Gaussian 09 GINC-KIMIK2065 CBGUSER 000100154 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.1889999999998 0 1 AuxInfo=1/0/N:24,21,22,23,16,19,8,15,12,11,10,9,7,18,20,13,14,17,1,6,5,2,3,4/E:(2,3)(9,10)(16,17)(22,23)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s9;s2s12;s3s11;s10;s10;s4s13s14;s6s15;s16;s5s18s19;s2;s3;s4;s5;s7;s8;s8;s11;s12;s15;s16;s1;s19;s21;s21;s21;s22;s22;s22;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2226.inp" -scrdir="/scratch/" chk=000100154.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100154 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 16 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 7 32 13 21 14 22 17 23 20 24 18 40 8 9 25 10 26 27 11 12 15 16 14 28 13 29 17 17 18 30 19 31 20 20 33 34 35 36 37 38 39 41 42 43 44 45 46 1.429 0.9724 1.3623 1.4262 1.3622 1.4263 1.3634 1.4257 1.3622 1.4262 1.3623 0.9727 1.5444 1.5124 1.0972 1.4914 1.0982 1.0994 1.3844 1.3844 1.3949 1.395 1.3949 1.0864 1.3949 1.0839 1.3948 1.3949 1.3948 1.0863 1.3948 1.0868 1.3948 1.3949 1.0867 1.095 1.0954 1.0954 1.0945 1.0934 1.0947 1.0946 1.0946 1.0935 1.0946 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 13 14 17 20 18 1 1 1 8 8 9 7 7 7 10 10 26 7 7 11 8 8 15 9 9 14 9 9 13 2 2 12 3 3 11 10 10 18 10 10 19 4 4 13 6 6 15 16 16 20 5 5 18 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 41 41 42 5 5 5 44 44 45 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 32 21 22 23 24 40 8 9 25 9 25 25 10 26 27 26 27 27 11 12 12 15 16 16 14 28 28 13 29 29 12 17 17 11 17 17 18 30 30 19 31 31 13 14 14 15 20 20 20 33 33 18 19 19 34 35 36 35 36 36 37 38 39 38 39 39 41 42 43 42 43 43 44 45 46 45 46 46 107.5248 117.0319 117.0324 116.996 117.0296 108.5387 109.4645 108.3531 106.6449 113.1406 108.9999 110.0306 114.051 111.0018 108.5949 110.0688 109.267 103.283 119.2466 119.2409 121.5125 120.0104 119.9933 119.9963 119.2373 121.3672 119.3909 119.246 117.4746 123.2794 119.404 120.5952 120.0008 119.4133 120.5789 120.0077 120.002 120.8139 119.1736 120.003 120.7113 119.2856 120.0076 119.9966 119.9956 119.4591 120.5427 119.9982 119.994 119.6077 120.3982 120.5567 119.4369 120.0064 107.0819 111.6424 111.6371 106.824 106.8137 112.4497 110.6194 108.2705 110.4867 108.6661 110.0641 108.6722 110.6249 110.6111 108.2516 110.0489 108.6211 108.617 110.38 110.8295 108.2622 110.0154 108.648 108.6416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 21 21 13 13 13 22 22 14 14 14 23 23 17 17 17 24 24 20 20 20 40 40 1 1 1 9 9 9 25 25 25 1 1 8 8 25 25 7 7 26 26 27 27 7 7 12 12 7 7 11 11 8 8 16 16 8 8 15 15 9 9 28 28 9 9 29 29 2 2 12 12 3 3 11 11 10 10 30 30 10 10 31 31 6 6 15 15 16 16 33 33 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 13 13 21 21 21 14 14 22 22 22 17 17 23 23 23 20 20 24 24 24 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 9 25 12 17 34 35 36 11 17 37 38 39 13 14 41 42 43 18 19 44 45 46 15 20 10 26 27 10 26 27 10 26 27 11 12 11 12 11 12 15 16 15 16 15 16 14 28 14 28 13 29 13 29 18 30 18 30 19 31 19 31 3 17 3 17 2 17 2 17 4 14 4 14 4 13 4 13 6 20 6 20 20 33 20 33 5 19 5 19 5 18 5 18 57.8786 -178.3147 -59.9005 0.0886 -179.9978 179.959 63.3637 -63.4612 -90.111 89.9896 -60.7313 -179.7001 61.4012 -89.8453 89.9992 61.0598 -61.1419 179.9655 90.0013 -89.9831 63.4789 -58.6617 -177.7189 -177.5408 2.5072 -176.3565 58.6247 -54.2567 62.6981 -62.3207 -175.2022 -60.0611 174.9201 62.0387 -64.405 115.6275 57.1676 -122.7998 179.3527 -0.6147 -89.996 90.0452 35.5171 -144.4418 148.2744 -31.6844 -179.9656 0.8201 0.0011 -179.2133 179.978 0.0062 0.0113 -179.9605 -179.9621 -1.1465 -0.0033 178.8123 179.9541 -0.1732 -0.0047 179.868 -179.906 -0.0059 -0.6759 179.2241 179.8953 -0.0187 -0.1346 179.9513 -0.0544 -179.899 179.8586 0.014 0.0527 179.8973 -179.8462 -0.0016 -179.9462 0.006 1.2188 -178.8289 0.01 179.9996 -179.8645 0.1251 -0.0334 179.9509 -179.9851 -0.0008 179.9773 -0.0072 -0.0123 -179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15424 LenP2D= 47703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.55D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00264 0.00358 0.00544 0.00770 0.01045 0.01322 0.01348 0.01401 0.01581 0.01649 0.01788 0.02012 0.02120 0.02158 0.02161 0.02165 0.02175 0.02181 0.02186 0.02190 0.02205 0.02236 0.02250 0.02262 0.02282 0.02349 0.02422 0.02557 0.02794 0.03089 0.04168 0.05327 0.05541 0.05896 0.08241 0.09601 0.10118 0.10169 0.10213 0.10329 0.10736 0.10766 0.10796 0.10799 0.13034 0.14209 0.15589 0.15805 0.15901 0.15963 0.15992 0.15997 0.16001 0.16005 0.16011 0.16030 0.16042 0.16044 0.16121 0.16147 0.16163 0.16256 0.16521 0.16944 0.18150 0.20736 0.21163 0.22661 0.23392 0.23553 0.23654 0.24233 0.24439 0.24670 0.24928 0.25058 0.25113 0.25147 0.25534 0.27751 0.29016 0.30076 0.30680 0.32465 0.33062 0.33546 0.33791 0.33906 0.33998 0.34085 0.34147 0.34236 0.34277 0.34280 0.34292 0.34386 0.34415 0.34420 0.34544 0.34825 0.34884 0.35204 0.35244 0.35271 0.35493 0.35899 0.37496 0.39008 0.39508 0.41891 0.42091 0.42340 0.42547 0.42978 0.44036 0.45410 0.46335 0.46360 0.46670 0.46945 0.47782 0.48035 0.48853 0.50769 0.51324 0.52648 0.52963 0.53059 0.54007 0.55772 0.57316 RFO step: Lambda=-6.83622179D-08. 1 2 3 0.00160344 0.00000132 0.00000000 0.00000086 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.78458 1.87172 2.65972 2.77248 2.66208 2.79414 2.66428 2.79554 2.67044 2.76522 2.64771 1.87927 2.97083 2.87956 2.10168 2.87245 2.08778 2.09740 2.66357 2.67679 2.68277 2.67802 2.67151 2.06318 2.67035 2.06616 2.69704 2.68700 2.65379 2.06763 2.67712 2.07205 2.69134 2.65901 2.06818 2.07944 2.09069 2.09307 2.08342 2.08069 2.09366 2.08425 2.09124 2.08068 2.09157 2.09184 2.07824 1.90043 2.04711 2.03866 2.01979 2.05099 1.88972 1.91033 1.86527 1.91666 1.97661 1.88212 1.91271 1.98961 1.88255 1.87068 1.94613 1.89655 1.87354 2.10240 2.09060 2.08943 2.11173 2.09829 2.07292 2.10037 2.10324 2.07870 2.09705 2.08805 2.09795 2.16268 2.01688 2.10355 2.03984 2.13627 2.10525 2.10068 2.11186 2.07043 2.11784 2.08694 2.07837 2.13644 2.07634 2.06949 2.09499 2.08942 2.09875 2.07971 2.09281 2.11066 1.97424 2.21266 2.09629 1.83142 1.93692 1.94540 1.91759 1.91127 1.91937 1.93604 1.83345 1.92142 1.93375 1.92215 1.91532 1.92801 1.92421 1.83510 1.92702 1.92786 1.91978 1.93604 1.93640 1.84151 1.91530 1.91700 1.91642 0.91800 3.06474 -1.14504 0.19336 -2.96086 3.04611 0.97582 -1.16994 -2.19472 1.01154 -1.02560 -3.11588 1.10639 -1.08378 2.10451 1.10230 -1.03234 -3.10085 -3.11133 0.03055 1.05696 -1.07664 3.13200 -3.09651 0.05257 -2.88386 1.22805 -0.78449 1.32013 -0.85115 -2.86369 -0.79942 -2.97070 1.29995 -0.45086 2.73281 1.65408 -1.44543 -2.52684 0.65683 -1.57191 1.54596 0.56488 -2.60043 2.62648 -0.53884 -3.11977 0.06718 -0.02023 -3.11647 3.09016 -0.03386 -0.00967 -3.13369 3.09968 -0.01968 -0.01853 -3.13789 -3.11344 0.03854 0.00496 -3.12625 -3.06490 0.01325 0.03197 3.11013 -3.10807 0.04674 0.01585 -3.11252 0.00570 3.10077 3.13513 -0.05299 -0.08881 3.09767 3.11981 0.02310 -3.11288 0.02119 0.00701 3.14108 0.00595 -3.13244 3.13720 -0.00118 -0.01726 3.12406 3.13183 -0.01003 3.13781 -0.00347 -0.00702 3.13488 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00004 0.00000 0.00006 0.00001 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00006 -0.00001 -0.00002 0.00007 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00051 0.00047 0.00053 0.00026 0.00030 -0.00019 -0.00016 -0.00018 -0.00015 -0.00012 0.00011 0.00012 0.00014 0.00002 0.00009 -0.00086 -0.00083 -0.00086 -0.00005 -0.00012 0.00017 0.00017 0.00014 0.00006 0.00007 0.00003 0.00017 0.00018 0.00014 0.00148 0.00128 0.00159 0.00138 0.00150 0.00130 -0.00210 -0.00209 -0.00205 -0.00203 -0.00207 -0.00205 -0.00016 -0.00024 0.00004 -0.00004 0.00018 0.00015 -0.00002 -0.00005 0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00009 0.00005 0.00009 -0.00002 0.00012 0.00001 -0.00002 -0.00006 0.00007 0.00004 -0.00009 -0.00005 -0.00005 -0.00001 -0.00009 -0.00002 -0.00005 0.00002 -0.00005 -0.00001 -0.00007 -0.00002 0.00010 0.00004 0.00004 -0.00002 -0.00001 0.00006 -0.00005 0.00002 -0.00004 0.00001 0.00003 -0.00003 -0.00004 -0.00001 0.00004 -0.00004 0.00004 -0.00001 0.00009 0.00001 0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 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0.00014 0.00023 0.00036 -0.00039 -0.00049 -0.00044 -0.00042 -0.00052 -0.00047 -0.00041 -0.00051 -0.00046 -0.00097 -0.00105 -0.00097 -0.00105 -0.00093 -0.00101 0.00062 0.00080 0.00071 0.00089 0.00073 0.00091 -0.00002 -0.00008 0.00006 0.00000 0.00006 0.00001 -0.00002 -0.00007 0.00000 0.00004 -0.00018 -0.00014 -0.00001 -0.00001 0.00017 0.00016 -0.00002 -0.00006 0.00005 0.00000 0.00012 -0.00002 0.00018 0.00003 -0.00015 -0.00011 -0.00002 0.00002 0.00001 -0.00003 0.00006 0.00002 0.00013 0.00001 0.00009 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00016 0.00005 -0.00003 0.00018 0.00005 -0.00019 0.00007 -0.00017 -0.00019 0.00001 -0.00002 -0.00012 -0.00008 0.00005 0.00010 -0.00003 0.00003 -0.00006 0.00003 0.00001 0.00006 0.00008 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00004 0.00003 0.00000 0.00013 0.00007 0.00011 0.00013 0.00000 -0.00005 -0.00001 0.00002 0.00001 0.00018 -0.00003 -0.00017 0.00018 0.00003 -0.00017 -0.00004 -0.00006 0.00005 0.00007 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00003 0.00005 0.00005 -0.00010 0.00002 0.00002 -0.00004 -0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00004 0.00011 -0.00014 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00009 -0.00011 0.00008 -0.00005 -0.00003 0.00004 0.00008 0.00005 0.00001 0.00001 -0.00018 -0.00002 -0.00004 -0.00002 0.00005 -0.00002 0.00004 0.00004 0.00003 -0.00003 -0.00010 0.00007 -0.00001 0.00007 0.00005 0.00008 -0.00013 -0.00002 -0.00003 -0.00167 -0.00145 -0.00164 -0.00138 -0.00115 0.00074 0.00066 0.00080 -0.00029 -0.00020 -0.00024 -0.00027 -0.00029 0.00039 0.00038 0.00052 0.00060 0.00062 -0.00013 -0.00029 -0.00077 -0.00069 -0.00071 0.00018 0.00024 -0.00022 -0.00032 -0.00031 -0.00036 -0.00045 -0.00044 -0.00023 -0.00033 -0.00032 0.00051 0.00022 0.00062 0.00033 0.00058 0.00029 -0.00148 -0.00129 -0.00134 -0.00114 -0.00134 -0.00115 -0.00018 -0.00032 0.00010 -0.00004 0.00025 0.00016 -0.00004 -0.00013 0.00005 0.00005 -0.00015 -0.00014 -0.00002 -0.00001 0.00017 0.00018 0.00000 -0.00009 0.00014 0.00005 0.00020 -0.00004 0.00029 0.00005 -0.00017 -0.00017 0.00005 0.00006 -0.00008 -0.00009 0.00002 0.00001 0.00005 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00005 0.00009 0.00000 0.00015 0.00004 -0.00013 0.00002 -0.00015 2.78439 1.87172 2.65969 2.77236 2.66200 2.79419 2.66438 2.79552 2.67047 2.76516 2.64774 1.87928 2.97090 2.87964 2.10172 2.87246 2.08778 2.09743 2.66355 2.67680 2.68276 2.67805 2.67153 2.06318 2.67035 2.06617 2.69705 2.68704 2.65380 2.06764 2.67708 2.07205 2.69135 2.65906 2.06819 2.07943 2.09072 2.09311 2.08342 2.08068 2.09366 2.08425 2.09127 2.08068 2.09160 2.09187 2.07824 1.90056 2.04718 2.03877 2.01992 2.05099 1.88966 1.91032 1.86529 1.91667 1.97679 1.88209 1.91254 1.98979 1.88257 1.87051 1.94610 1.89648 1.87359 2.10247 2.09058 2.08938 2.11172 2.09831 2.07292 2.10042 2.10323 2.07867 2.09710 2.08809 2.09786 2.16270 2.01690 2.10351 2.03983 2.13631 2.10521 2.10069 2.11188 2.07040 2.11782 2.08691 2.07840 2.13655 2.07620 2.06952 2.09498 2.08943 2.09876 2.07974 2.09290 2.11055 1.97432 2.21261 2.09626 1.83146 1.93700 1.94545 1.91760 1.91127 1.91919 1.93602 1.83341 1.92140 1.93381 1.92213 1.91536 1.92806 1.92424 1.83508 1.92692 1.92794 1.91976 1.93611 1.93645 1.84159 1.91516 1.91698 1.91638 0.91632 3.06329 -1.14667 0.19198 -2.96201 3.04685 0.97648 -1.16914 -2.19501 1.01134 -1.02584 -3.11615 1.10611 -1.08339 2.10489 1.10282 -1.03174 -3.10023 -3.11147 0.03026 1.05619 -1.07732 3.13129 -3.09633 0.05281 -2.88408 1.22773 -0.78480 1.31977 -0.85160 -2.86413 -0.79966 -2.97103 1.29963 -0.45036 2.73303 1.65470 -1.44510 -2.52626 0.65712 -1.57339 1.54468 0.56354 -2.60158 2.62513 -0.53999 -3.11995 0.06685 -0.02013 -3.11651 3.09041 -0.03370 -0.00971 -3.13382 3.09973 -0.01963 -0.01867 -3.13804 -3.11346 0.03853 0.00513 -3.12607 -3.06490 0.01317 0.03211 3.11018 -3.10787 0.04670 0.01614 -3.11247 0.00553 3.10060 3.13518 -0.05293 -0.08889 3.09758 3.11982 0.02311 -3.11283 0.02118 0.00705 3.14106 0.00591 -3.13245 3.13716 -0.00121 -0.01732 3.12416 3.13184 -0.00988 3.13785 -0.00360 -0.00700 3.13473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.006668 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.105998e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 7 32 13 21 14 22 17 23 20 24 18 40 8 9 25 10 26 27 11 12 15 16 14 28 13 29 17 17 18 30 19 31 20 20 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4735 0.9905 1.4075 1.4671 1.4087 1.4786 1.4099 1.4793 1.4131 1.4633 1.4011 0.9945 1.5721 1.5238 1.1122 1.52 1.1048 1.1099 1.4095 1.4165 1.4197 1.4171 1.4137 1.0918 1.4131 1.0934 1.4272 1.4219 1.4043 1.0941 1.4167 1.0965 1.4242 1.4071 1.0944 1.1004 1.1063 1.1076 1.1025 1.1011 1.1079 1.1029 1.1066 1.1011 1.1068 1.107 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 7 13 14 17 20 18 1 1 1 8 8 9 7 7 7 10 10 26 7 7 11 8 8 15 9 9 14 9 9 13 2 2 12 3 3 11 10 10 18 10 10 19 4 4 13 6 6 15 16 16 20 5 5 18 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 41 41 42 5 5 5 44 44 45 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 32 21 22 23 24 40 8 9 25 9 25 25 10 26 27 26 27 27 11 12 12 15 16 16 14 28 28 13 29 29 12 17 17 11 17 17 18 30 30 19 31 31 13 14 14 15 20 20 20 33 33 18 19 19 34 35 36 35 36 36 37 38 39 38 39 39 41 42 43 42 43 43 44 45 46 45 46 46 108.8865 117.291 116.8063 115.7256 117.5133 108.2727 109.4538 106.8721 109.8165 113.2515 107.8378 109.5903 113.9961 107.8619 107.182 111.5052 108.6641 107.3459 120.4584 119.7823 119.7156 120.9933 120.2234 118.7697 120.3423 120.5069 119.1007 120.1521 119.6364 120.2038 123.9126 115.5589 120.5246 116.8742 122.399 120.6219 120.3602 121.0009 118.627 121.343 119.5727 119.0817 122.4088 118.9654 118.5732 120.0339 119.7151 120.2496 119.1587 119.9091 120.9319 113.1156 126.7761 120.1083 104.9326 110.9772 111.4633 109.87 109.5075 109.9717 110.9268 105.049 110.0892 110.796 110.1311 109.7396 110.4671 110.2493 105.1437 110.41 110.4585 109.995 110.9269 110.9478 105.5108 109.7384 109.8359 109.8027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 32 32 32 21 21 13 13 13 22 22 14 14 14 23 23 17 17 17 24 24 20 20 20 40 40 1 1 1 9 9 9 25 25 25 1 1 8 8 25 25 7 7 26 26 27 27 7 7 12 12 7 7 11 11 8 8 16 16 8 8 15 15 9 9 28 28 9 9 29 29 2 2 12 12 3 3 11 11 10 10 30 30 10 10 31 31 6 6 15 15 16 16 33 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 13 13 21 21 21 14 14 22 22 22 17 17 23 23 23 20 20 24 24 24 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 9 25 12 17 34 35 36 11 17 37 38 39 13 14 41 42 43 18 19 44 45 46 15 20 10 26 27 10 26 27 10 26 27 11 12 11 12 11 12 15 16 15 16 15 16 14 28 14 28 13 29 13 29 18 30 18 30 19 31 19 31 3 17 3 17 2 17 2 17 4 14 4 14 4 13 4 13 6 20 6 20 20 33 20 33 5 19 5 19 5 18 5 52.5973 175.5966 -65.6057 11.0788 -169.6448 174.5292 55.9101 -67.0327 -125.748 57.9567 -58.7627 -178.5266 63.3917 -62.096 120.5796 63.1573 -59.1488 -177.6655 -178.2663 1.7503 60.5593 -61.6868 179.4506 -177.4171 3.0118 -165.233 70.362 -44.9481 75.6377 -48.7673 -164.0773 -45.8035 -170.2085 74.4814 -25.8326 156.5784 94.7718 -82.8173 -144.7772 37.6337 -90.0638 88.577 32.3655 -148.9937 150.486 -30.8732 -178.7498 3.8489 -1.1591 -178.5605 177.0533 -1.9401 -0.5539 -179.5472 177.5988 -1.1279 -1.0614 -179.788 -178.3868 2.2081 0.284 -179.1211 -175.6057 0.7594 1.8319 178.1971 -178.0795 2.6783 0.908 -178.3341 0.3266 177.6611 179.6295 -3.036 -5.0886 177.4834 178.7517 1.3237 -178.3549 1.2139 0.4016 179.9704 0.3406 -179.4758 179.7485 -0.0678 -0.9891 178.9956 179.4408 -0.5746 179.7834 -0.1989 -0.4021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:24,21,22,23,16,19,8,15,12,11,10,9,7,18,20,13,14,17,1,6,5,2,3,4/E:(2,3)(9,10)(16,17)(22,23)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s9;s2s12;s3s11;s10;s10;s4s13s14;s6s15;s16;s5s18s19;s2;s3;s4;s5;s7;s8;s8;s11;s12;s15;s16;s1;s19;s21;s21;s21;s22;s22;s22;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.700185 0.000000 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8.661342 7.114692 2.762466 3.595607 2.177402 4.803878 1.091785 3.437861 3.916590 2.166071 5.129232 5.970447 3.444424 6.457528 7.165639 7.369213 6.186994 3.759514 5.620370 9.762923 3.712076 3.220093 4.187470 0.000000 4.085058 2.757486 5.324428 4.660105 5.180850 4.240611 2.739702 3.370540 2.175683 3.038214 3.432458 1.093366 2.178713 3.919284 2.966341 3.702294 3.457210 3.562989 4.222460 4.155421 2.560826 6.202264 5.155006 6.189534 2.519219 3.885479 4.300212 4.340233 0.000000 4.769937 4.278723 5.621718 5.400792 4.522022 2.641920 3.540803 2.790010 3.256672 2.193778 3.974287 3.070714 3.660692 4.472374 1.094144 3.443300 4.359759 2.154438 3.931376 3.435164 4.187166 5.946328 6.498398 5.845795 4.040188 2.569313 3.771765 4.600352 3.103144 0.000000 4.370635 6.957629 8.277439 8.595961 4.682487 5.309205 3.481622 2.747435 4.686002 2.178151 5.903549 4.918537 6.267398 7.075749 3.436428 1.096481 7.252196 3.908236 2.172384 3.424513 6.398405 9.176269 9.335465 5.018264 3.051051 3.730899 2.452660 6.134334 4.293311 4.355415 0.000000 0.990469 6.968703 5.839500 7.346106 8.056112 7.488853 2.024153 2.599972 3.275842 3.951524 3.698509 4.494996 5.709661 5.102491 5.091286 4.458233 5.975927 6.332187 5.852326 6.656692 7.231665 7.012228 8.154842 8.764516 2.424262 3.038424 2.263497 3.273699 4.709923 5.224475 4.038896 0.000000 6.633532 7.324301 9.844757 9.501582 2.822305 4.621585 5.469841 4.726049 6.277819 3.456688 7.602030 5.973407 7.092433 8.522003 3.931855 2.179661 8.319736 3.452058 1.094434 2.181933 6.324202 10.584883 10.111676 2.653885 4.929495 5.555356 4.750707 8.076822 5.065318 5.025766 2.495350 6.453189 0.000000 7.622220 2.048257 6.911495 4.644123 5.663344 4.440499 6.333908 6.733450 5.358758 5.989025 6.096226 3.953487 3.329191 5.718062 5.138496 6.507220 4.434583 4.840698 6.296207 5.488327 1.100392 7.260605 4.545700 6.715438 6.157107 6.986821 7.741600 7.180171 3.654265 5.040360 7.352574 8.331503 7.015561 0.000000 6.340600 2.130412 6.334789 4.669185 4.380702 2.939352 4.953258 5.091412 4.167108 4.246442 5.077163 2.862011 2.734220 5.019691 3.333520 4.852411 4.016903 3.120427 4.731358 3.927453 1.106347 6.745648 5.075068 5.590804 4.866494 5.340998 6.097651 6.100694 2.433920 3.307202 5.766715 6.970846 5.580842 1.806220 0.000000 6.283740 2.137395 6.543018 4.849910 5.339850 4.579489 5.009434 5.605327 4.255682 4.957596 5.246311 2.878163 2.821326 5.216198 4.497683 5.330390 4.179571 4.431406 5.298562 4.860736 1.107603 7.233900 4.807201 6.254498 4.627208 6.077882 6.519213 6.276344 2.295160 4.625871 6.014710 6.926497 5.960532 1.803228 1.813248 0.000000 6.751922 4.828390 2.136876 2.242820 10.093217 7.744886 6.492759 7.047302 5.096493 7.586563 4.058983 5.149307 4.193064 2.754424 7.017095 8.917714 2.843891 7.909658 9.658116 9.203677 6.206647 1.102497 3.404205 11.462810 7.258821 6.438844 7.988148 4.500034 6.176306 6.049235 9.513580 7.690221 10.705117 6.664111 6.372694 6.865915 0.000000 6.721108 6.338858 2.060091 3.810532 11.300381 9.026471 6.848348 7.433147 5.654383 8.273154 4.340734 6.114831 5.448442 3.338158 7.935780 9.624516 4.064292 9.013317 10.552289 10.274330 7.703838 1.101054 4.824693 12.640153 7.727009 6.731593 8.211848 4.339384 7.199972 6.982649 10.072047 7.597621 11.588287 8.281281 7.827779 8.240392 1.813779 0.000000 6.000854 5.568950 2.130515 3.542707 9.795364 7.454611 5.884889 6.165318 4.742029 6.875582 3.592106 5.176348 4.636238 2.777384 6.414397 8.273157 3.469544 7.475355 9.140879 8.785886 6.772493 1.107918 4.913504 11.164939 6.833540 5.359691 6.999281 3.720899 6.202596 5.402496 8.814420 6.837486 10.207415 7.405611 6.672240 7.402674 1.812118 1.806604 0.000000 7.933511 5.436440 8.729623 7.502802 2.113478 0.994467 6.512969 5.773424 6.308701 4.405805 7.265762 5.473075 5.750915 7.501463 3.240324 4.619574 6.829902 1.955967 3.838449 2.437163 4.467845 8.886151 8.213707 3.509896 6.499873 5.928766 6.515655 8.058620 4.908110 3.603095 5.696396 8.259702 4.556182 4.703205 3.422449 4.937842 8.643355 9.976452 8.418801 0.000000 7.338943 2.301559 4.720739 2.132126 8.750579 7.005864 6.569638 7.472213 5.138398 7.450396 5.081657 4.195100 2.886799 4.060606 6.841432 8.358320 2.762447 7.224520 8.699016 8.170196 3.525874 5.043338 1.102937 9.908375 6.701520 7.460708 8.504551 6.062392 4.727534 6.314715 9.007310 8.274250 9.552687 3.586538 4.373493 3.955607 4.295306 5.805685 5.671504 7.614861 0.000000 6.913555 3.569192 3.773897 2.132205 9.965674 8.209199 6.498888 7.614706 5.067641 7.943521 4.633691 4.564664 3.450092 3.519102 7.569771 8.927513 2.731476 8.226918 9.516056 9.189822 4.916628 4.306713 1.106638 11.116215 6.737189 7.541128 8.559920 5.411537 5.330480 6.983702 9.422393 7.884807 10.382172 5.220926 5.687185 5.154851 3.748802 4.827190 5.186810 8.929013 1.814503 0.000000 8.173683 3.820579 4.451918 2.061984 10.201349 8.179604 7.612296 8.484478 6.102828 8.645988 5.636805 5.447326 4.092352 4.333108 7.993266 9.706822 3.331635 8.495765 10.148590 9.585112 5.156921 4.383271 1.101050 11.444173 7.939320 8.271460 9.514356 6.458132 6.181986 7.281883 10.354279 9.153749 11.068825 5.176626 5.854508 5.706219 3.462295 4.907739 5.171632 8.855647 1.810445 1.808380 0.000000 8.838719 8.425723 11.460195 10.745182 2.126785 4.651725 7.581601 6.669659 8.151021 5.227544 9.410846 7.631280 8.491740 10.138894 5.126811 4.278950 9.744420 4.074006 2.922380 2.770035 7.241387 11.973191 11.358068 1.106810 7.167650 7.273704 6.808179 9.977875 6.729324 6.108001 4.819211 8.725700 2.457698 7.645283 6.378030 7.091915 11.958419 13.028016 11.504274 4.113599 10.702112 11.817667 12.197426 0.000000 8.556358 7.533229 11.044948 10.078363 2.127153 4.672025 7.233265 6.675309 7.672850 5.243126 9.014235 6.950868 7.755218 9.661057 5.155155 4.280425 9.115260 4.096967 2.916694 2.778467 6.224136 11.666730 10.480599 1.106952 6.631879 7.417008 6.943821 9.694328 5.931889 6.140406 4.815621 8.544447 2.433423 6.559801 5.554233 5.892561 11.565987 12.733273 11.356900 4.145380 9.720967 10.886590 11.344540 1.810504 0.000000 9.772699 8.150510 11.793739 10.642777 2.052168 4.527310 8.398264 7.660414 8.686765 6.149460 9.933737 7.897664 8.513921 10.448173 5.718703 5.413101 9.818365 4.418713 4.007853 3.340507 6.828165 12.215983 11.110914 1.099758 7.961960 8.215868 8.006979 10.649870 6.969715 6.572753 6.112983 9.812236 3.748608 6.976732 6.042008 6.753203 12.037243 13.304787 11.815758 3.718142 10.340262 11.666912 11.865365 1.805704 1.805453 0.000000 0.3671869 0.1332932 0.1091625 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= 272 272 274 274 274 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15001 LenP2D= 46345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.40D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1148.51406043965 -1148.61138543827 -0.097324998620 -1148.84633455529 -0.234949117018 -1148.87175291813 -0.025418362848 -1148.89372287193 -0.021969953797 -1148.89622119873 -0.002498326798 -1148.89625467018 -0.000033471455 -1148.89626829534 -0.000013625160 -1148.89648193091 -0.000213635563 -1148.89648622057 -0.000004289660 -1148.89648515914 0.000001061423 -1148.89648668106 -0.000001521919 -1148.89648670477 -0.000000023709 -1148.89648670534 -0.000000000567 -1148.89648670544 -0.000000000096 -1148.89648670546 -0.000000000024 -1148.89648671 16 1.145432709108e+03 -6.974576687252e+03 2.536462759684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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. -1.14139285e+00 2.48750177e-01 -1.40745441e+00 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 8 8 8 8 8 8 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 1 0.027314286 -0.013515494 0.006751246 0.022341845 0.029515546 0.000212025 0.035161097 -0.010556673 0.014348092 -0.006524783 0.035773835 0.015424456 -0.032214754 0.020915311 0.027433114 0.016855927 0.012473449 0.018004801 -0.007925991 0.012046149 0.002536330 -0.001074663 -0.008452068 0.004708355 -0.014645895 -0.022559621 -0.003734404 0.006171669 -0.005878961 0.002495770 0.001461667 -0.003521724 0.011393678 -0.006321011 -0.006738482 0.000162892 -0.016228941 -0.015312970 -0.012642687 -0.016379904 -0.009948036 -0.008690351 0.002553035 0.001596040 0.007357303 -0.007798611 -0.003070150 -0.008925659 0.006111766 0.000956119 -0.003726527 0.007101495 -0.011117980 -0.001652754 -0.003086275 -0.004315230 -0.006513026 0.004016942 -0.025842152 -0.018066078 -0.000079115 0.010587628 -0.017277962 -0.005814603 0.010282299 0.010616547 0.016666553 -0.002509838 -0.003601118 0.001609307 0.013512093 -0.012526870 -0.007938479 0.008646308 -0.007760061 0.008467269 0.001799183 0.002840829 -0.003669854 -0.005648293 -0.005770417 0.000231849 -0.003844487 0.003479266 -0.001062886 0.001703813 -0.005178866 0.004032700 0.001263092 0.002839003 -0.000458118 -0.006097472 -0.002498740 -0.007220232 -0.016440565 -0.002322360 -0.006059266 0.003087905 -0.001872394 0.003856153 0.005564654 0.000139080 -0.008033195 -0.004825347 0.000437917 -0.002310169 -0.008914448 -0.002347657 -0.003154392 0.008211972 -0.001671310 0.004693292 -0.001742602 0.003047599 -0.009800681 -0.002083119 0.002498403 -0.014112774 0.013754901 0.002326169 0.002432530 -0.002523631 -0.008644813 0.004301701 -0.007312853 0.003612290 -0.000016498 0.005647658 0.001892540 0.001812623 -0.001398112 -0.008894656 0.009511665 0.004392191 -0.002276510 -0.004774281 0.002440160 0.002037515 0.035773835 0.010725244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1148.93717523850 -1148.93728359759 -0.000108359087 -1148.93728417825 -0.000000580665 -1148.93733759793 -0.000053419680 -1148.93734070396 -0.000003106025 -1148.93733857131 0.000002132650 -1148.93734171467 -0.000003143362 -1148.93734176635 -0.000000051679 -1148.93734176676 -0.000000000413 -1148.93734176693 -0.000000000171 -1148.93734176697 -0.000000000045 -1148.93734177 11 1.143491779341e+03 -6.872035355898e+03 2.486670201745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813070 -18.790375 -18.785674 -18.767295 -18.760500 -18.758426 -9.971344 -9.968424 -9.967752 -9.956353 -9.955493 -9.945376 -9.944674 -9.942660 -9.925208 -9.919106 -9.917304 -9.916941 -9.907947 -9.904852 -9.904193 -9.903858 -9.893386 -9.881180 -0.991768 -0.963564 -0.962772 -0.943301 -0.927596 -0.925949 -0.784557 -0.765313 -0.720015 -0.690733 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0.276613 0.280514 0.283361 0.288077 0.295379 0.303902 0.306220 0.309542 0.320155 0.322664 0.329264 0.333257 0.336091 0.338524 0.343047 0.354406 0.354951 0.363880 0.369918 0.376747 0.381572 0.384830 0.390404 0.394185 0.401245 0.408575 0.415515 0.417919 0.426861 0.427858 0.440062 0.447193 0.452823 0.458372 0.469227 0.480689 0.486406 0.493659 0.509345 0.511348 0.531331 0.538993 0.544582 0.562709 0.579618 0.583250 0.586794 0.593620 0.616044 0.619044 0.629859 0.637515 0.651891 0.664223 0.667537 0.695180 0.698810 0.721522 0.734128 0.745027 0.753140 0.764750 0.785076 0.794305 0.796805 0.806756 0.808389 0.824863 0.830564 0.849338 0.858765 0.866170 0.888305 0.908816 0.910741 0.915498 0.918647 0.926427 0.931548 0.945941 0.957425 0.972853 0.983774 1.001112 1.020932 1.022731 1.030697 1.034609 1.044382 1.053535 1.073439 1.080213 1.088724 1.093922 1.101677 1.110496 1.118662 1.130417 1.137496 1.154504 1.160624 1.178368 1.189878 1.191725 1.203439 1.212545 1.215186 1.227497 1.246317 1.274621 1.310267 1.324391 1.373246 1.386907 1.443775 1.481315 1.723030 1.746634 1.760929 1.776969 1.793640 1.829055 22.269984 22.333480 22.497369 22.527749 22.529586 22.540206 22.544721 22.565197 22.587836 22.606562 22.626358 22.653494 22.674855 22.705611 22.710970 22.738297 22.786677 22.818367 41.524543 41.530401 41.545607 41.562224 41.575933 41.590866 29.117009 29.116828 29.116519 29.117454 29.117425 29.118135 15.955507 15.955277 15.958518 15.959728 15.955592 15.955850 15.955041 15.958103 15.958601 15.958533 15.954676 15.955859 15.954846 15.955829 15.953466 15.954184 15.952942 15.952917 2.470030 2.478387 2.658102 2.508178 2.514302 2.625730 1.558868 1.607467 1.627218 1.720089 1.700043 1.713812 1.628564 1.647370 1.681955 1.653110 1.618338 1.705904 1.543290 1.611810 1.646731 1.668202 1.591013 1.528864 1.599055 1.411272 1.555135 1.651721 1.532774 1.215196 1.375439 1.471605 1.265170 1.297939 1.414516 1.229498 1.440657 1.229425 1.304200 1.249773 1.295225 1.253145 1.337892 1.370598 1.520276 1.610590 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1.923123 2.509094 2.352802 2.552189 2.122410 2.701977 2.897548 2.467820 2.068585 2.470238 2.339025 2.395530 2.271839 2.415215 2.493052 2.501261 2.561126 2.276262 2.476977 2.533981 2.501970 2.750978 2.613198 2.535072 2.619861 2.733545 2.798875 2.582887 2.687558 2.899731 2.968241 2.936358 2.903709 2.980454 2.982738 2.897136 2.727784 2.738643 2.660333 2.968825 2.840148 2.847362 2.680072 2.558155 2.815986 2.881148 2.638636 2.648490 2.730015 2.787580 2.829252 2.817802 2.700884 2.733303 2.776207 2.849257 2.888086 2.880838 2.858363 2.842640 2.734635 2.819624 2.841664 2.796247 2.847217 2.898976 2.962789 2.931815 2.827835 2.925668 2.860181 2.912413 3.067401 5.102782 5.197071 5.302785 5.213093 5.333924 5.415598 57.409464 57.404783 57.390228 57.407944 57.396979 57.392573 57.391026 57.413644 57.409063 57.408845 57.399247 57.384015 57.396572 57.396212 57.397862 57.400516 57.384483 57.386601 105.847844 105.844758 105.841218 105.842310 105.841393 105.840475 1.143491779341D+03 PT15637.700S 2017-07-26T04:00:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O 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 H -0.421905 -0.226912 -0.274919 -0.256328 -0.291788 -0.408416 -0.291475 -0.677765 0.754977 0.601431 -0.600759 -0.715451 0.284576 0.270972 -0.500167 -0.467896 0.018602 0.151914 -0.341047 0.145138 -0.561532 -0.529372 -0.531695 -0.536056 0.215571 0.249200 0.207713 0.277148 0.255925 0.269984 0.236666 0.335816 0.246301 0.251515 0.223341 0.224232 0.239330 0.229442 0.209964 0.367613 0.222499 0.231301 0.227219 0.226745 0.217995 0.240352 0.00000 -18.75843 -9.97134 -9.96842 -9.96775 -9.95635 -9.95549 -9.94538 -9.94467 -9.94266 -9.92521 -9.91911 -9.91730 -9.91694 -9.90795 -9.90485 -9.90419 -9.90386 -9.89339 -9.88118 -0.99177 -0.96356 -0.96277 -0.94330 -0.92760 -0.92595 -0.78456 -0.76531 -0.72001 -0.69073 -0.68228 -0.67329 -0.66664 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0.36388 0.36992 0.37675 0.38157 0.38483 0.39040 0.39419 0.40125 0.40858 0.41552 0.41792 0.42686 0.42786 0.44006 0.44719 0.45282 0.45837 0.46923 0.48069 0.48641 0.49366 0.50934 0.51135 0.53133 0.53899 0.54458 0.56271 0.57962 0.58325 0.58679 0.59362 0.61604 0.61904 0.62986 0.63752 0.65189 0.66422 0.66754 0.69518 0.69881 0.72152 0.73413 0.74503 0.75314 0.76475 0.78508 0.79430 0.79680 0.80676 0.80839 0.82486 0.83056 0.84934 0.85877 0.86617 0.88830 0.90882 0.91074 0.91550 0.91865 0.92643 0.93155 0.94594 0.95742 0.97285 0.98377 1.00111 1.02093 1.02273 1.03070 1.03461 1.04438 1.05353 1.07344 1.08021 1.08872 1.09392 1.10168 1.11050 1.11866 1.13042 1.13750 1.15450 1.16062 1.17837 1.18988 1.19172 1.20344 1.21255 1.21519 1.22750 1.24632 1.27462 1.31027 1.32439 1.37325 1.38691 1.44378 1.48132 1.72303 1.74663 1.76093 1.77697 1.79364 1.82906 22.26998 22.33348 22.49737 22.52775 22.52959 22.54021 22.54472 22.56520 22.58784 22.60656 22.62636 22.65349 22.67486 22.70561 22.71097 22.73830 22.78668 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13236 0.85943 0.94475 0.92972 1.14065 0.95914 1.33337 0.40807 0.23066 0.52589 1.13232 0.85937 0.94244 0.90685 1.13660 1.07760 1.21678 0.33329 0.29772 0.38206 1.13232 0.85942 0.94189 0.90772 1.16917 1.20788 1.05102 0.36586 0.40675 0.25136 1.13231 0.85944 0.93882 0.91357 1.11036 1.19724 1.12345 0.29656 0.36129 0.36548 1.13228 0.85946 0.93646 0.90445 1.12549 1.12306 1.19092 0.31527 0.36136 0.37618 1.13230 0.85944 0.94741 0.90471 1.21353 0.99137 1.25003 0.43366 0.23598 0.47053 1.17447 0.81396 0.74151 0.62614 0.87139 0.73804 0.92536 0.08670 0.04984 0.18159 1.17429 0.81408 0.72322 0.71388 0.87133 0.88915 0.91002 0.12900 0.19966 0.21170 1.17436 0.81390 0.75358 0.40727 0.86678 0.88988 0.84052 -0.08393 -0.16791 -0.02485 1.17439 0.81402 0.75322 0.39130 0.84979 0.89695 0.83781 -0.01794 -0.21706 -0.02540 1.17431 0.81396 0.74460 0.59073 0.85865 0.93125 0.84936 0.16748 0.21782 0.21495 1.17426 0.81397 0.73935 0.56674 0.89006 0.89430 0.86974 0.21454 0.13835 0.27257 1.17442 0.81388 0.76901 0.32718 0.91207 0.78047 0.84826 0.01287 0.01324 0.07164 1.17443 0.81390 0.76600 0.35083 0.80864 0.91200 0.81536 0.01441 -0.05420 0.12924 1.17432 0.81399 0.74778 0.55323 0.86962 0.90212 0.86422 0.21652 0.09729 0.24743 1.17436 0.81404 0.74475 0.57797 0.85326 0.91999 0.84641 0.14560 0.20669 0.17129 1.17434 0.81392 0.75591 0.37786 0.83068 0.84898 0.88009 0.11101 0.03167 0.15279 1.17439 0.81395 0.76788 0.34001 0.89161 0.80117 0.85756 0.09946 0.00715 0.10958 1.17431 0.81411 0.74597 0.52113 0.87857 0.89490 0.86416 0.20542 0.00688 0.21640 1.17437 0.81398 0.76529 0.32745 0.84881 0.82749 0.87878 0.06885 0.00519 0.09483 1.17435 0.81428 0.74718 0.70045 0.79817 0.94039 0.89520 0.11693 0.20289 0.15714 1.17438 0.81431 0.74768 0.69148 0.95351 0.90268 0.76991 0.20181 0.16752 0.10290 1.17438 0.81431 0.74786 0.68990 0.86700 0.93993 0.81744 0.14739 0.18800 0.13321 1.17436 0.81431 0.74890 0.68564 0.80852 0.98153 0.84162 0.11503 0.22612 0.12758 0.51691 0.26639 0.51071 0.24572 0.51315 0.28663 0.50748 0.19169 0.51497 0.22400 0.51008 0.20704 0.51617 0.25482 0.49027 0.17387 0.51492 0.24663 0.51349 0.24771 0.51026 0.22965 0.51303 0.27455 0.50751 0.22772 0.51467 0.26173 0.51314 0.27783 0.47229 0.14947 0.50921 0.23489 0.51254 0.26904 0.51481 0.26124 0.51119 0.26070 0.51154 0.26343 0.51276 0.24264 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 42 43 44 45 46 O O O O O O 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 H -0.464061 -0.285024 -0.293399 -0.298517 -0.324922 -0.438971 -0.208981 -0.636323 0.530402 0.542925 -0.563104 -0.573885 0.276959 0.269379 -0.486530 -0.454349 0.022748 0.137245 -0.321853 0.194958 -0.546970 -0.526185 -0.519427 -0.523592 0.216698 0.243571 0.200227 0.300826 0.261030 0.282874 0.229012 0.335863 0.238441 0.238794 0.260086 0.212411 0.264775 0.223605 0.209034 0.378232 0.255897 0.218419 0.223949 0.228116 0.225024 0.244595 0.00000 -2.38768144e+00 5.56081225e-01 -1.58054537e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0689 1.4134 -4.0173 7.4140 -122.5718 -134.7745 -130.7835 7.2845 14.0280 -6.6558 6.8048 -5.3979 -1.4068 7.2845 14.0280 -6.6558 -142.2449 -8.7733 18.5292 -79.8626 86.2030 -76.1004 -17.4231 9.0570 -28.4009 15.4074 -7367.9174 -2549.6461 -1396.0611 222.5163 -555.7133 382.5265 300.3778 -824.4536 290.7178 -1779.5629 -1394.7993 -720.1412 5.1173 -306.5065 57.7110 0 -1148.9373418 6.727E-9 1.773E-5 5.0591797,-4.0132253,-1.0459543,5.4158212,10.4294966,-4.9484163 C01 [X(C18H22O6)] -2.3876814 0.5560812 -1.5805454 @ -0.000024802 0.000041751 -0.000026689 -0.000024933 0.000016951 0.000006539 -0.000004311 -0.000004183 -0.000013343 0.000033512 0.000009309 -0.000001774 -0.000017390 0.000028467 -0.000009182 0.000042797 0.000060467 0.000016211 0.000025423 -0.000043671 0.000031678 -0.000027315 0.000013363 0.000006772 0.000001526 -0.000010116 0.000008463 -0.000009337 -0.000020107 -0.000005008 0.000014393 0.000014770 -0.000024973 0.000003347 -0.000018662 0.000025984 0.000019782 -0.000013062 -0.000021492 0.000003462 -0.000010560 0.000013092 -0.000005126 0.000015493 0.000019398 -0.000016924 0.000022208 0.000000025 -0.000047238 -0.000009657 -0.000027205 -0.000027432 -0.000089253 -0.000018743 0.000008000 -0.000038644 0.000005143 0.000033158 0.000010019 0.000010354 0.000029221 0.000017713 0.000006617 0.000013267 0.000005986 0.000015407 0.000001112 0.000018120 0.000015717 0.000004302 0.000016303 0.000015515 0.000010247 0.000002479 -0.000009176 -0.000000033 0.000004571 -0.000001282 0.000006330 0.000002375 -0.000012029 -0.000001983 0.000003984 0.000007191 0.000011961 0.000006368 -0.000005137 -0.000005349 0.000002891 0.000001279 0.000000720 -0.000000524 0.000008942 -0.000003398 -0.000004316 0.000021551 -0.000006962 0.000012268 0.000006319 0.000000167 -0.000009816 -0.000002106 -0.000006029 -0.000001959 -0.000011263 -0.000010684 -0.000012175 -0.000004747 -0.000001939 -0.000001887 -0.000003641 -0.000001553 -0.000000897 -0.000004433 0.000000720 0.000002296 -0.000004157 -0.000018774 -0.000001997 -0.000000942 0.000004841 -0.000010542 -0.000006471 -0.000001877 -0.000004532 -0.000009732 0.000001497 -0.000008029 -0.000002179 0.000000026 -0.000010893 -0.000005074 -0.000006633 0.000000764 -0.000005327 0.000000210 -0.000003435 -0.000006093 312.1889999999998 AuxInfo=1/0/N:24,21,22,23,16,19,8,15,12,11,10,9,7,18,20,13,14,17,1,6,5,2,3,4/E:(2,3)(9,10)(16,17)(22,23)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s9;s2s12;s3s11;s10;s10;s4s13s14;s6s15;s16;s5s18s19;s2;s3;s4;s5;s7;s8;s8;s11;s12;s15;s16;s1;s19;s21;s21;s21;s22;s22;s22;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000100154 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:24,21,22,23,16,19,8,15,12,11,10,9,7,18,20,13,14,17,1,6,5,2,3,4/E:(2,3)(9,10)(16,17)(22,23)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s9;s2s12;s3s11;s10;s10;s4s13s14;s6s15;s16;s5s18s19;s2;s3;s4;s5;s7;s8;s8;s11;s12;s15;s16;s1;s19;s21;s21;s21;s22;s22;s22;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25223.inp" -scrdir="/scratch/" chk=000100154-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100154 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 16 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000307 0.000060 0.081930 0.025539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.236472e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2092.9360574908 284 664 284 89 89 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 46 46 46 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 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:24,21,22,23,16,19,8,15,12,11,10,9,7,18,20,13,14,17,1,6,5,2,3,4/E:(2,3)(9,10)(16,17)(22,23)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s9;s2s12;s3s11;s10;s10;s4s13s14;s6s15;s16;s5s18s19;s2;s3;s4;s5;s7;s8;s8;s11;s12;s15;s16;s1;s19;s21;s21;s21;s22;s22;s22;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.134771 0.000000 4.899307 4.878509 0.000000 6.374947 2.791217 2.861843 0.000000 7.937540 6.481810 9.802590 8.814021 0.000000 7.113430 4.814141 7.782687 6.700926 2.674857 0.000000 1.473536 5.032326 4.949677 5.782701 6.537249 5.718362 0.000000 2.487135 5.665549 5.752982 6.537669 5.764198 4.988024 1.572098 0.000000 2.407621 3.767155 3.706516 4.259387 6.753902 5.443708 1.523798 2.585505 0.000000 3.844228 5.360426 6.610955 6.788695 4.245054 3.729949 2.593380 1.520035 3.273858 0.000000 2.736392 4.230105 2.404886 3.739187 7.952716 6.335524 2.546789 3.468117 1.409500 4.399719 0.000000 3.705487 2.489386 4.231510 3.769535 6.024799 4.681421 2.544140 3.356302 1.416495 3.420222 2.443872 0.000000 4.831560 1.407462 3.760338 2.486277 6.677347 4.967069 3.844794 4.598165 2.452366 4.612686 2.824993 1.413087 0.000000 4.129870 3.702506 1.408711 2.439514 8.477000 6.574665 3.847794 4.693011 2.449173 5.395388 1.413704 2.825930 2.449477 0.000000 4.785670 4.663414 6.435765 6.178566 3.678435 2.429990 3.449943 2.558975 3.534006 1.419661 4.530888 3.287628 4.138710 5.203786 0.000000 4.577624 6.209517 7.886590 7.952442 3.778319 4.212733 3.424524 2.547049 4.346815 1.417148 5.593139 4.368092 5.622923 6.632392 2.441379 0.000000 5.015681 2.398163 2.480481 1.409873 7.926001 5.975924 4.373552 5.179087 2.850063 5.506927 2.463368 2.466258 1.427212 1.421901 5.060778 6.667076 0.000000 6.067063 4.945194 7.562672 6.865703 2.367599 1.401106 4.669506 3.847340 4.707208 2.450081 5.768445 4.134738 4.808153 6.290882 1.404324 2.811770 5.894190 0.000000 5.924056 6.448239 8.853170 8.521311 2.521456 3.728609 4.673152 3.858455 5.368939 2.470594 6.658698 5.062698 6.157708 7.539373 2.837527 1.416669 7.344355 2.453318 0.000000 6.554951 5.870049 8.705896 8.029661 1.413137 2.443292 5.179294 4.359053 5.513284 2.839458 6.727998 4.957560 5.796408 7.386406 2.452666 2.435019 7.000575 1.424198 1.407089 0.000000 6.529390 1.467133 6.176890 4.245571 5.304771 4.038542 5.233969 5.672476 4.291185 5.007143 5.116084 2.881457 2.454998 4.895305 4.265752 5.587993 3.732087 4.176307 5.543448 4.875998 0.000000 6.107968 5.332854 1.478597 2.953022 10.218274 7.940191 6.043395 6.583509 4.775521 7.314330 3.556002 5.130959 4.437708 2.459554 6.904856 8.669067 3.090720 7.945586 9.540705 9.215607 6.663995 0.000000 7.182858 2.967358 3.915368 1.479337 9.417453 7.514671 6.591317 7.527333 5.099673 7.702383 4.741593 4.420514 3.108050 3.538578 7.142283 8.726653 2.446796 7.694202 9.208326 8.730711 4.355043 4.161800 0.000000 8.765681 7.666828 11.062196 10.109619 1.463294 4.136984 7.422243 6.671320 7.819896 5.177796 9.095797 7.129660 7.878699 9.710901 4.906345 4.350656 9.181688 3.716376 2.936722 2.459405 6.401807 11.564896 10.627578 0.000000 2.125875 5.097660 5.750432 6.259465 6.238577 5.820810 1.112158 2.186219 2.166863 2.721230 3.387073 2.707484 4.093529 4.568732 3.694245 3.122025 4.867193 4.686293 4.272862 4.931079 5.071825 6.904879 6.870925 6.968967 0.000000 2.796869 5.764652 5.245443 6.246067 6.246875 5.054944 2.181185 1.104808 2.727248 2.182282 3.203954 3.613767 4.631009 4.336968 2.734807 3.416838 4.963574 4.117210 4.615976 4.888645 5.958940 5.908098 7.393825 7.284329 3.080688 0.000000 2.585536 6.726361 6.560047 7.572075 6.236813 5.805968 2.175836 1.109898 3.492456 2.149926 4.282414 4.361012 5.649894 5.599607 3.406844 2.663749 6.199162 4.569721 4.060544 4.831467 6.678918 7.437105 8.543221 6.966446 2.581669 1.784278 0.000000 2.383967 5.321315 2.599386 4.604121 8.661342 7.114692 2.762466 3.595607 2.177402 4.803879 1.091786 3.437862 3.916590 2.166072 5.129232 5.970447 3.444425 6.457528 7.165639 7.369213 6.186994 3.759515 5.620371 9.762922 3.712075 3.220093 4.187470 0.000000 4.085058 2.757486 5.324428 4.660105 5.180849 4.240611 2.739702 3.370540 2.175683 3.038214 3.432458 1.093365 2.178714 3.919284 2.966341 3.702295 3.457210 3.562990 4.222460 4.155421 2.560826 6.202265 5.155006 6.189534 2.519220 3.885479 4.300212 4.340233 0.000000 4.769937 4.278724 5.621718 5.400792 4.522021 2.641919 3.540804 2.790011 3.256672 2.193777 3.974288 3.070714 3.660693 4.472374 1.094144 3.443299 4.359759 2.154437 3.931376 3.435163 4.187166 5.946328 6.498398 5.845794 4.040188 2.569313 3.771764 4.600352 3.103144 0.000000 4.370635 6.957629 8.277439 8.595961 4.682486 5.309204 3.481621 2.747434 4.686002 2.178150 5.903549 4.918536 6.267398 7.075750 3.436428 1.096481 7.252196 3.908236 2.172384 3.424513 6.398405 9.176269 9.335465 5.018264 3.051051 3.730899 2.452660 6.134333 4.293311 4.355415 0.000000 0.990469 6.968704 5.839500 7.346106 8.056112 7.488853 2.024153 2.599972 3.275843 3.951525 3.698508 4.494996 5.709661 5.102491 5.091287 4.458233 5.975927 6.332188 5.852327 6.656692 7.231665 7.012228 8.154842 8.764516 2.424262 3.038424 2.263497 3.273699 4.709923 5.224475 4.038897 0.000000 6.633531 7.324301 9.844757 9.501581 2.822305 4.621585 5.469841 4.726048 6.277819 3.456687 7.602030 5.973407 7.092434 8.522003 3.931855 2.179661 8.319737 3.452058 1.094434 2.181933 6.324202 10.584883 10.111676 2.653885 4.929495 5.555356 4.750707 8.076822 5.065318 5.025765 2.495350 6.453189 0.000000 7.622219 2.048256 6.911494 4.644123 5.663343 4.440499 6.333908 6.733449 5.358757 5.989025 6.096226 3.953486 3.329191 5.718061 5.138495 6.507219 4.434582 4.840698 6.296206 5.488326 1.100391 7.260605 4.545700 6.715437 6.157107 6.986821 7.741600 7.180171 3.654265 5.040359 7.352574 8.331503 7.015561 0.000000 6.340600 2.130412 6.334789 4.669185 4.380701 2.939352 4.953259 5.091412 4.167108 4.246442 5.077164 2.862011 2.734220 5.019691 3.333520 4.852412 4.016903 3.120427 4.731358 3.927453 1.106347 6.745648 5.075067 5.590803 4.866495 5.340998 6.097651 6.100694 2.433920 3.307202 5.766715 6.970846 5.580842 1.806219 0.000000 6.283739 2.137395 6.543018 4.849910 5.339849 4.579489 5.009434 5.605327 4.255682 4.957595 5.246311 2.878162 2.821327 5.216198 4.497683 5.330390 4.179571 4.431406 5.298562 4.860736 1.107602 7.233900 4.807200 6.254497 4.627209 6.077882 6.519213 6.276344 2.295159 4.625870 6.014710 6.926497 5.960532 1.803227 1.813247 0.000000 6.751921 4.828391 2.136876 2.242820 10.093216 7.744886 6.492760 7.047303 5.096493 7.586563 4.058983 5.149307 4.193063 2.754424 7.017095 8.917714 2.843890 7.909657 9.658116 9.203677 6.206647 1.102496 3.404205 11.462810 7.258821 6.438843 7.988148 4.500035 6.176306 6.049236 9.513579 7.690220 10.705116 6.664111 6.372694 6.865915 0.000000 6.721108 6.338858 2.060091 3.810532 11.300380 9.026471 6.848349 7.433148 5.654383 8.273155 4.340734 6.114831 5.448441 3.338158 7.935780 9.624517 4.064291 9.013317 10.552289 10.274330 7.703838 1.101054 4.824692 12.640153 7.727009 6.731593 8.211848 4.339385 7.199972 6.982649 10.072047 7.597621 11.588287 8.281280 7.827779 8.240392 1.813778 0.000000 6.000853 5.568950 2.130515 3.542706 9.795363 7.454610 5.884890 6.165318 4.742029 6.875583 3.592107 5.176348 4.636237 2.777384 6.414397 8.273157 3.469543 7.475355 9.140878 8.785886 6.772492 1.107918 4.913504 11.164938 6.833540 5.359691 6.999280 3.720899 6.202595 5.402496 8.814420 6.837486 10.207415 7.405610 6.672239 7.402673 1.812118 1.806605 0.000000 7.933511 5.436440 8.729624 7.502802 2.113478 0.994467 6.512969 5.773424 6.308701 4.405805 7.265763 5.473075 5.750916 7.501464 3.240324 4.619574 6.829902 1.955968 3.838450 2.437163 4.467845 8.886152 8.213707 3.509895 6.499874 5.928767 6.515655 8.058621 4.908110 3.603095 5.696396 8.259703 4.556183 4.703205 3.422449 4.937842 8.643355 9.976453 8.418801 0.000000 7.338944 2.301559 4.720739 2.132126 8.750579 7.005865 6.569639 7.472213 5.138398 7.450396 5.081657 4.195100 2.886799 4.060606 6.841433 8.358321 2.762447 7.224520 8.699017 8.170197 3.525875 5.043338 1.102937 9.908375 6.701521 7.460708 8.504551 6.062393 4.727534 6.314715 9.007310 8.274251 9.552688 3.586538 4.373494 3.955607 4.295307 5.805685 5.671504 7.614862 0.000000 6.913554 3.569192 3.773896 2.132205 9.965674 8.209199 6.498888 7.614706 5.067640 7.943521 4.633691 4.564664 3.450091 3.519101 7.569771 8.927513 2.731476 8.226918 9.516056 9.189821 4.916628 4.306713 1.106638 11.116214 6.737188 7.541127 8.559920 5.411537 5.330479 6.983702 9.422392 7.884807 10.382171 5.220926 5.687185 5.154851 3.748802 4.827190 5.186810 8.929013 1.814503 0.000000 8.173683 3.820580 4.451918 2.061985 10.201350 8.179605 7.612297 8.484479 6.102828 8.645988 5.636806 5.447326 4.092352 4.333107 7.993266 9.706822 3.331635 8.495766 10.148590 9.585113 5.156921 4.383271 1.101051 11.444173 7.939321 8.271461 9.514356 6.458133 6.181986 7.281884 10.354280 9.153749 11.068826 5.176627 5.854509 5.706219 3.462296 4.907738 5.171632 8.855648 1.810445 1.808381 0.000000 8.838718 8.425722 11.460195 10.745181 2.126785 4.651725 7.581601 6.669658 8.151021 5.227543 9.410846 7.631279 8.491740 10.138895 5.126811 4.278950 9.744420 4.074006 2.922380 2.770035 7.241387 11.973191 11.358068 1.106810 7.167651 7.273704 6.808179 9.977874 6.729324 6.108001 4.819210 8.725700 2.457698 7.645282 6.378030 7.091915 11.958419 13.028016 11.504274 4.113599 10.702113 11.817667 12.197427 0.000000 8.556358 7.533228 11.044948 10.078362 2.127153 4.672024 7.233265 6.675309 7.672850 5.243126 9.014235 6.950868 7.755219 9.661057 5.155155 4.280425 9.115261 4.096967 2.916693 2.778467 6.224137 11.666730 10.480599 1.106951 6.631880 7.417009 6.943821 9.694329 5.931890 6.140406 4.815621 8.544448 2.433423 6.559801 5.554233 5.892561 11.565988 12.733273 11.356900 4.145380 9.720967 10.886590 11.344540 1.810504 0.000000 9.772699 8.150510 11.793740 10.642776 2.052169 4.527310 8.398264 7.660414 8.686765 6.149459 9.933737 7.897663 8.513922 10.448173 5.718703 5.413100 9.818365 4.418714 4.007853 3.340507 6.828166 12.215983 11.110914 1.099758 7.961961 8.215868 8.006979 10.649870 6.969715 6.572753 6.112983 9.812236 3.748609 6.976732 6.042008 6.753202 12.037243 13.304787 11.815758 3.718142 10.340262 11.666911 11.865365 1.805705 1.805452 0.000000 C18H22O6 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 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:24,21,22,23,16,19,8,15,12,11,10,9,7,18,20,13,14,17,1,6,5,2,3,4/E:(2,3)(9,10)(16,17)(22,23)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s9;s2s12;s3s11;s10;s10;s4s13s14;s6s15;s16;s5s18s19;s2;s3;s4;s5;s7;s8;s8;s11;s12;s15;s16;s1;s19;s21;s21;s21;s22;s22;s22;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3671869 0.1332932 0.1091625 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= 17766 NPrTT= 90670 LenC2= 15001 LenP2D= 46345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.40D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1148.58921648221 -1148.65821210270 -0.068995620490 -1148.87754118838 -0.219329085682 -1148.91312947773 -0.035588289356 -1148.93405937949 -0.020929901753 -1148.93729914695 -0.003239767465 -1148.93734952054 -0.000050373585 -1148.93737011950 -0.000020598964 -1148.93740109389 -0.000030974389 -1148.93740121315 -0.000000119260 -1148.93740191300 -0.000000699851 -1148.93740217652 -0.000000263516 -1148.93740221192 -0.000000035407 -1148.93740221262 -0.000000000693 -1148.93740221273 -0.000000000116 -1148.93740221273 0.000000000003 -1148.93740221 16 1.143491413959e+03 -6.872034796346e+03 2.486669922683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518711. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 4.74D+02 9.06D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.65D+02 1.33D+00. 138 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 6.96D-01 5.23D-02. 138 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 3.06D-04 1.22D-03. 94 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.82D-08 1.98D-05. 7 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 3.08D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.82D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 655 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.023 -12.022 240.520 -33.523 -5.386 146.810 449.872 -29.228 476.793 -86.277 -35.121 261.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5351.800S 2017-07-26T04:23:37.000+02:00 -18.81308 -18.79038 -18.78566 -18.76730 -18.76049 -18.75844 -9.97135 -9.96843 -9.96776 -9.95636 -9.95550 -9.94537 -9.94469 -9.94265 -9.92521 -9.91910 -9.91731 -9.91695 -9.90796 -9.90486 -9.90421 -9.90386 -9.89338 -9.88117 -0.99177 -0.96356 -0.96278 -0.94330 -0.92760 -0.92595 -0.78455 -0.76531 -0.72002 -0.69074 -0.68229 -0.67329 -0.66664 -0.63419 -0.63379 -0.61154 -0.59897 -0.57013 -0.55933 -0.54617 -0.52744 -0.50908 -0.49524 -0.47405 -0.46534 -0.46340 -0.44298 -0.43616 -0.43100 -0.42901 -0.41463 -0.41037 -0.40679 -0.40440 -0.40129 -0.39120 -0.38852 -0.38101 -0.37513 -0.37440 -0.36876 -0.36585 -0.35774 -0.35466 -0.34560 -0.33424 -0.32224 -0.32202 -0.31134 -0.30634 -0.30224 -0.29942 -0.28995 -0.28714 -0.28325 -0.27343 -0.26540 -0.25484 -0.22571 -0.22131 -0.21621 -0.21301 -0.18824 -0.18003 -0.17377 -0.03816 -0.03142 -0.02179 -0.01227 0.01082 0.03130 0.04278 0.06292 0.07470 0.07734 0.07882 0.08301 0.09282 0.09958 0.10232 0.11162 0.11875 0.12268 0.13019 0.13640 0.14084 0.14414 0.14546 0.15015 0.15422 0.15942 0.16327 0.16644 0.17050 0.17247 0.17835 0.18059 0.18138 0.18682 0.19693 0.19893 0.20238 0.20457 0.21168 0.21641 0.21810 0.22847 0.23051 0.23658 0.24023 0.25229 0.26004 0.26428 0.27453 0.27657 0.28051 0.28340 0.28803 0.29537 0.30385 0.30622 0.30952 0.32013 0.32266 0.32927 0.33326 0.33612 0.33853 0.34306 0.35441 0.35496 0.36388 0.36991 0.37676 0.38157 0.38480 0.39047 0.39419 0.40122 0.40859 0.41546 0.41793 0.42681 0.42789 0.44014 0.44718 0.45282 0.45836 0.46924 0.48069 0.48640 0.49364 0.50933 0.51131 0.53130 0.53899 0.54455 0.56271 0.57960 0.58323 0.58679 0.59361 0.61606 0.61903 0.62985 0.63748 0.65188 0.66418 0.66752 0.69516 0.69879 0.72151 0.73411 0.74500 0.75313 0.76474 0.78504 0.79430 0.79679 0.80676 0.80837 0.82485 0.83058 0.84932 0.85877 0.86616 0.88831 0.90881 0.91073 0.91549 0.91865 0.92643 0.93153 0.94595 0.95742 0.97284 0.98376 1.00110 1.02089 1.02271 1.03069 1.03459 1.04438 1.05352 1.07344 1.08022 1.08872 1.09392 1.10169 1.11049 1.11867 1.13040 1.13750 1.15453 1.16063 1.17837 1.18987 1.19173 1.20345 1.21259 1.21520 1.22752 1.24635 1.27465 1.31029 1.32440 1.37328 1.38691 1.44379 1.48133 1.72302 1.74663 1.76092 1.77695 1.79363 1.82906 22.26998 22.33348 22.49737 22.52774 22.52959 22.54021 22.54473 22.56519 22.58783 22.60656 22.62635 22.65349 22.67485 22.70560 22.71096 22.73830 22.78667 22.81837 41.52452 41.53039 41.54560 41.56223 41.57593 41.59088 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 42 43 44 45 46 O O O O O O 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 H -0.463982 -0.285038 -0.293468 -0.298490 -0.324920 -0.438955 -0.208967 -0.636304 0.530333 0.542592 -0.563453 -0.573961 0.277207 0.269737 -0.486359 -0.454143 0.022535 0.137152 -0.321783 0.195038 -0.547016 -0.526232 -0.519442 -0.523755 0.216680 0.243604 0.200250 0.300863 0.261099 0.282829 0.228977 0.335866 0.238370 0.238798 0.260104 0.212421 0.264814 0.223610 0.209022 0.378226 0.255912 0.218420 0.223967 0.228149 0.225076 0.244619 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 C C C C C C C C C C C C C C C C C C -0.128116 -0.285038 -0.293468 -0.298490 -0.324920 -0.060730 0.007713 -0.192450 0.530333 0.542592 -0.262590 -0.312862 0.277207 0.269737 -0.203531 -0.225166 0.022535 0.137152 -0.083413 0.195038 0.164308 0.171214 0.178856 0.174090 0.00000 2.77731412e+00 -3.89209430e-01 -8.02726457e-01 2.82022934e+02 -1.20223446e+01 2.40520237e+02 -3.35231961e+01 -5.38555401e+00 1.46809841e+02 -5.9950 -0.0005 -0.0004 0.0004 7.1443 10.7426 14.0006 20.4981 38.0092 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3360 20.2185 37.9563 57.0017 59.5042 72.7834 85.1057 89.6532 99.9643 110.9569 143.4903 144.3926 164.0552 173.0395 175.5442 196.1023 201.5801 221.5793 229.1600 237.4083 255.1665 269.6450 281.5924 284.2031 295.9937 298.0480 335.1391 348.2996 370.5947 376.9180 407.4485 446.9948 457.5215 485.8451 494.3130 502.6404 505.0607 529.5422 558.8443 582.2298 605.2096 616.1354 653.3532 665.3723 711.2440 715.8687 730.5091 745.4332 760.0442 791.9631 846.5254 861.5562 868.8569 886.6826 901.7871 912.6100 933.1633 947.5565 955.1287 987.7028 994.5312 1012.6102 1017.0913 1064.5050 1108.8539 1110.1789 1112.6625 1114.6464 1117.1102 1117.9858 1145.1976 1152.3733 1154.8907 1156.8520 1158.7754 1161.7726 1176.6480 1193.3821 1202.7551 1222.2399 1226.1097 1263.2716 1276.7303 1293.9316 1301.1842 1303.9393 1371.3359 1383.0550 1399.5442 1410.0787 1422.5849 1436.5140 1437.6860 1445.4774 1454.7296 1456.8792 1458.1623 1460.0049 1465.8917 1467.8705 1471.3361 1476.5618 1482.7036 1483.5511 1487.8531 1497.4677 1581.9326 1594.7792 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