Gaussian 09 GINC-KIMIK2030 CBGUSER 000137905 EM64L-G09RevD.01 11-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 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,7,9,8,10,13,14,5,6,15,16,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:40O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s5;s2s6;;;s3s11s13;s4s12s14;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-836.inp" -scrdir="/scratch/" chk=000137905.chk nprocshared=4 mem=7GB #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 000137905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 12 13 13 13 14 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 11 12 15 16 7 9 11 8 10 12 8 27 28 10 29 30 15 16 15 17 19 16 18 20 21 31 22 32 23 33 24 34 25 35 26 36 25 37 26 38 39 40 1.2224 1.2369 1.2368 1.2224 1.3819 1.3818 1.4804 1.3949 1.3947 1.4541 1.3949 1.085 1.0869 1.3949 1.086 1.086 1.5095 1.5097 1.4545 1.3949 1.3948 1.4804 1.3821 1.3819 1.3948 1.0858 1.3947 1.0849 1.3949 1.0868 1.3949 1.086 1.3948 1.0861 1.3949 1.0861 1.3948 1.0861 1.3947 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 5 5 8 6 6 7 5 5 10 6 6 9 1 1 5 2 2 6 15 15 17 16 16 18 3 3 11 4 4 12 13 13 21 14 14 22 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 11 11 10 12 12 8 27 27 7 28 28 10 29 29 9 30 30 5 15 15 6 16 16 17 19 19 18 20 20 11 13 13 12 14 14 21 31 31 22 32 32 23 33 33 24 34 34 25 35 35 26 36 36 25 37 37 26 38 38 23 39 39 24 40 40 121.8872 119.0491 119.0637 120.0051 119.9861 120.0088 119.0552 122.9294 118.0152 119.9941 121.1798 118.8261 119.0613 121.924 119.0147 119.9971 122.0925 117.9103 123.133 116.4423 120.4247 124.1573 114.5394 121.2958 120.049 119.9499 120.0011 119.1173 119.02 121.8627 114.5638 124.1343 121.295 116.4454 123.1237 120.4309 119.9978 122.0882 117.9139 119.0686 122.9165 118.0147 119.994 121.2122 118.7937 119.0656 121.9517 118.9827 120.0054 120.0238 119.9708 120.0066 120.0252 119.9682 120.007 120.0069 119.986 120.0066 120.0062 119.9872 119.9947 120.0062 119.9991 119.99 120.0048 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 27 27 5 5 29 29 1 1 5 5 2 2 6 6 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 18 13 13 31 31 14 14 32 32 13 13 33 33 14 14 34 34 17 17 35 35 18 18 36 36 19 19 37 37 20 20 38 38 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 8 27 8 27 10 29 10 29 1 15 1 15 7 28 7 28 9 30 9 30 2 16 2 16 6 28 6 28 6 30 6 30 3 13 3 13 4 14 4 14 3 11 3 11 21 31 21 31 23 33 23 33 4 12 4 12 22 32 22 32 24 34 24 34 25 35 25 35 26 36 26 36 25 37 25 37 26 38 26 38 23 39 23 39 24 40 24 40 21 39 21 39 22 40 22 40 0.0006 -179.8403 179.9869 0.146 -0.0007 179.9843 -179.987 -0.002 -179.9408 -0.0026 0.0459 179.9841 -0.0096 179.9847 179.9916 -0.0141 0.0096 -179.8808 -179.9916 0.118 1.0524 -179.9983 -178.9464 0.0029 0.0045 -179.9899 179.8533 -0.1411 -0.0044 179.8904 -179.9899 -0.095 89.9972 -89.0858 -89.945 90.9719 89.9955 -89.9904 -89.0488 90.9654 -178.9879 0.0046 0.9347 179.9271 179.9132 0.0487 -0.0093 -179.8738 -179.9162 0.0884 0.0064 -179.989 -179.9889 -0.0041 -0.0623 179.9226 179.9244 0.0875 -0.0001 -179.837 -179.9181 0.0657 0.0065 179.9903 0.0029 -179.9663 179.8729 -0.0962 -0.009 -179.9581 179.836 -0.1131 0.0029 179.9931 179.9984 -0.0114 -0.0039 179.9945 -179.9881 0.0102 0.0064 -179.9929 179.9756 -0.0238 0.0115 -179.9906 179.9607 -0.0414 -0.0093 179.9901 -179.9995 -0.0001 -0.0051 179.997 179.9966 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88998 LenC2= 13511 LenP2D= 42076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.49D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00527 0.00693 0.00895 0.01080 0.01329 0.01808 0.01910 0.01915 0.01934 0.02029 0.02129 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02165 0.02191 0.02201 0.02230 0.02237 0.02240 0.02248 0.02265 0.02292 0.02598 0.03329 0.04116 0.04281 0.13501 0.15988 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16007 0.16021 0.16035 0.16108 0.21778 0.21925 0.22002 0.22011 0.22016 0.22820 0.23109 0.23321 0.23571 0.23804 0.24272 0.24678 0.24983 0.24987 0.25004 0.25013 0.25571 0.26218 0.27016 0.28061 0.29681 0.31888 0.32590 0.34570 0.35063 0.35173 0.35203 0.35265 0.35268 0.35269 0.35270 0.35273 0.35274 0.35282 0.35335 0.35391 0.35481 0.35678 0.36155 0.37680 0.38418 0.42296 0.42470 0.42494 0.42557 0.43148 0.43500 0.45612 0.46468 0.46482 0.46491 0.46499 0.46564 0.46632 0.46746 0.47870 0.48488 0.48688 0.51767 0.87727 0.88585 0.91604 0.94400 RFO step: Lambda=-1.45520428D-07. 1 2 3 0.00238294 0.00000248 0.00000000 0.00000115 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.39597 2.39605 2.39954 2.39948 2.69113 2.68838 2.82740 2.68845 2.69111 2.82720 2.65368 2.06534 2.06886 2.65376 2.06887 2.06534 2.92289 2.92271 2.81353 2.68965 2.69149 2.81355 2.68955 2.69146 2.66527 2.06606 2.66524 2.06613 2.65807 2.06970 2.65811 2.06972 2.67332 2.06943 2.67333 2.06944 2.67856 2.06958 2.67854 2.06958 2.07078 2.07077 2.08400 2.14287 2.05574 2.08406 2.05567 2.14288 2.09350 2.09659 2.09299 2.10563 2.06431 2.11323 2.10570 2.06433 2.11313 2.09341 2.09654 2.09313 2.12960 2.06769 2.08399 2.12977 2.06681 2.08461 2.14206 2.05568 2.08505 2.14170 2.05603 2.08507 2.04575 2.14169 2.09448 2.04640 2.14188 2.09354 2.09373 2.09724 2.09209 2.09379 2.09734 2.09194 2.10039 2.06510 2.11769 2.10036 2.06509 2.11774 2.09819 2.09126 2.09372 2.09812 2.09132 2.09373 2.09309 2.09558 2.09452 2.09308 2.09557 2.09454 2.09592 2.09344 2.09383 2.09594 2.09342 2.09382 0.00596 -3.12036 -3.09835 0.05851 0.00471 3.13974 3.11088 -0.03728 3.05032 -0.15872 -0.05456 3.01959 0.00458 3.13970 3.11092 -0.03715 0.00609 -3.12000 -3.09840 0.05869 -0.04825 3.02441 3.05682 -0.15372 -0.01058 3.13767 3.11577 -0.01916 -0.01071 3.11541 3.13762 -0.01944 2.22714 -0.86200 -0.84940 2.34465 2.22337 -0.86385 -0.85177 2.34420 3.09144 -0.10560 -0.02008 3.06607 -3.10794 0.05056 0.00310 -3.12158 3.11241 -0.02901 -0.00013 -3.14155 3.08887 -0.11019 -0.02247 3.06166 -3.10752 0.05071 0.00333 -3.12163 3.11223 -0.02913 -0.00012 -3.14148 -0.00393 -3.13874 3.12081 -0.01401 -0.00424 -3.13899 3.12077 -0.01398 -0.00200 3.13914 3.13941 -0.00263 -0.00219 3.13896 3.13917 -0.00287 0.00178 -3.13901 3.13659 -0.00421 0.00193 -3.13880 3.13667 -0.00406 0.00119 -3.14120 -3.13995 0.00085 0.00129 -3.14116 -3.13985 0.00088 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00007 0.00003 0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00007 0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00002 -0.00002 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00009 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00015 -0.00017 -0.00006 0.00003 0.00005 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00004 -0.00003 0.00003 0.00007 -0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00002 -0.00006 -0.00003 -0.00004 0.00004 0.00004 -0.00010 -0.00048 -0.00018 -0.00056 0.00006 -0.00004 0.00006 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00046 -0.00007 -0.00046 -0.00006 -0.00008 0.00002 -0.00003 0.00006 0.00001 0.00002 0.00002 0.00003 -0.00023 0.00046 0.00015 0.00083 -0.00011 -0.00043 -0.00048 -0.00080 0.00047 -0.00025 0.00050 -0.00022 0.00006 0.00006 0.00003 0.00003 -0.00006 -0.00005 -0.00003 -0.00003 -0.00036 -0.00002 -0.00034 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00005 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 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0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00022 0.00033 0.00052 -0.00007 -0.00001 -0.00035 -0.00029 0.00164 0.00103 0.00193 0.00132 -0.00017 0.00005 -0.00044 -0.00022 0.00013 0.00020 0.00041 0.00048 -0.00107 0.00025 -0.00134 -0.00002 0.00009 -0.00014 -0.00009 -0.00032 -0.00001 -0.00008 -0.00007 -0.00015 -0.00160 -0.00066 -0.00104 -0.00009 0.00168 0.00094 0.00040 -0.00034 -0.00096 -0.00196 -0.00103 -0.00202 -0.00002 -0.00012 0.00004 -0.00005 0.00009 0.00016 0.00003 0.00010 -0.00088 -0.00011 -0.00086 -0.00010 -0.00004 -0.00005 -0.00006 -0.00007 0.00005 0.00009 0.00007 0.00010 -0.00009 -0.00005 0.00000 0.00005 -0.00002 0.00002 0.00000 0.00003 -0.00006 -0.00009 -0.00013 -0.00015 -0.00001 -0.00005 -0.00005 -0.00008 0.00006 0.00011 0.00002 0.00007 0.00007 0.00001 0.00004 -0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00006 0.00001 -0.00003 0.00004 -0.00004 -0.00012 -0.00007 -0.00003 0.00004 0.00005 -0.00005 -0.00003 -0.00002 0.00004 0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00001 0.00016 0.00019 -0.00006 -0.00005 -0.00003 -0.00013 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00012 -0.00016 0.00008 0.00000 -0.00009 -0.00006 -0.00004 0.00010 -0.00001 -0.00004 0.00004 -0.00001 -0.00008 0.00008 -0.00004 -0.00003 0.00007 0.00005 -0.00041 0.00030 0.00014 -0.00002 -0.00003 -0.00018 0.00010 0.00008 -0.00011 0.00008 0.00003 0.00011 0.00009 -0.00028 -0.00029 0.00018 0.00016 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00006 -0.00002 -0.00004 0.00006 -0.00002 0.00005 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00010 0.00024 0.00032 0.00045 -0.00011 -0.00005 -0.00031 -0.00025 0.00154 0.00055 0.00175 0.00076 -0.00011 0.00001 -0.00038 -0.00025 0.00011 0.00017 0.00038 0.00045 -0.00153 0.00018 -0.00180 -0.00009 0.00001 -0.00012 -0.00013 -0.00026 0.00000 -0.00006 -0.00005 -0.00012 -0.00183 -0.00020 -0.00089 0.00074 0.00157 0.00051 -0.00008 -0.00114 -0.00049 -0.00221 -0.00053 -0.00224 0.00004 -0.00006 0.00008 -0.00002 0.00003 0.00010 0.00000 0.00007 -0.00124 -0.00014 -0.00120 -0.00010 -0.00001 -0.00002 -0.00005 -0.00006 0.00003 0.00004 0.00007 0.00008 -0.00011 -0.00006 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00007 -0.00012 -0.00014 -0.00002 -0.00005 -0.00004 -0.00006 0.00006 0.00010 0.00002 0.00006 0.00006 0.00000 0.00004 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00004 2.39592 2.39593 2.39947 2.39944 2.69117 2.68843 2.82735 2.68842 2.69110 2.82724 2.65369 2.06530 2.06888 2.65373 2.06889 2.06535 2.92305 2.92291 2.81347 2.68960 2.69147 2.81342 2.68956 2.69146 2.66527 2.06608 2.66524 2.06612 2.65808 2.06971 2.65810 2.06972 2.67334 2.06944 2.67334 2.06944 2.67857 2.06958 2.67856 2.06958 2.07077 2.07077 2.08404 2.14298 2.05558 2.08414 2.05567 2.14280 2.09344 2.09655 2.09309 2.10562 2.06428 2.11327 2.10569 2.06426 2.11322 2.09337 2.09652 2.09320 2.12965 2.06728 2.08429 2.12992 2.06679 2.08458 2.14188 2.05578 2.08514 2.14158 2.05611 2.08510 2.04587 2.14178 2.09420 2.04611 2.14206 2.09371 2.09370 2.09723 2.09213 2.09378 2.09733 2.09196 2.10035 2.06509 2.11775 2.10034 2.06505 2.11780 2.09816 2.09131 2.09369 2.09811 2.09136 2.09369 2.09307 2.09562 2.09450 2.09308 2.09559 2.09452 2.09595 2.09343 2.09381 2.09596 2.09342 2.09381 0.00606 -3.12013 -3.09804 0.05896 0.00461 3.13969 3.11057 -0.03753 3.05187 -0.15817 -0.05280 3.02035 0.00446 3.13971 3.11054 -0.03740 0.00620 -3.11983 -3.09802 0.05914 -0.04978 3.02459 3.05502 -0.15380 -0.01057 3.13755 3.11565 -0.01942 -0.01071 3.11534 3.13757 -0.01956 2.22532 -0.86220 -0.85028 2.34539 2.22494 -0.86333 -0.85185 2.34305 3.09095 -0.10780 -0.02061 3.06382 -3.10790 0.05050 0.00317 -3.12161 3.11244 -0.02891 -0.00013 -3.14149 3.08762 -0.11032 -0.02367 3.06157 -3.10753 0.05069 0.00328 -3.12169 3.11226 -0.02909 -0.00005 -3.14140 -0.00403 -3.13881 3.12080 -0.01397 -0.00425 -3.13898 3.12077 -0.01396 -0.00205 3.13907 3.13930 -0.00277 -0.00221 3.13891 3.13913 -0.00294 0.00185 -3.13891 3.13661 -0.00415 0.00199 -3.13879 3.13670 -0.00407 0.00121 -3.14122 -3.13991 0.00084 0.00126 -3.14115 -3.13986 0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.009301 0.002383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.331388e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 12 13 13 13 14 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 11 12 15 16 7 9 11 8 10 12 8 27 28 10 29 30 15 16 15 17 19 16 18 20 21 31 22 32 23 33 24 34 25 35 26 36 25 37 26 38 39 40 1.2679 1.2679 1.2698 1.2697 1.4241 1.4226 1.4962 1.4227 1.4241 1.4961 1.4043 1.0929 1.0948 1.4043 1.0948 1.0929 1.5467 1.5466 1.4889 1.4233 1.4243 1.4889 1.4232 1.4243 1.4104 1.0933 1.4104 1.0933 1.4066 1.0952 1.4066 1.0952 1.4147 1.0951 1.4147 1.0951 1.4174 1.0952 1.4174 1.0952 1.0958 1.0958 -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 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 7 7 9 8 8 10 5 5 8 6 6 7 5 5 10 6 6 9 1 1 5 2 2 6 15 15 17 16 16 18 3 3 11 4 4 12 13 13 21 14 14 22 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 11 11 10 12 12 8 27 27 7 28 28 10 29 29 9 30 30 5 15 15 6 16 16 17 19 19 18 20 20 11 13 13 12 14 14 21 31 31 22 32 32 23 33 33 24 34 34 25 35 35 26 36 36 25 37 37 26 38 38 23 39 39 24 40 40 119.4044 122.7774 117.7853 119.408 117.7812 122.7782 119.9487 120.1259 119.9196 120.6434 118.2764 121.0791 120.6477 118.2776 121.0736 119.9436 120.1231 119.9274 122.0169 118.4698 119.4038 122.027 118.4196 119.4391 122.7311 117.7821 119.4647 122.7103 117.8016 119.4657 117.2131 122.7099 120.0048 117.2503 122.7208 119.9512 119.9619 120.163 119.868 119.9654 120.1687 119.8591 120.3435 118.3216 121.3349 120.3416 118.3211 121.3373 120.2172 119.8206 119.961 120.2136 119.8236 119.9616 119.9251 120.0678 120.0071 119.9246 120.0671 120.0083 120.0871 119.9454 119.9675 120.0887 119.9441 119.9672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 27 27 5 5 29 29 1 1 5 5 2 2 6 6 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 18 13 13 31 31 14 14 32 32 13 13 33 33 14 14 34 34 17 17 35 35 18 18 36 36 19 19 37 37 20 20 38 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 8 27 8 27 10 29 10 29 1 15 1 15 7 28 7 28 9 30 9 30 2 16 2 16 6 28 6 28 6 30 6 30 3 13 3 13 4 14 4 14 3 11 3 11 21 31 21 31 23 33 23 33 4 12 4 12 22 32 22 32 24 34 24 34 25 35 25 35 26 36 26 36 25 37 25 37 26 38 26 38 23 39 23 39 24 40 24 40 21 39 21 39 22 40 22 0.3414 -178.7837 -177.5226 3.3523 0.27 179.8941 178.2401 -2.1359 174.7707 -9.0938 -3.1259 173.0095 0.2623 179.8913 178.2424 -2.1287 0.3489 -178.7629 -177.5255 3.3627 -2.7644 173.2857 175.1427 -8.8073 -0.6062 179.7753 178.5206 -1.0978 -0.6139 178.4996 179.7726 -1.1138 127.6059 -49.3887 -48.6668 134.3386 127.3898 -49.4947 -48.8028 134.3127 177.1264 -6.0503 -1.1508 175.6726 -178.0717 2.8971 0.1776 -178.8536 178.3277 -1.6624 -0.0077 -179.9978 176.979 -6.3133 -1.2874 175.4203 -178.0476 2.9053 0.1911 -178.856 178.3177 -1.6691 -0.0069 -179.9937 -0.225 -179.8367 178.809 -0.8027 -0.2431 -179.8508 178.8069 -0.8008 -0.1148 179.8592 179.875 -0.1509 -0.1252 179.8489 179.8611 -0.1647 0.1022 -179.8521 179.7134 -0.241 0.1107 -179.8398 179.7178 -0.2326 0.0683 -179.9774 -179.9058 0.0485 0.0742 -179.9754 -179.9 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,7,9,8,10,13,14,5,6,15,16,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:40O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s5;s2s6;;;s3s11s13;s4s12s14;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.444700 0.000000 3.393551 7.129108 0.000000 7.132518 3.392261 7.951978 0.000000 2.420251 5.092237 3.036583 5.366484 0.000000 5.092058 2.420315 5.363490 3.038613 2.840376 0.000000 3.713864 4.241334 3.039290 5.363328 1.424084 2.456112 0.000000 4.866469 2.838109 4.349054 4.366528 2.448811 1.422666 1.404268 0.000000 2.838217 4.866718 4.363302 4.350941 1.422630 2.448777 2.457895 2.823697 0.000000 4.241376 3.714101 5.359834 3.040315 2.456167 1.424077 2.837861 2.457966 1.404308 0.000000 1.267891 6.566376 2.408524 6.737985 1.496194 4.335026 2.563910 3.838806 2.499388 3.801487 0.000000 6.566037 1.267936 6.734796 2.408886 4.334925 1.496092 3.801312 2.499277 3.838705 2.563824 5.829580 0.000000 3.068981 8.441887 2.423275 9.221499 3.855662 6.524038 4.257147 5.639226 5.056889 6.269864 2.629113 7.957679 0.000000 8.441450 3.067700 9.218067 2.423379 6.523706 3.855189 6.268340 5.055124 5.640099 4.258339 7.957477 2.628331 10.206499 0.000000 2.422721 7.278069 1.269783 7.931519 2.627417 5.305457 3.036946 4.440689 3.909671 5.081313 1.546725 6.755965 1.488855 9.085999 0.000000 7.278371 2.422053 7.929043 1.269748 5.305897 2.627723 5.081703 3.910065 4.441049 3.037199 6.756497 1.546633 9.086867 1.488865 7.873309 0.000000 3.055880 8.902686 3.714966 9.516245 4.277704 6.906154 4.899531 6.204883 5.236840 6.481528 3.038177 8.327981 1.423302 10.348056 2.556178 9.345132 0.000000 8.897372 3.056164 9.509321 3.714753 6.901904 4.274727 6.475836 5.231465 6.202620 4.898369 8.323507 3.036710 10.343633 1.423249 9.340273 2.555887 10.434763 0.000000 4.410245 9.326168 2.845456 10.360003 5.042889 7.589236 5.191720 6.546411 6.333897 7.488323 3.912876 8.976207 1.424277 11.337696 2.494407 10.200503 2.459397 11.423035 0.000000 9.329818 4.407550 10.359055 2.846089 7.591892 5.044083 7.489105 6.333804 6.550507 5.195518 8.979383 3.912345 11.340981 1.424259 10.202581 2.494656 11.430983 2.459349 12.521792 0.000000 4.377489 10.126523 4.875645 10.859634 5.663574 8.217507 6.202098 7.479781 6.601377 7.821263 4.448427 9.604305 2.453596 11.572560 3.836863 10.636998 1.410401 11.569701 2.828335 12.665682 0.000000 10.121190 4.377034 10.852408 4.875650 8.213292 5.660775 7.815008 6.595475 7.478224 6.201747 9.599782 4.446912 11.567788 2.453576 10.631883 3.836678 11.569514 1.410382 12.657160 2.828359 12.643431 0.000000 5.407086 10.499465 4.251303 11.602825 6.259402 8.797228 6.434473 7.764343 7.498219 8.670833 5.083786 10.169461 2.455851 12.462548 3.795732 11.392991 2.835080 12.466080 1.406591 13.654917 2.453741 13.643437 0.000000 10.502217 5.404331 11.600981 4.251916 8.799028 6.259926 8.670202 7.496754 7.768226 6.438185 10.171784 5.082944 12.464910 2.455830 11.394175 3.795907 12.473347 2.835027 13.653785 1.406611 13.651351 2.453757 14.734437 0.000000 5.394754 10.865708 5.092257 11.831125 6.520995 9.076851 6.868917 8.176811 7.614259 8.818252 5.300737 10.454261 2.833226 12.571666 4.320755 11.592719 2.449248 12.534895 2.444762 13.722803 1.414659 13.638266 1.417435 14.734828 0.000000 10.864261 5.392903 11.826376 5.092565 9.075532 6.519788 8.814488 7.610265 8.178099 6.870758 10.453032 5.299467 12.570283 2.833180 11.590578 4.320729 12.538365 2.449192 13.717701 2.444763 13.642179 1.414665 14.730593 1.417425 14.696769 0.000000 4.060638 4.888376 2.446400 6.365863 2.187432 3.444814 1.092930 2.167372 3.450650 3.930627 2.800869 4.666247 3.782267 7.194560 2.670187 6.041427 4.633052 7.294931 4.480027 8.461687 5.844288 8.613273 5.724069 9.617923 6.311012 9.686590 0.000000 5.846247 2.476798 4.837179 4.813389 3.449644 2.167540 2.181239 1.094794 3.918188 3.439967 4.739928 2.663326 6.229329 5.207138 5.095231 4.198195 6.882718 5.201565 6.970139 6.553145 8.086051 6.527553 8.160281 7.644358 8.661559 7.634776 2.514644 0.000000 2.477204 5.846541 4.810065 4.838395 2.167526 3.449593 3.439928 3.918195 1.094800 2.181223 2.663463 4.739817 5.209917 6.230931 4.197887 5.095518 5.208019 6.881402 6.554909 6.975469 6.535128 8.085842 7.647922 8.165875 7.640850 8.664537 4.342688 5.012817 0.000000 4.888607 4.060840 6.361923 2.445099 3.444900 2.187395 3.930625 3.450690 2.167493 1.092932 4.666480 2.800769 7.196718 3.785128 6.041031 2.670252 7.301731 4.634488 8.461649 4.485650 8.621150 5.847095 9.619712 5.730282 9.691922 6.315908 5.023263 4.342678 2.514729 0.000000 2.436775 8.475274 4.059340 8.831497 3.821105 6.377821 4.658076 5.877065 4.546078 5.796934 2.671305 7.790814 2.187439 9.643202 2.795143 8.684683 1.093310 9.772280 3.452736 10.660933 2.172649 10.875515 3.928268 11.678972 3.438423 11.778720 4.638310 6.666090 4.397643 6.524599 0.000000 8.466246 2.439598 8.822090 4.058954 6.370498 3.816184 5.788473 4.538428 5.871809 4.654450 7.783026 2.669653 9.635412 2.187482 8.676828 2.794793 9.768667 1.093347 10.649632 3.452760 10.871905 2.172568 11.668148 3.928252 11.771489 3.438356 6.515053 4.389422 6.661609 4.637407 9.180569 0.000000 4.860818 9.207253 2.486003 10.340759 5.183183 7.591457 5.149108 6.460612 6.535461 7.613878 4.201247 8.936873 2.169847 11.407952 2.661579 10.210751 3.441714 11.527778 1.095239 12.609339 3.923299 12.806198 2.186400 13.784273 3.447118 13.876543 4.323200 6.785003 6.855288 8.623073 4.345106 10.739252 0.000000 9.214485 4.857623 10.342294 2.486957 7.596781 5.185903 7.617354 6.537595 6.466909 5.154440 8.943038 4.201162 11.414221 2.169831 10.215575 2.661975 11.538608 3.441663 12.612539 1.095247 12.817707 3.923330 13.788737 2.186451 13.884876 3.447142 8.626112 6.855737 6.792503 4.329630 10.753196 4.345135 12.674338 0.000000 4.834687 10.629169 5.844662 11.244525 6.244671 8.703608 6.875879 8.086218 7.019547 8.216960 5.084462 10.057791 3.445693 11.850382 4.725548 11.003432 2.173617 11.814966 3.923420 12.894041 1.095098 12.812750 3.445558 13.812391 2.178959 13.775452 6.629971 8.733064 6.852581 8.930786 2.499485 11.156754 5.018386 13.066854 0.000000 10.620830 4.835085 11.235155 5.844550 8.697156 6.240760 8.208401 7.011867 8.082897 6.874297 10.050661 5.082782 11.842654 3.445681 10.995788 4.725290 11.811681 2.173633 12.882386 3.923446 12.809429 1.095099 13.801058 3.445572 13.768053 2.178972 8.920202 6.843213 8.731102 6.631897 11.157398 2.499388 13.052353 5.018419 12.953951 0.000000 6.421882 11.251256 4.905272 12.490940 7.182381 9.655340 7.243898 8.547669 8.466915 9.609877 6.049015 10.997774 3.448746 13.353928 4.666534 12.271197 3.930245 13.332445 2.172907 14.573624 3.445507 14.516427 1.095174 15.660586 2.182018 15.635518 6.440587 8.853541 8.656766 10.585027 5.023410 12.500178 2.524898 14.714826 4.349429 14.647077 0.000000 11.256495 6.418585 12.490621 4.906060 9.658822 7.183710 9.610587 8.466403 8.553238 7.248808 11.002104 6.048309 13.358352 3.448722 12.274185 4.666785 13.341927 3.930190 14.574598 2.172916 14.526748 3.445524 15.662864 1.095172 15.642182 2.182019 10.584595 8.653889 8.861142 6.447889 12.513164 5.023391 14.712331 2.524951 14.660936 4.349446 16.604747 0.000000 6.404428 11.852055 6.164197 12.865657 7.584439 10.104303 7.920072 9.204728 8.649323 9.845509 6.371379 11.461891 3.929033 13.534579 5.416438 12.599030 3.440676 13.446784 3.436869 14.686841 2.179377 14.508233 2.182115 15.661820 1.095807 15.579483 7.349089 9.661258 8.646576 10.701918 4.341139 12.671151 4.355183 14.874902 2.508564 14.592253 2.512505 16.570772 0.000000 11.850363 6.402498 12.860567 6.164543 10.102763 7.583103 9.841222 8.644854 9.206130 7.922058 11.460413 6.370042 13.532819 3.928986 12.596559 5.416413 13.449980 3.440622 14.681230 3.436872 14.511888 2.179368 15.657041 2.182102 15.579075 1.095807 10.695793 8.639783 9.664588 7.354372 12.678204 4.341052 14.865992 4.355216 14.599538 2.508559 16.563446 2.512509 16.433078 0.000000 0.6134036 0.0635331 0.0629704 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= 268 268 269 269 270 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88998 LenC2= 12574 LenP2D= 39249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.56D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 264 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.68509094251 -1145.81112092075 -0.126029978234 -1145.98658716457 -0.175466243828 -1144.48868545121 1.497901713365 -1145.91182012706 -1.423134675848 -1146.00941039938 -0.097590272326 -1146.08809927337 -0.078688873986 -1146.11433219278 -0.026232919410 -1146.11475042603 -0.000418233255 -1146.11509288362 -0.000342457582 -1146.11510506413 -0.000012180517 -1146.11500717905 0.000097885084 -1146.11500509716 0.000002081885 -1146.11500808079 -0.000002983624 -1146.11500810341 -0.000000022620 -1146.11500821294 -0.000000109535 -1146.11500822630 -0.000000013357 -1146.11500822652 -0.000000000221 -1146.11500822658 -0.000000000061 -1146.11500822661 -0.000000000030 -1146.11500823 20 1.142485404315e+03 -6.691710472417e+03 2.393412642422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61629537e-01 -2.99384348e+00 2.70136658e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004473758 0.002332824 0.065825350 -0.000063005 0.000565372 -0.048093379 -0.020427265 0.042389074 -0.013716113 0.026115363 0.059820375 0.015607923 -0.032367241 0.004633988 0.011262573 0.004337622 0.003437537 0.000522111 0.008434867 -0.001267558 -0.026977891 -0.013389648 -0.000607759 -0.014336338 0.023825918 -0.000176472 0.013535302 -0.000672423 -0.000768910 0.018923240 0.007687835 -0.013288669 -0.036170275 0.008141946 -0.008890956 0.013644146 0.004009428 0.002814819 0.005896235 -0.017783644 0.027635241 -0.015495916 0.013909414 -0.012043670 -0.001485288 -0.015203124 -0.039462763 0.005366753 0.008341695 -0.013846534 0.005156858 -0.008603033 -0.024068844 -0.004952895 -0.016047690 0.003938638 -0.010422784 0.023640577 -0.000037014 0.014775772 0.006294346 -0.008969249 0.003863626 -0.006814007 -0.011281946 -0.003786294 -0.008219391 0.004806239 -0.005985476 0.010066949 0.004193892 0.006935918 -0.004948208 -0.012018181 -0.002656301 0.004805765 -0.012023574 0.002749616 -0.007566104 0.000650906 -0.000352376 0.005717992 0.000390409 -0.004963294 -0.005928149 0.000502162 0.005085984 0.007357993 0.000618236 0.000436272 0.005441581 0.003252489 0.004291934 -0.005634222 0.003728680 -0.004433343 0.001322231 0.007372044 0.000968324 -0.001558469 0.007751811 -0.001263831 0.002372402 -0.005388941 0.001885850 -0.002293107 -0.005649487 -0.001653209 -0.005148551 0.000318642 -0.003389068 0.005353680 0.000061771 0.003381383 -0.002868735 -0.005743006 -0.001610106 0.002832169 -0.005681612 0.001629008 0.065825350 0.014811263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.14761372694 -1146.14763239358 -0.000018666643 -1146.14763205356 0.000000340016 -1146.14763247557 -0.000000422007 -1146.14763249570 -0.000000020131 -1146.14763250590 -0.000000010195 -1146.14763250662 -0.000000000722 -1146.14763250662 0.000000000002 -1146.14763250667 -0.000000000052 -1146.14763251 9 1.140520713803e+03 -6.531356986761e+03 2.314899982396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784518 -18.784492 -18.780252 -18.780247 -10.013520 -10.013477 -10.010047 -10.010018 -9.947799 -9.947778 -9.938609 -9.938563 -9.936020 -9.935997 -9.933033 -9.933003 -9.932671 -9.932659 -9.931207 -9.931204 -9.927863 -9.927839 -9.927547 -9.927534 -9.927530 -9.927510 -0.983973 -0.983889 -0.965810 -0.965732 -0.809416 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57.380365 57.381493 105.843977 105.843880 105.841841 105.841664 1.140520713803D+03 PT6764.600S 2017-07-11T20:03:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.157618 -0.168817 -0.175140 -0.164880 0.363361 0.372204 -0.333314 -0.401806 -0.396274 -0.338122 -0.018023 -0.022127 0.357081 0.350541 -0.013180 -0.011451 -0.342498 -0.340856 -0.377594 -0.379403 -0.246152 -0.251171 -0.227914 -0.230140 -0.230411 -0.233112 0.261562 0.285255 0.287354 0.260272 0.250302 0.251188 0.282805 0.284142 0.240718 0.239388 0.243664 0.242711 0.244377 0.243081 0.00000 -10.01348 -10.01005 -10.01002 -9.94780 -9.94778 -9.93861 -9.93856 -9.93602 -9.93600 -9.93303 -9.93300 -9.93267 -9.93266 -9.93121 -9.93120 -9.92786 -9.92784 -9.92755 -9.92753 -9.92753 -9.92751 -0.98397 -0.98389 -0.96581 -0.96573 -0.80942 -0.79943 -0.79937 -0.73117 -0.71353 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13257 0.85909 0.97874 0.87928 1.33808 0.94450 1.07100 0.42749 0.34576 0.21843 1.13257 0.85909 0.97878 0.87925 1.33798 0.94461 1.07092 0.42738 0.34551 0.21867 1.13257 0.85909 0.97809 0.88118 1.28028 1.03636 1.03710 0.43141 0.27056 0.29539 1.13257 0.85909 0.97808 0.88125 1.28020 1.03720 1.03637 0.43153 0.26897 0.29701 1.17439 0.81384 0.75636 0.46781 0.90011 0.76712 0.92806 -0.10378 0.23065 -0.26806 1.17439 0.81384 0.75635 0.46788 0.90013 0.76723 0.92798 -0.10380 0.23069 -0.26793 1.17440 0.81391 0.75418 0.59227 0.94808 0.72771 0.92966 0.08950 0.21530 0.07562 1.17439 0.81396 0.75304 0.57938 0.91918 0.72882 0.96061 0.04180 0.21829 0.17895 1.17439 0.81396 0.75304 0.57941 0.91918 0.72877 0.96064 0.04178 0.21837 0.17890 1.17440 0.81391 0.75417 0.59239 0.94810 0.72769 0.92966 0.08939 0.21532 0.07575 1.17463 0.81360 0.78947 0.43787 0.93372 0.66801 0.86090 0.07930 0.18698 0.06060 1.17463 0.81360 0.78946 0.43777 0.93378 0.66824 0.86071 0.07920 0.18696 0.06074 1.17436 0.81389 0.75334 0.45339 0.87767 0.86790 0.86272 -0.05782 -0.06616 -0.00353 1.17436 0.81388 0.75334 0.45340 0.87791 0.86941 0.86098 -0.05857 -0.07186 0.00261 1.17462 0.81358 0.78845 0.43646 0.88920 0.80204 0.77486 0.09674 0.09062 0.13282 1.17462 0.81358 0.78850 0.43607 0.88915 0.80386 0.77312 0.09724 0.08907 0.13408 1.17441 0.81395 0.75706 0.57588 0.90653 0.85274 0.84000 0.15214 0.07256 0.18101 1.17441 0.81395 0.75706 0.57581 0.90689 0.85504 0.83737 0.15275 0.07085 0.18191 1.17441 0.81400 0.75559 0.56380 0.87605 0.88607 0.83942 0.06715 0.18563 0.19087 1.17441 0.81400 0.75559 0.56381 0.87630 0.88886 0.83637 0.06707 0.18571 0.19105 1.17441 0.81412 0.75529 0.52907 0.87922 0.88160 0.84674 0.01756 0.17287 0.16418 1.17441 0.81412 0.75529 0.52904 0.87941 0.88388 0.84428 0.01707 0.17212 0.16554 1.17441 0.81413 0.75522 0.53601 0.90136 0.86002 0.84563 0.13554 0.04202 0.16281 1.17441 0.81413 0.75522 0.53596 0.90174 0.86189 0.84336 0.13598 0.03897 0.16546 1.17446 0.81411 0.76080 0.53728 0.89763 0.86654 0.82344 0.13529 0.11504 0.09743 1.17446 0.81411 0.76079 0.53727 0.89783 0.86875 0.82103 0.13454 0.11230 0.10091 0.51217 0.22090 0.50915 0.21139 0.50916 0.21140 0.51214 0.22066 0.51306 0.22378 0.51309 0.22412 0.51008 0.21299 0.51009 0.21302 0.51481 0.24937 0.51481 0.24939 0.51488 0.24783 0.51488 0.24783 0.51494 0.24823 0.51494 0.24824 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.194947 -0.194757 -0.202037 -0.202260 0.333492 0.333235 -0.320623 -0.368420 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0.000062193 -0.000005913 -0.000008344 0.000025359 -0.000040712 -0.000031319 -0.000010688 0.000010329 0.000004848 -0.000022159 -0.000014902 -0.000035700 0.000012246 -0.000046618 0.000011009 -0.000001298 0.000058978 -0.000002120 0.000020451 -0.000035481 -0.000003829 0.000010320 0.000013933 -0.000018647 -0.000000531 0.000042143 -0.000030588 0.000017338 -0.000077221 0.000181830 -0.000046358 -0.000024455 -0.000019642 0.000032189 0.000029693 -0.000019217 0.000030376 0.000019346 -0.000012728 -0.000045436 0.000113581 -0.000033413 -0.000041910 0.000009026 0.000032560 -0.000020702 -0.000028721 0.000013675 0.000006126 0.000028681 0.000020640 0.000019808 -0.000044150 0.000016561 -0.000009405 -0.000002421 -0.000006924 -0.000004197 0.000010588 -0.000002498 0.000003514 -0.000006591 0.000002161 -0.000014960 0.000007272 0.000002605 0.000010586 -0.000000655 -0.000002797 -0.000006485 0.000001846 -0.000004834 -0.000000547 0.000007048 0.000004981 0.000005358 -0.000011448 -0.000001621 -0.000004693 0.000009817 -0.000001953 0.000000380 -0.000012228 -0.000000055 -0.000002489 0.000004795 -0.000000841 0.000000942 0.000009510 -0.000001925 0.000011348 -0.000008460 -0.000007399 -0.000009609 0.000009817 -0.000008751 0.000006321 -0.000000801 -0.000001015 -0.000005438 0.000002913 -0.000000298 0.000003858 0.000001500 -0.000000783 -0.000001287 -0.000000670 -0.000003291 0.000002454 0.000002272 0.000002027 -0.000000711 -0.000003068 0.000000968 0.000003434 328.2329999999998 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,7,9,8,10,13,14,5,6,15,16,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:40O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s5;s2s6;;;s3s11s13;s4s12s14;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000137905 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C22H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,7,9,8,10,13,14,5,6,15,16,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:40O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s5;s2s6;;;s3s11s13;s4s12s14;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19071.inp" -scrdir="/scratch/" chk=000137905-Freq.chk nprocshared=8 mem=21GB #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 000137905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000029 0.023569 0.007793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.269572e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1929.7887147118 288 680 288 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 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2.456167 1.424077 2.837862 2.457966 1.404309 0.000000 1.267890 6.566376 2.408524 6.737984 1.496194 4.335026 2.563910 3.838806 2.499387 3.801487 0.000000 6.566037 1.267936 6.734796 2.408886 4.334925 1.496092 3.801312 2.499276 3.838705 2.563824 5.829580 0.000000 3.068982 8.441887 2.423275 9.221499 3.855663 6.524038 4.257147 5.639227 5.056889 6.269865 2.629113 7.957679 0.000000 8.441450 3.067700 9.218066 2.423380 6.523706 3.855189 6.268340 5.055124 5.640099 4.258338 7.957477 2.628331 10.206499 0.000000 2.422720 7.278068 1.269783 7.931518 2.627417 5.305456 3.036946 4.440689 3.909670 5.081313 1.546725 6.755965 1.488856 9.085998 0.000000 7.278371 2.422054 7.929043 1.269748 5.305897 2.627723 5.081703 3.910064 4.441048 3.037199 6.756496 1.546633 9.086867 1.488865 7.873308 0.000000 3.055880 8.902685 3.714965 9.516244 4.277704 6.906153 4.899531 6.204883 5.236839 6.481528 3.038177 8.327981 1.423301 10.348055 2.556178 9.345131 0.000000 8.897372 3.056163 9.509320 3.714753 6.901903 4.274726 6.475836 5.231464 6.202620 4.898368 8.323506 3.036709 10.343633 1.423249 9.340272 2.555887 10.434762 0.000000 4.410245 9.326168 2.845456 10.360002 5.042889 7.589236 5.191720 6.546411 6.333896 7.488324 3.912876 8.976207 1.424276 11.337695 2.494407 10.200502 2.459396 11.423035 0.000000 9.329818 4.407550 10.359055 2.846089 7.591891 5.044082 7.489105 6.333803 6.550507 5.195517 8.979383 3.912345 11.340981 1.424259 10.202581 2.494656 11.430983 2.459349 12.521791 0.000000 4.377489 10.126523 4.875645 10.859633 5.663574 8.217507 6.202098 7.479781 6.601377 7.821263 4.448427 9.604304 2.453595 11.572560 3.836864 10.636998 1.410401 11.569701 2.828334 12.665681 0.000000 10.121190 4.377033 10.852407 4.875650 8.213291 5.660774 7.815007 6.595474 7.478224 6.201746 9.599782 4.446911 11.567788 2.453576 10.631882 3.836678 11.569514 1.410382 12.657160 2.828359 12.643431 0.000000 5.407085 10.499465 4.251303 11.602825 6.259402 8.797228 6.434473 7.764343 7.498219 8.670834 5.083786 10.169461 2.455851 12.462548 3.795732 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6.311012 9.686590 0.000000 5.846247 2.476797 4.837179 4.813388 3.449644 2.167540 2.181239 1.094794 3.918188 3.439968 4.739928 2.663326 6.229329 5.207137 5.095231 4.198195 6.882717 5.201564 6.970140 6.553144 8.086052 6.527552 8.160281 7.644357 8.661559 7.634775 2.514645 0.000000 2.477204 5.846542 4.810064 4.838395 2.167525 3.449593 3.439928 3.918195 1.094800 2.181223 2.663462 4.739817 5.209917 6.230931 4.197886 5.095518 5.208018 6.881402 6.554908 6.975469 6.535128 8.085842 7.647921 8.165875 7.640849 8.664537 4.342687 5.012817 0.000000 4.888607 4.060841 6.361922 2.445099 3.444899 2.187395 3.930625 3.450690 2.167493 1.092931 4.666480 2.800769 7.196718 3.785129 6.041030 2.670252 7.301730 4.634488 8.461649 4.485650 8.621150 5.847095 9.619712 5.730282 9.691922 6.315908 5.023263 4.342678 2.514729 0.000000 2.436775 8.475274 4.059340 8.831496 3.821105 6.377820 4.658075 5.877064 4.546078 5.796934 2.671305 7.790814 2.187438 9.643201 2.795143 8.684683 1.093310 9.772280 3.452735 10.660933 2.172649 10.875515 3.928268 11.678971 3.438423 11.778719 4.638309 6.666090 4.397643 6.524598 0.000000 8.466246 2.439598 8.822090 4.058954 6.370498 3.816184 5.788474 4.538427 5.871810 4.654450 7.783026 2.669653 9.635413 2.187482 8.676828 2.794793 9.768667 1.093346 10.649632 3.452760 10.871906 2.172567 11.668149 3.928251 11.771489 3.438355 6.515053 4.389422 6.661609 4.637408 9.180569 0.000000 4.860817 9.207252 2.486003 10.340758 5.183183 7.591456 5.149108 6.460612 6.535460 7.613878 4.201247 8.936873 2.169846 11.407952 2.661579 10.210750 3.441714 11.527777 1.095240 12.609339 3.923299 12.806197 2.186400 13.784272 3.447118 13.876543 4.323200 6.785003 6.855287 8.623073 4.345106 10.739252 0.000000 9.214485 4.857623 10.342294 2.486958 7.596780 5.185904 7.617354 6.537595 6.466910 5.154440 8.943038 4.201162 11.414221 2.169831 10.215575 2.661974 11.538608 3.441664 12.612539 1.095247 12.817707 3.923330 13.788737 2.186450 13.884876 3.447141 8.626112 6.855736 6.792503 4.329631 10.753196 4.345135 12.674338 0.000000 4.834687 10.629168 5.844662 11.244524 6.244672 8.703608 6.875878 8.086218 7.019547 8.216960 5.084462 10.057791 3.445693 11.850382 4.725548 11.003432 2.173617 11.814966 3.923419 12.894040 1.095098 12.812750 3.445558 13.812390 2.178959 13.775452 6.629970 8.733064 6.852581 8.930785 2.499485 11.156755 5.018386 13.066854 0.000000 10.620831 4.835084 11.235155 5.844550 8.697155 6.240759 8.208401 7.011866 8.082897 6.874297 10.050661 5.082782 11.842654 3.445680 10.995788 4.725290 11.811681 2.173633 12.882386 3.923446 12.809429 1.095098 13.801057 3.445571 13.768053 2.178972 8.920202 6.843212 8.731102 6.631897 11.157398 2.499388 13.052352 5.018418 12.953951 0.000000 6.421882 11.251256 4.905272 12.490940 7.182381 9.655340 7.243898 8.547670 8.466915 9.609877 6.049015 10.997775 3.448746 13.353928 4.666535 12.271197 3.930245 13.332445 2.172907 14.573624 3.445506 14.516427 1.095175 15.660585 2.182017 15.635518 6.440587 8.853541 8.656766 10.585027 5.023410 12.500179 2.524899 14.714826 4.349429 14.647077 0.000000 11.256496 6.418585 12.490621 4.906061 9.658822 7.183710 9.610587 8.466403 8.553238 7.248808 11.002104 6.048309 13.358352 3.448722 12.274184 4.666785 13.341927 3.930191 14.574598 2.172916 14.526748 3.445524 15.662864 1.095173 15.642182 2.182019 10.584596 8.653889 8.861143 6.447889 12.513164 5.023392 14.712331 2.524951 14.660936 4.349445 16.604748 0.000000 6.404427 11.852055 6.164196 12.865656 7.584439 10.104303 7.920072 9.204728 8.649323 9.845509 6.371379 11.461890 3.929032 13.534579 5.416438 12.599029 3.440676 13.446784 3.436868 14.686841 2.179377 14.508233 2.182115 15.661819 1.095807 15.579483 7.349088 9.661258 8.646575 10.701917 4.341139 12.671151 4.355183 14.874902 2.508564 14.592252 2.512505 16.570772 0.000000 11.850363 6.402498 12.860566 6.164542 10.102762 7.583102 9.841222 8.644853 9.206130 7.922057 11.460412 6.370041 13.532819 3.928985 12.596558 5.416413 13.449979 3.440622 14.681229 3.436872 14.511887 2.179368 15.657040 2.182102 15.579075 1.095806 10.695792 8.639782 9.664588 7.354371 12.678203 4.341051 14.865991 4.355215 14.599537 2.508559 16.563446 2.512508 16.433077 0.000000 C22H14O4 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 0 328.2329999999998 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,7,9,8,10,13,14,5,6,15,16,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:40O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s5;s2s6;;;s3s11s13;s4s12s14;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6134037 0.0635331 0.0629704 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= 17020 NPrTT= 88998 LenC2= 12574 LenP2D= 39249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.56D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 264 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.72555710823 -1145.83635767999 -0.110800571764 -1146.00908528300 -0.172727603005 -1144.77291959090 1.236165692093 -1146.01275568070 -1.239836089795 -1146.09969921374 -0.086943533043 -1146.14449871690 -0.044799503157 -1146.14734627860 -0.002847561703 -1146.14748440968 -0.000138131080 -1146.14750717619 -0.000022766513 -1146.14762557555 -0.000118399356 -1146.14762327463 0.000002300925 -1146.14762652013 -0.000003245499 -1146.14762653497 -0.000000014847 -1146.14762672395 -0.000000188975 -1146.14762673453 -0.000000010581 -1146.14762673487 -0.000000000344 -1146.14762673496 -0.000000000088 -1146.14762673501 -0.000000000051 -1146.14762674 19 1.140520756615e+03 -6.531357182895e+03 2.314900084833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307142. IVT= 271966 IEndB= 271966 NGot= 2818572288 MDV= 1952333787 LenX= 1952333787 LenY= 1952250402 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047352. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 1.06D+03 1.18D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.67D+02 2.52D+00. 120 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.07D+00 9.65D-02. 120 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 6.34D-04 2.49D-03. 103 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.82D-07 2.68D-05. 20 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.07D-11 3.11D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 3.56D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 606 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.831 -0.207 186.996 -8.647 0.173 201.633 690.412 -0.433 412.875 14.698 0.804 513.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3135.400S 2017-07-11T20:10:25.000+02:00 -18.78452 -18.78449 -18.78025 -18.78025 -10.01352 -10.01348 -10.01005 -10.01002 -9.94780 -9.94778 -9.93861 -9.93856 -9.93602 -9.93600 -9.93303 -9.93300 -9.93267 -9.93266 -9.93121 -9.93120 -9.92786 -9.92784 -9.92755 -9.92753 -9.92753 -9.92751 -0.98397 -0.98389 -0.96581 -0.96573 -0.80942 -0.79943 -0.79937 -0.73117 -0.71353 -0.71298 -0.70441 -0.69708 -0.69696 -0.65253 -0.62545 -0.60207 -0.57830 -0.57448 -0.56621 -0.55943 -0.54182 -0.51426 -0.51112 -0.48877 -0.47785 -0.45214 -0.45034 -0.43106 -0.42409 -0.42201 -0.41912 -0.41539 -0.41093 -0.40971 -0.40349 -0.39849 -0.39593 -0.39472 -0.38803 -0.38233 -0.37595 -0.37276 -0.36987 -0.35793 -0.35246 -0.33826 -0.33372 -0.33331 -0.33074 -0.32834 -0.32105 -0.31960 -0.31797 -0.26444 -0.26306 -0.25724 -0.25398 -0.24986 -0.24817 -0.24785 -0.24769 -0.20789 -0.20757 -0.14866 -0.12822 -0.11180 -0.08092 -0.06171 -0.05732 -0.05657 -0.03093 -0.01675 0.00872 0.07912 0.08287 0.08507 0.08817 0.09219 0.09663 0.11578 0.11601 0.11892 0.12170 0.12926 0.13120 0.13634 0.14258 0.14541 0.14899 0.15222 0.15342 0.15829 0.17257 0.18227 0.18616 0.19432 0.19492 0.20510 0.20618 0.21468 0.22205 0.22784 0.23357 0.23579 0.24632 0.24651 0.24952 0.26078 0.26306 0.26384 0.26720 0.26995 0.27500 0.27655 0.29928 0.30289 0.30865 0.30971 0.31167 0.31253 0.31703 0.32718 0.33097 0.33340 0.33606 0.33700 0.34515 0.34549 0.35177 0.35454 0.35691 0.36108 0.36471 0.36885 0.37102 0.37460 0.37510 0.38433 0.38712 0.39032 0.39330 0.39412 0.39685 0.40112 0.40521 0.40743 0.41342 0.41509 0.42785 0.43714 0.44021 0.44967 0.45626 0.45801 0.46971 0.47539 0.48021 0.49631 0.49844 0.50000 0.50875 0.51941 0.53575 0.54196 0.55120 0.57882 0.58017 0.58465 0.59505 0.59810 0.60085 0.60596 0.60649 0.63050 0.63086 0.64608 0.64851 0.65138 0.65913 0.66712 0.68994 0.70301 0.70384 0.70903 0.73350 0.73486 0.78265 0.80397 0.81887 0.82416 0.82511 0.84370 0.85093 0.86162 0.86880 0.87509 0.88985 0.89048 0.89648 0.90234 0.91827 0.92891 0.94607 0.95468 0.95659 0.95876 0.97110 1.00039 1.02222 1.02333 1.03186 1.03268 1.04206 1.04487 1.06573 1.09488 1.11871 1.13642 1.14952 1.16681 1.17838 1.19107 1.21943 1.24472 1.26659 1.28212 1.30767 1.30959 1.37967 1.46453 1.46951 1.47064 1.65194 1.65932 1.70840 1.71397 22.23064 22.33500 22.40162 22.48202 22.49571 22.51116 22.53285 22.53361 22.54677 22.54928 22.58043 22.58239 22.63992 22.65307 22.65800 22.65823 22.66581 22.66673 22.72186 22.75060 22.75287 22.76138 41.51678 41.51884 41.54317 41.54628 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.194947 -0.194757 -0.202041 -0.202264 0.333484 0.333226 -0.320617 -0.368409 -0.368432 -0.320777 -0.005093 -0.005088 0.324272 0.324537 0.000597 0.000703 -0.326287 -0.326052 -0.352981 -0.353181 -0.235070 -0.235172 -0.227146 -0.227131 -0.222023 -0.222013 0.266933 0.279452 0.279443 0.267207 0.263166 0.262786 0.276931 0.276895 0.235821 0.235804 0.237282 0.237282 0.236835 0.236823 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.194947 -0.194757 -0.202041 -0.202264 0.333484 0.333226 -0.053684 -0.088957 -0.088988 -0.053570 -0.005093 -0.005088 0.324272 0.324537 0.000597 0.000703 -0.063121 -0.063267 -0.076050 -0.076286 0.000752 0.000632 0.010136 0.010151 0.014812 0.014810 0.00000 -3.34722106e-03 2.26914956e+00 -1.28071838e-02 4.32830697e+02 -2.07433551e-01 1.86996427e+02 -8.64654754e+00 1.73388117e-01 2.01633370e+02 -1.9379 -0.0006 -0.0002 0.0004 1.3052 11.1728 13.8778 20.0760 21.4011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5426 19.9418 21.2743 34.2120 35.6775 48.9783 76.7236 99.4744 129.8626 134.8731 145.8861 151.7240 159.6294 216.8357 258.0021 259.2766 276.1106 278.4659 323.3146 345.1875 392.5790 397.0868 397.3706 402.8704 420.2335 425.0666 457.3025 459.4954 500.7686 519.7077 612.8440 612.8947 624.2990 647.6837 647.9502 676.5335 681.4802 688.9077 691.1000 713.5970 725.1528 739.1883 774.5712 794.2711 803.8040 847.5431 850.1472 859.0902 859.2624 859.4590 889.8435 951.7847 951.9728 988.4990 988.5439 993.8654 994.0804 998.5665 1002.3841 1006.4936 1010.8905 1011.1198 1015.7564 1021.1505 1036.4315 1044.0314 1089.0819 1089.1695 1124.8533 1175.5517 1175.6492 1183.6340 1188.0409 1195.3816 1209.9542 1220.6823 1292.2109 1296.5568 1313.0471 1320.8239 1321.0143 1375.9054 1390.4089 1390.4755 1412.7232 1436.5077 1436.5900 1478.6227 1478.8047 1489.9344 1529.6471 1541.7915 1544.7478 1551.5933 1577.1551 1586.8277 1586.9515 1609.4112 1609.4938 1615.9490 3132.9320 3132.9510 3144.4927 3144.5441 3154.8670 3155.1995 3155.7083 3155.7184 3166.6695 3166.7221 3177.9464 3178.7736 3178.9453 3181.2755 6.3049 6.3924 5.9704 4.7880 4.6545 3.9245 8.7482 8.4211 10.1712 6.8072 5.3711 5.5832 8.5919 7.0745 7.8775 6.0449 6.7521 8.2342 9.6173 9.7016 3.5595 2.8178 2.8286 3.8774 7.2055 5.2683 3.9990 5.2476 4.1757 7.7037 6.4403 6.4428 7.0343 7.5273 7.0685 5.5030 6.5798 2.2366 1.9101 2.4509 4.0485 2.5918 3.1642 3.7390 2.6125 3.3989 5.4225 1.2519 1.2503 1.2494 2.5541 1.4409 1.4438 5.2093 5.2085 1.4514 1.4492 1.5329 1.3922 3.0768 1.3904 1.3565 4.0380 2.6103 2.5312 2.4958 1.5792 1.5820 1.3834 1.0847 1.0743 1.3284 1.2530 1.1400 2.3522 2.8291 3.9205 4.3395 1.4038 1.3596 1.3602 5.2136 8.6585 8.6488 4.2483 2.3323 2.3288 2.2436 2.2419 2.4160 8.8499 9.2043 10.8220 11.9444 8.0513 6.2917 6.2989 6.0281 6.0284 6.2646 1.0857 1.0857 1.0888 1.0888 1.0897 1.0889 1.0937 1.0937 1.0979 1.0979 1.0951 1.0982 1.0981 1.0966 0.0007 0.0015 0.0016 0.0033 0.0035 0.0055 0.0303 0.0491 0.1011 0.0730 0.0674 0.0757 0.1290 0.1960 0.3089 0.2394 0.3033 0.3762 0.5923 0.6811 0.3232 0.2618 0.2632 0.3708 0.7497 0.5608 0.4927 0.6528 0.6170 1.2259 1.4251 1.4259 1.6153 1.8604 1.7485 1.4840 1.8004 0.6254 0.5375 0.7353 1.2543 0.8344 1.1185 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