034 10.927258 10.861878 9.786297 9.713788 1.100738 3.344124 3.448216 2.270014 2.247995 2.241251 3.406410 4.666398 5.722457 6.911504 7.585770 7.629812 8.850898 8.812316 9.417885 0.000000 2.763296 4.240386 5.641056 7.930237 10.404522 9.914129 11.365686 8.633492 10.301083 3.356741 1.099682 2.265651 2.298897 3.470313 3.439065 2.224696 2.982924 5.375613 6.587103 7.821772 6.755555 8.108872 8.996897 9.162055 4.362594 0.000000 4.329772 2.598436 4.229727 6.008110 8.445077 7.812785 9.219864 6.566653 8.223884 3.155140 2.176931 1.106981 2.768700 2.217855 3.976468 3.445665 2.147713 3.667731 4.612677 5.845496 4.700864 5.987940 6.902957 7.003233 4.006865 2.504289 0.000000 4.550700 5.011092 6.018403 8.372488 10.294470 10.130911 11.270469 8.935935 10.237610 2.240058 2.228860 2.664701 1.104164 2.692113 3.422184 3.398688 4.178638 5.836977 6.892680 7.947378 7.131205 8.360914 9.050807 9.271960 2.690234 2.724054 2.574039 0.000000 3.701954 5.912420 6.621858 9.795746 11.242893 11.588369 12.449187 10.354131 11.330659 2.241736 2.235855 3.433332 1.104339 3.436719 2.680041 2.694169 4.724669 6.691069 7.957502 8.967725 8.365263 9.683033 10.195563 10.554547 2.686869 2.711799 3.800178 1.798999 0.000000 5.084592 3.559880 3.890036 7.125081 7.676981 8.448135 8.768253 7.326652 7.703788 2.211001 3.237368 2.224802 2.884026 1.104063 3.494251 3.939356 3.341686 3.821691 4.748970 5.548138 5.288888 6.446970 6.655269 7.084529 2.506887 4.125611 2.358070 2.733568 3.912871 0.000000 4.177349 3.118773 2.614518 7.507878 6.992406 8.720112 8.420715 7.578924 7.226435 2.222203 3.231125 2.236994 3.384583 1.103965 2.697880 3.244810 2.682502 3.041370 4.306287 4.966134 5.217460 6.472344 6.275032 6.963624 2.751615 4.232982 3.007377 3.778933 4.312019 1.782983 0.000000 2.893651 6.024598 5.825588 10.622737 10.468331 12.160314 12.066961 10.940176 10.835148 2.218880 3.165962 3.997373 2.819417 3.511042 1.107697 2.178153 4.753897 6.374535 7.812703 8.550279 8.615142 9.968029 9.912263 10.589155 2.541638 4.004949 4.903365 3.859616 2.647809 4.372137 3.725870 0.000000 2.840837 4.854969 4.197857 9.607420 8.793954 10.953176 10.475683 9.769467 9.219837 2.255257 3.268838 3.416425 3.404868 2.769986 1.104402 2.199898 3.763701 4.926810 6.373422 6.980981 7.339324 8.663943 8.368523 9.156116 2.764562 4.248184 4.473209 4.341867 3.775833 3.756799 2.475927 1.782866 0.000000 3.337237 2.063909 3.717631 6.090199 8.277259 7.899772 9.155168 6.622786 8.107888 4.412058 2.789236 2.194096 4.228665 3.580038 4.319028 3.215777 1.102516 3.232870 4.374815 5.635456 4.582973 5.958415 6.784036 6.960589 5.473665 2.760538 2.551358 4.585358 5.024945 4.265844 3.751468 5.273946 4.493835 0.000000 2.990775 2.126678 2.402471 6.910130 7.335707 8.366581 8.609547 7.142099 7.431473 3.688368 2.990894 2.208832 4.151210 2.827438 3.347339 2.759399 1.103698 2.545273 4.009897 4.969410 4.757017 6.140867 6.303245 6.838488 4.648743 3.536318 3.086693 4.730218 4.969076 3.714360 2.511846 4.385112 3.128387 1.806702 0.000000 7.778798 4.051563 2.552770 6.093446 2.450780 6.096577 3.993479 5.389984 2.716561 6.934149 7.316263 5.870808 7.904413 5.544972 7.172606 7.349109 5.111151 2.695201 2.181642 1.093970 3.445507 3.897583 2.180987 3.456727 7.333860 7.984682 6.152169 8.055731 8.921456 5.559488 4.718443 8.199196 6.542276 5.884104 4.892371 0.000000 7.137729 2.416339 4.039144 2.436954 6.097229 3.982158 6.093895 2.704991 5.391338 6.686894 5.901713 4.496937 6.772119 5.213842 7.242858 6.694729 3.805011 2.788886 2.186326 3.447941 1.092116 2.175427 3.898546 3.453241 7.424506 6.025899 4.063995 6.571520 7.825002 5.100616 5.187881 8.330279 7.216046 3.954269 4.514384 4.355427 0.000000 10.880523 6.111957 6.204358 3.995678 3.993900 2.449650 2.446190 2.718021 2.716908 9.972981 9.847152 8.297589 10.482478 8.415459 10.570269 10.414942 7.603803 5.441493 3.940646 3.460214 3.462210 2.187412 2.187252 1.093014 10.427013 10.189108 8.000937 10.249251 11.583019 8.069323 8.018666 11.664182 10.233856 8.000330 7.927740 4.360739 4.355925 0.000000 C15H14N2O7 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 0 320.1696999999998 AuxInfo=1/0/N:14,13,15,20,21,24,17,10,19,12,23,22,11,16,18,9,8,1,3,5,7,4,6,2/E:(4,5)(11,12)(16,17)(20,21,22,23)/CRV:4.3,5.3,6.3,9.3,11.3,12.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:38O1OO1O1O1O1O1NNCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;;s11;s10s11;s10s12;s10;s1s11s15;s2s12;s2s3;s18;s19;s19;s8s21;s9s20;s22s23;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4241952 0.0984091 0.0855587 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= 14878 NPrTT= 77574 LenC2= 11822 LenP2D= 37339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.20D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -1213.72654622676 -1213.71513546611 0.011410760654 -1208.41657799831 5.298557467795 -1213.69388146104 -5.277303462731 -1213.44940982366 0.244471637383 -1214.37735878126 -0.927948957599 -1214.38555275601 -0.008193974752 -1214.41233115908 -0.026778403066 -1214.42318108485 -0.010849925768 -1214.42633077466 -0.003149689816 -1214.42677803717 -0.000447262511 -1214.42681353683 -0.000035499659 -1214.42682161130 -0.000008074468 -1214.42691726860 -0.000095657297 -1214.42686244573 0.000054822866 -1214.42692957992 -0.000067134190 -1214.42692649896 0.000003080957 -1214.42693019551 -0.000003696543 -1214.42693345285 -0.000003257342 -1214.42693358216 -0.000000129314 -1214.42693359009 -0.000000007922 -1214.42693359133 -0.000000001244 -1214.42693359207 -0.000000000739 -1214.42693359214 -0.000000000069 -1214.42693359220 -0.000000000059 -1214.42693359 25 1.209092610070e+03 -6.758674313638e+03 2.375416200903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 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= 670000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 6.05D+02 1.09D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.51D+03 9.36D+00. 114 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.14D+00 1.65D-01. 114 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.66D-03 4.19D-03. 93 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 4.41D-07 1.00D-04. 24 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.91D-11 4.41D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 5.69D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 575 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.306 -1.482 215.175 16.354 0.406 123.986 520.111 12.453 487.097 62.113 6.521 219.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4780.400S 2018-04-25T11:09:46.000+02:00 -18.84063 -18.83047 -18.83038 -18.82934 -18.82924 -18.79563 -18.77102 -14.24139 -14.24025 -10.06842 -10.01742 -10.01716 -10.00151 -9.98820 -9.98553 -9.98120 -9.98057 -9.97919 -9.94138 -9.93291 -9.92912 -9.92119 -9.91788 -9.91438 -1.14104 -1.13997 -1.04205 -0.98642 -0.98541 -0.96685 -0.96600 -0.86975 -0.82402 -0.79585 -0.78017 -0.72995 -0.69198 -0.68210 -0.67700 -0.67111 -0.64516 -0.61422 -0.56217 -0.55382 -0.54144 -0.53222 -0.52198 -0.50330 -0.50125 -0.49920 -0.49621 -0.49182 -0.48986 -0.48379 -0.46908 -0.46721 -0.45464 -0.44370 -0.43665 -0.43021 -0.42015 -0.41224 -0.39616 -0.39166 -0.38767 -0.38258 -0.37146 -0.36692 -0.35424 -0.34311 -0.33558 -0.33360 -0.32821 -0.30902 -0.30503 -0.30310 -0.30208 -0.29556 -0.29516 -0.29268 -0.28848 -0.28259 -0.28242 -0.26832 -0.26646 -0.26451 -0.20898 -0.17060 -0.16647 -0.13002 -0.07919 -0.07669 -0.03692 0.00600 0.02292 0.04803 0.05481 0.05641 0.07114 0.08300 0.09111 0.09953 0.10071 0.10260 0.10568 0.10993 0.11586 0.11773 0.11957 0.12539 0.12901 0.13211 0.14364 0.14869 0.14963 0.15593 0.16528 0.17768 0.17818 0.17929 0.18761 0.19318 0.20221 0.20617 0.21147 0.22142 0.22309 0.23155 0.23452 0.23640 0.24581 0.25340 0.25581 0.26277 0.26853 0.27746 0.27958 0.28257 0.28474 0.28824 0.29764 0.30757 0.32171 0.32932 0.33158 0.34468 0.34627 0.35099 0.35487 0.36422 0.37230 0.37453 0.38280 0.38639 0.39956 0.40461 0.41051 0.41378 0.41771 0.42148 0.43252 0.43553 0.44698 0.46501 0.47614 0.48543 0.49299 0.49686 0.50307 0.50368 0.50839 0.51165 0.51800 0.52501 0.52877 0.53212 0.54224 0.55231 0.56062 0.57547 0.59829 0.60799 0.61323 0.63432 0.63604 0.64487 0.64808 0.65164 0.66498 0.67784 0.70325 0.71433 0.72846 0.73289 0.74072 0.75298 0.77337 0.78709 0.79731 0.82017 0.83029 0.83637 0.86150 0.86427 0.88588 0.89306 0.90720 0.92625 0.94391 0.96494 0.97119 0.98515 0.99661 0.99955 1.02637 1.03061 1.03603 1.04690 1.07426 1.07913 1.10382 1.12876 1.15587 1.16009 1.17355 1.20735 1.22909 1.24784 1.25398 1.26972 1.29857 1.31889 1.34644 1.37385 1.39352 1.39986 1.44258 1.52227 1.53766 1.66768 1.71046 1.72133 1.74705 1.76881 22.20454 22.41228 22.46050 22.50423 22.51703 22.53306 22.56026 22.58956 22.62055 22.62962 22.63045 22.63727 22.64639 22.65508 22.71878 31.30046 31.32843 41.41780 41.42317 41.49074 41.52001 41.52619 41.53942 41.54888 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 O O O O O O O N N 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 -0.183576 -0.280033 -0.236330 -0.184932 -0.180515 -0.180743 -0.181563 0.021185 0.023262 -0.126983 -0.318196 -0.062746 -0.505418 -0.515919 -0.539822 0.133113 -0.389598 0.210205 0.295293 -0.487080 -0.471225 0.438155 0.432903 -0.488440 0.247863 0.283411 0.265972 0.234161 0.243803 0.235760 0.249827 0.257648 0.250902 0.250111 0.256551 0.330749 0.330911 0.341333 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 O O O O O O O N N C C C C C C C C C C C C C C C -0.183576 -0.280033 -0.236330 -0.184932 -0.180515 -0.180743 -0.181563 0.021185 0.023262 0.120881 -0.034785 0.203225 -0.027454 -0.030332 -0.031272 0.133113 0.117064 0.210205 0.295293 -0.156331 -0.140314 0.438155 0.432903 -0.147107 0.00000 -1.74717847e+00 4.24188404e-01 1.13113765e+00 2.67306322e+02 -1.48174636e+00 2.15175103e+02 1.63544917e+01 4.05847987e-01 1.23985790e+02 -14.0663 -8.3739 -5.1312 -0.0004 0.0005 0.0008 9.8892 18.2164 23.5732 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.3100 17.1137 23.3616 50.3453 50.9493 64.7473 69.1672 88.4682 103.9981 124.3283 142.2189 183.6738 197.1886 215.3848 223.2339 275.7608 314.0545 332.2805 352.1891 360.4168 400.6604 404.2906 417.4638 462.6925 465.7221 477.5714 496.1243 503.5979 513.0089 577.8970 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