Gaussian 09 GINC-KIMIK2131 CBGUSER 000035850 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 355.66399999999976 0 1 AuxInfo=1/0/N:26,24,25,7,22,23,9,20,16,18,12,8,13,15,17,11,14,21,10,19,1,4,5,6,3,2/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:45ClOOO1OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s2;s10;s10;s11;s4s11;;s12;s1s13s16;s14;s5s6s9;s15s18;s3s15;s15;s21;s22;s23s24;s3;s7;s7;s8;s8;s9;s9;s12;s13;s16;s18;s20;s22;s23;s24;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-488.inp" -scrdir="/scratch/" chk=000035850.chk nprocshared=8 mem=31GB #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 000035850 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 35 16 16 16 16 16 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 1 1 1 1 1 34.9688527 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 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 3 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 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 (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 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 18 18 20 21 22 22 23 23 24 24 25 26 26 26 17 8 10 21 26 14 19 42 19 8 9 27 28 29 30 19 31 32 11 12 13 14 16 33 17 34 18 20 21 22 17 35 20 36 37 23 24 38 25 39 25 40 41 43 44 45 1.721 1.4204 1.371 1.3636 1.4256 1.2394 1.3589 0.9809 1.2231 1.5234 1.5297 1.0966 1.0967 1.0978 1.0961 1.5116 1.0922 1.0955 1.3906 1.3907 1.395 1.4564 1.3949 1.0855 1.3949 1.0879 1.502 1.4735 1.3864 1.3867 1.395 1.0871 1.3411 1.084 1.0874 1.395 1.395 1.0862 1.3949 1.0867 1.3946 1.0861 1.086 1.0931 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 21 19 8 8 8 9 9 27 2 2 2 7 7 29 7 7 7 19 19 31 2 2 11 10 10 13 10 10 16 11 11 17 4 4 11 20 20 21 12 12 17 1 1 13 14 14 20 5 5 6 15 15 18 3 3 15 15 15 24 21 21 25 22 22 25 23 23 24 3 3 3 43 43 44 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 26 26 26 10 26 42 9 27 28 27 28 28 7 29 30 29 30 30 19 31 32 31 32 32 11 12 12 13 14 14 16 33 33 17 34 34 11 18 18 21 22 22 17 35 35 13 16 16 20 36 36 6 9 9 18 37 37 15 23 23 24 38 38 25 39 39 25 40 40 24 41 41 43 44 45 44 45 45 116.8473 116.9722 111.8604 112.2548 109.3913 109.3223 109.735 109.0387 106.9541 109.9757 111.7436 109.3259 106.6556 109.8536 109.246 111.891 110.2127 109.6008 108.0392 108.1277 108.8935 120.6242 118.7874 120.5883 119.7171 121.1472 119.1357 119.7032 122.8369 117.4318 119.992 120.3513 119.656 120.7832 120.653 118.5493 120.4603 118.3445 121.1953 120.0063 119.2254 120.7671 120.0251 119.9818 119.9931 120.5471 116.941 122.5119 123.0903 111.412 125.4976 124.5265 115.8293 119.6259 121.7967 118.8057 119.3975 119.4002 122.7378 117.8514 120.0067 120.4373 119.556 119.9979 120.023 119.9788 120.0023 120.0036 119.9941 110.8063 110.8418 108.0179 110.56 108.221 108.2856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 10 10 10 8 8 26 26 21 21 21 42 42 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 31 31 32 32 2 2 12 12 2 2 11 11 10 10 14 14 10 10 13 13 10 10 33 33 11 11 34 34 4 4 11 11 21 21 22 22 20 20 22 22 20 20 21 21 12 12 35 35 14 14 36 36 3 3 15 15 15 15 38 38 21 21 39 39 22 22 40 40 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 8 8 8 10 10 21 21 26 26 26 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 29 30 11 12 15 23 43 44 45 6 9 2 29 30 2 29 30 2 29 30 19 31 32 19 31 32 19 31 32 5 6 5 6 5 6 13 14 13 14 16 33 16 33 17 34 17 34 4 18 4 18 17 35 17 35 1 16 1 16 20 36 20 36 18 37 18 37 3 23 3 23 24 38 24 38 1 13 1 13 15 37 15 37 25 39 25 39 25 40 25 40 24 41 24 41 23 41 23 41 -150.2479 -31.9994 89.0607 149.9125 -30.0014 -90.0073 89.9972 65.7489 -57.3889 -175.8694 -0.278 179.5768 -60.7697 177.8862 59.6032 177.169 55.8249 -62.4581 60.3603 -60.9838 -179.2668 178.396 58.1593 -61.6684 -59.7385 -179.9751 60.1971 57.1031 -63.1335 177.0387 178.8749 -1.2745 -59.6273 120.2233 58.0801 -122.0693 -179.9025 0.0635 0.0098 179.9759 179.9121 -2.0671 -0.0019 178.0189 -0.0086 179.6748 -179.9754 -0.292 148.648 -29.9739 -31.3858 149.9923 -0.0073 179.5989 -178.1337 1.4725 179.9359 -0.0005 0.2503 -179.6861 -29.9891 149.9844 148.6346 -31.3918 149.0142 -29.4218 -30.9819 150.5821 -0.0015 179.9941 179.9945 -0.01 179.995 -1.2092 -0.001 178.7948 -179.9279 0.0085 0.472 -179.5916 -179.312 -0.9315 0.716 179.0965 -179.9846 -0.0367 0.0197 179.9676 0.0023 179.8098 -178.8521 0.9554 -0.0186 179.9561 -179.9669 0.0078 0.0075 -179.9672 -179.8001 0.2252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 270 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 16679 LenP2D= 51950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.75D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00225 0.00350 0.00456 0.00623 0.00805 0.00837 0.01474 0.01655 0.01754 0.01894 0.01939 0.02042 0.02101 0.02141 0.02150 0.02155 0.02157 0.02158 0.02171 0.02172 0.02178 0.02180 0.02200 0.02235 0.02295 0.02319 0.02376 0.02586 0.02732 0.02802 0.03602 0.03823 0.04284 0.04647 0.04900 0.05329 0.05780 0.06073 0.07682 0.08480 0.09422 0.10135 0.10910 0.11276 0.12205 0.13190 0.14473 0.15089 0.15485 0.15596 0.15948 0.15986 0.16006 0.16026 0.16046 0.16078 0.16112 0.16165 0.16347 0.16749 0.21408 0.21833 0.22064 0.22138 0.22310 0.22509 0.22571 0.22992 0.23664 0.24396 0.24725 0.24795 0.24925 0.24969 0.25103 0.25438 0.26064 0.26139 0.28344 0.29879 0.30555 0.31119 0.32104 0.32747 0.33741 0.34057 0.34086 0.34119 0.34148 0.34194 0.34349 0.34392 0.34571 0.34712 0.35014 0.35099 0.35161 0.35168 0.35251 0.35288 0.35312 0.35560 0.36055 0.36427 0.38522 0.39943 0.41870 0.42132 0.43133 0.43281 0.44156 0.45612 0.46079 0.46321 0.46589 0.46855 0.47016 0.47786 0.48458 0.49921 0.51222 0.52320 0.56528 0.61062 0.62066 0.86175 0.93465 1.63609 RFO step: Lambda=-1.48767700D-07. 1 2 3 0.00150322 0.00000369 0.00000000 0.00000074 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.44855 2.79203 2.65380 2.64406 2.76849 2.41619 2.64510 1.88251 2.36703 2.89100 2.91557 2.09181 2.08756 2.09440 2.09695 2.86275 2.09470 2.08672 2.70946 2.68349 2.68656 2.87468 2.66256 2.06500 2.64394 2.06788 2.79366 2.76543 2.71705 2.69108 2.65905 2.06696 2.59844 2.06128 2.07295 2.67570 2.65845 2.06836 2.66865 2.06679 2.67442 2.06738 2.07078 2.09211 2.09188 2.07773 2.07625 2.06583 1.90781 1.96639 1.88864 1.91206 1.91984 1.91316 1.86063 1.86383 1.91225 1.90759 1.92795 1.94816 1.90353 1.96003 1.90992 1.95716 1.87301 1.90226 1.85676 2.06532 2.11923 2.09852 2.05449 2.22811 2.00048 2.11015 2.10697 2.06606 2.11485 2.03887 2.12943 2.05826 2.11777 2.10672 2.08647 2.14759 2.04894 2.07136 2.10283 2.10899 2.08792 2.07837 2.11689 2.10370 2.04507 2.13440 2.12755 1.94411 2.21128 2.20382 2.03493 2.04442 2.01866 2.15383 2.11070 2.13018 2.07950 2.07347 2.09052 2.10675 2.08592 2.08313 2.08814 2.11184 2.10289 2.08353 2.09676 1.94213 1.94109 1.83108 1.91619 1.91617 1.91554 -3.12988 -1.04151 1.04333 -3.10835 0.01642 -3.13662 0.00837 1.06438 -1.07793 3.13546 -0.04191 3.07753 -1.09734 3.10764 0.98658 3.05932 0.98112 -1.13994 1.03725 -1.04095 3.12117 2.96390 0.88583 -1.17021 -1.21052 2.99459 0.93855 0.82993 -1.24814 2.97900 2.71985 -0.44520 -1.46374 1.65439 0.54025 -2.62479 3.11405 -0.01123 -0.01093 -3.13621 -3.12533 0.01378 -0.00087 3.13824 0.01488 -3.11788 -3.14092 0.00950 2.89791 -0.27517 -0.22779 2.88231 0.00904 -3.13619 -3.13013 0.00783 3.13289 -0.00700 -0.01800 3.12529 -0.03965 3.09483 3.13452 -0.01419 -3.06906 0.07615 0.09379 -3.04418 0.02074 -3.12416 -3.14092 -0.00264 3.11825 -0.01465 -0.00251 -3.13542 3.13809 -0.00519 0.00014 3.14004 -3.12833 0.00962 0.02074 -3.12448 -3.14092 0.00011 0.00425 -3.13791 0.00596 -3.12278 3.13890 0.01015 -0.00074 3.13853 3.14141 -0.00250 -0.00428 3.13965 3.12429 -0.01496 -0.00002 0.00003 0.00007 -0.00012 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00007 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00006 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00009 -0.00007 -0.00001 -0.00001 0.00001 -0.00001 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-0.00003 -0.00006 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00004 -0.00006 0.00004 0.00006 -0.00004 0.00006 0.00008 -0.00002 0.00070 0.00092 0.00071 0.00093 0.00074 0.00096 0.00010 0.00023 0.00003 0.00017 -0.00012 -0.00016 -0.00005 -0.00010 0.00003 -0.00005 -0.00008 -0.00016 -0.00002 0.00017 0.00011 0.00030 0.00001 -0.00001 0.00005 0.00003 -0.00007 -0.00008 0.00001 0.00000 0.00021 0.00031 0.00002 0.00012 -0.00082 -0.00092 -0.00095 -0.00105 -0.00019 -0.00026 -0.00007 -0.00014 0.00013 0.00011 0.00000 -0.00001 0.00005 0.00006 0.00006 0.00007 -0.00020 -0.00010 -0.00031 -0.00021 0.00010 0.00032 0.00017 0.00040 0.00010 0.00008 0.00012 0.00009 -0.00007 0.00002 -0.00029 -0.00020 -0.00007 -0.00016 -0.00005 -0.00013 -0.00006 0.00003 0.00016 -0.00041 -0.00003 0.00007 -0.00004 0.00001 0.00001 -0.00006 0.00000 -0.00001 -0.00001 -0.00005 0.00001 -0.00001 -0.00006 0.00000 0.00001 0.00000 -0.00009 -0.00004 -0.00003 -0.00004 -0.00005 0.00000 -0.00006 -0.00014 0.00004 0.00003 -0.00006 -0.00001 0.00009 -0.00008 0.00000 0.00004 -0.00009 -0.00005 -0.00012 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00004 0.00007 0.00009 -0.00004 -0.00018 0.00013 -0.00007 0.00017 -0.00014 0.00011 -0.00002 0.00020 -0.00008 -0.00004 -0.00013 0.00007 -0.00012 -0.00006 -0.00001 0.00000 -0.00002 0.00023 0.00005 -0.00003 -0.00002 0.00003 0.00005 -0.00008 -0.00003 0.00004 -0.00001 -0.00004 0.00005 -0.00001 -0.00025 0.00009 0.00017 -0.00006 0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00010 -0.00002 0.00012 -0.00003 0.00011 -0.00007 0.00023 0.00014 -0.00037 0.00023 -0.00007 -0.00016 0.00001 0.00001 -0.00002 0.00012 -0.00011 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00007 -0.00015 -0.00004 0.00001 -0.00001 0.00004 0.00016 -0.00057 -0.00051 -0.00036 0.00012 0.00030 -0.00129 -0.00146 0.00163 0.00178 0.00161 0.00011 0.00039 -0.00016 -0.00038 -0.00035 -0.00036 -0.00057 -0.00054 -0.00052 -0.00074 -0.00071 0.00011 0.00023 -0.00001 0.00028 0.00039 0.00016 0.00043 0.00055 0.00031 -0.00037 -0.00007 -0.00052 -0.00022 -0.00026 0.00004 0.00026 0.00019 0.00009 0.00002 -0.00022 -0.00026 -0.00004 -0.00009 -0.00005 -0.00014 0.00001 -0.00008 0.00149 0.00177 0.00142 0.00170 -0.00005 -0.00011 -0.00001 -0.00007 -0.00006 -0.00004 0.00003 0.00005 0.00008 0.00068 -0.00020 0.00040 -0.00228 -0.00212 -0.00289 -0.00273 -0.00123 -0.00106 -0.00065 -0.00048 0.00098 0.00087 0.00039 0.00028 0.00011 0.00009 0.00018 0.00016 0.00000 -0.00016 -0.00063 -0.00079 0.00045 0.00017 0.00027 -0.00001 -0.00007 -0.00024 0.00004 -0.00013 0.00006 0.00022 0.00034 0.00049 -0.00017 -0.00032 0.00000 -0.00015 3.44849 2.79206 2.65395 2.64365 2.76846 2.41625 2.64506 1.88252 2.36704 2.89094 2.91557 2.09181 2.08755 2.09435 2.09696 2.86274 2.09464 2.08672 2.70947 2.68348 2.68646 2.87464 2.66252 2.06496 2.64390 2.06788 2.79360 2.76529 2.71709 2.69111 2.65899 2.06695 2.59853 2.06120 2.07295 2.67574 2.65836 2.06830 2.66853 2.06681 2.67439 2.06735 2.07077 2.09208 2.09189 2.07769 2.07633 2.06592 1.90776 1.96620 1.88877 1.91199 1.92001 1.91302 1.86074 1.86382 1.91245 1.90751 1.92791 1.94804 1.90359 1.95991 1.90986 1.95714 1.87301 1.90224 1.85699 2.06537 2.11920 2.09850 2.05453 2.22816 2.00039 2.11012 2.10701 2.06604 2.11481 2.03892 2.12942 2.05801 2.11785 2.10688 2.08641 2.14762 2.04899 2.07136 2.10283 2.10899 2.08789 2.07836 2.11694 2.10360 2.04505 2.13452 2.12752 1.94422 2.21121 2.20405 2.03508 2.04405 2.01889 2.15375 2.11054 2.13018 2.07952 2.07346 2.09064 2.10664 2.08590 2.08313 2.08814 2.11184 2.10288 2.08348 2.09682 1.94197 1.94105 1.83108 1.91618 1.91621 1.91569 -3.13045 -1.04203 1.04296 -3.10823 0.01672 -3.13791 0.00692 1.06601 -1.07615 3.13707 -0.04180 3.07792 -1.09751 3.10727 0.98623 3.05897 0.98056 -1.14048 1.03672 -1.04169 3.12046 2.96402 0.88605 -1.17022 -1.21024 2.99498 0.93870 0.83036 -1.24760 2.97931 2.71948 -0.44527 -1.46426 1.65417 0.53999 -2.62476 3.11431 -0.01103 -0.01084 -3.13618 -3.12555 0.01352 -0.00092 3.13815 0.01483 -3.11802 -3.14091 0.00943 2.89940 -0.27341 -0.22637 2.88401 0.00899 -3.13630 -3.13014 0.00776 3.13283 -0.00704 -0.01797 3.12534 -0.03957 3.09551 3.13432 -0.01379 -3.07134 0.07404 0.09090 -3.04691 0.01951 -3.12522 -3.14157 -0.00312 3.11924 -0.01378 -0.00213 -3.13514 3.13820 -0.00510 0.00032 3.14020 -3.12833 0.00946 0.02012 -3.12528 -3.14047 0.00029 0.00452 -3.13792 0.00590 -3.12302 3.13894 0.01002 -0.00068 3.13875 -3.14144 -0.00201 -0.00444 3.13933 3.12429 -0.01512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000020 0.008070 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.488749e-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 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 18 18 20 21 22 22 23 23 24 24 25 26 26 26 17 8 10 21 26 14 19 42 19 8 9 27 28 29 30 19 31 32 11 12 13 14 16 33 17 34 18 20 21 22 17 35 20 36 37 23 24 38 25 39 25 40 41 43 44 45 1.8249 1.4775 1.4043 1.3992 1.465 1.2786 1.3997 0.9962 1.2526 1.5299 1.5429 1.1069 1.1047 1.1083 1.1097 1.5149 1.1085 1.1042 1.4338 1.42 1.4217 1.5212 1.409 1.0928 1.3991 1.0943 1.4783 1.4634 1.4378 1.4241 1.4071 1.0938 1.375 1.0908 1.097 1.4159 1.4068 1.0945 1.4122 1.0937 1.4152 1.094 1.0958 1.1071 1.107 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 8 21 19 8 8 8 9 9 27 2 2 2 7 7 29 7 7 7 19 19 31 2 2 11 10 10 13 10 10 16 11 11 17 4 4 11 20 20 21 12 12 17 1 1 13 14 14 20 5 5 6 15 15 18 3 3 15 15 15 24 21 21 25 22 22 25 23 23 24 3 3 3 43 43 44 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 26 26 26 10 26 42 9 27 28 27 28 28 7 29 30 29 30 30 19 31 32 31 32 32 11 12 12 13 14 14 16 33 33 17 34 34 11 18 18 21 22 22 17 35 35 13 16 16 20 36 36 6 9 9 18 37 37 15 23 23 24 38 38 25 39 39 25 40 40 24 41 41 43 44 45 44 45 45 118.9606 118.3631 109.3092 112.6656 108.211 109.5531 109.9988 109.6162 106.6061 106.7897 109.5636 109.2971 110.4632 111.6216 109.0642 112.3012 109.4303 112.1368 107.3154 108.9913 106.3846 118.3339 121.4229 120.2362 117.7139 127.6614 114.6188 120.9028 120.7206 118.3764 121.172 116.8186 122.0073 117.9297 121.339 120.706 119.5458 123.0481 117.3954 118.68 120.4834 120.8362 119.6289 119.082 121.289 120.533 117.1737 122.292 121.8995 111.3895 126.6972 126.2697 116.5932 117.1369 115.6605 123.4052 120.934 122.0502 119.1468 118.8012 119.778 120.7079 119.5142 119.3546 119.6416 120.9996 120.4868 119.3777 120.1353 111.2757 111.216 104.9129 109.7896 109.7884 109.7522 -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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 10 10 10 8 8 26 26 21 21 21 42 42 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 31 31 32 32 2 2 12 12 2 2 11 11 10 10 14 14 10 10 13 13 10 10 33 33 11 11 34 34 4 4 11 11 21 21 22 22 20 20 22 22 20 20 21 21 12 12 35 35 14 14 36 36 3 3 15 15 15 15 38 38 21 21 39 39 22 22 40 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 8 8 8 10 10 21 21 26 26 26 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 29 30 11 12 15 23 43 44 45 6 9 2 29 30 2 29 30 2 29 30 19 31 32 19 31 32 19 31 32 5 6 5 6 5 6 13 14 13 14 16 33 16 33 17 34 17 34 4 18 4 18 17 35 17 35 1 16 1 16 20 36 20 36 18 37 18 37 3 23 3 23 24 38 24 38 1 13 1 13 15 37 15 37 25 39 25 39 25 40 25 40 24 41 24 41 23 41 23 -179.3288 -59.6743 59.7782 -178.0954 0.9408 -179.715 0.4797 60.9845 -61.7609 179.6487 -2.4013 176.3295 -62.8731 178.0547 56.5266 175.2864 56.2143 -65.3139 59.4299 -59.6422 178.8296 169.8192 50.7541 -67.0483 -69.3576 171.5773 53.7749 47.5517 -71.5134 170.6842 155.8361 -25.5078 -83.8663 94.7898 30.9542 -150.3897 178.4219 -0.6433 -0.6262 -179.6914 -179.0682 0.7895 -0.0501 179.8077 0.8524 -178.6415 -179.9616 0.5445 166.0381 -15.7663 -13.0516 165.144 0.5177 -179.6903 -179.3433 0.4487 179.5014 -0.4012 -1.0313 179.0661 -2.2718 177.3206 179.5947 -0.8128 -175.8442 4.3632 5.3739 -174.4187 1.1883 -179.0011 -179.9616 -0.1511 178.6626 -0.8396 -0.1439 -179.6461 179.7993 -0.2976 0.0081 179.9112 -179.2403 0.5513 1.1886 -179.0198 -179.9612 0.0065 0.2434 -179.7889 0.3417 -178.9224 179.8457 0.5816 -0.0425 179.8246 -180.0105 -0.1435 -0.2452 179.8888 179.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 355.66399999999976 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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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74381 1.22405 0.97436 1.00981 1.08805 0.92208 1.78513 1.80173 1.80216 0.22814 0.22696 0.22757 0.70617 0.91551 0.91376 0.56328 0.91053 0.95642 1.13219 0.85946 0.93530 0.89259 1.10596 1.09503 1.27946 0.28650 0.22236 0.44364 1.13214 0.85961 0.92952 0.88671 1.36489 1.14308 0.98491 0.46273 0.36809 0.13892 1.13249 0.85919 0.97440 0.85914 1.31139 1.08134 0.99194 0.43725 0.21979 0.33111 1.13228 0.85943 0.94863 0.88038 1.02212 1.26314 1.19481 0.20600 0.49956 0.40204 1.13248 0.85919 0.97372 0.84885 1.29235 1.02017 1.08689 0.41127 0.36013 0.23374 1.17423 0.81415 0.72304 0.63733 0.85047 0.94092 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-292.0200 71.7209 -3.5011 -4.9564 59.1220 -21.0029 -58.8874 -9.5333 -7.6720 8.3694 -11460.5349 -2699.2729 -1040.4041 123.1832 -32.3000 147.1798 -70.8927 -76.7528 28.2273 -2413.2696 -2159.8157 -670.1649 -92.6562 22.3634 38.0675 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 0 355.66399999999976 AuxInfo=1/0/N:26,24,25,7,22,23,9,20,16,18,12,8,13,15,17,11,14,21,10,19,1,4,5,6,3,2/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:45ClOOO1OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s2;s10;s10;s11;s4s11;;s12;s1s13s16;s14;s5s6s9;s15s18;s3s15;s15;s21;s22;s23s24;s3;s7;s7;s8;s8;s9;s9;s12;s13;s16;s18;s20;s22;s23;s24;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042565 0.000000 9.942184 6.888251 0.000000 5.234916 4.277409 4.755228 0.000000 10.963543 5.262086 7.561897 7.820365 0.000000 10.737449 4.721014 7.031785 7.549953 2.319729 0.000000 8.318173 2.414377 7.785194 6.404228 3.734661 2.928269 0.000000 6.893367 1.477479 8.076853 5.749481 4.952813 4.395194 1.529850 0.000000 8.790508 2.949537 7.252170 6.275096 2.408494 2.476239 1.542855 2.557335 0.000000 4.638527 1.404329 7.286084 3.745645 6.541077 6.116559 3.743086 2.482825 4.262105 0.000000 4.132710 2.437032 6.465702 2.402277 7.183512 6.799943 4.841020 3.790265 5.115864 1.433782 0.000000 4.103268 2.463334 8.688019 4.864324 7.426551 7.063529 4.362135 2.861294 5.076316 1.420040 2.474428 0.000000 2.795047 3.721252 7.325529 2.731054 8.523398 8.214261 6.131669 4.926051 6.447693 2.443924 1.421665 2.810232 0.000000 5.253594 3.029942 4.966960 1.278590 6.889347 6.482288 5.161195 4.507120 5.157039 2.652377 1.521217 3.922534 2.477311 0.000000 9.093371 4.869553 2.401517 4.304958 5.620746 4.786321 5.453802 5.888604 5.042852 5.570281 5.138822 6.978506 6.317118 3.868965 0.000000 2.793998 3.750345 9.327407 5.029439 8.729803 8.430166 5.768793 4.269868 6.421768 2.461063 2.865818 1.408964 2.445893 4.379969 7.872006 0.000000 1.824893 4.217713 8.702297 4.125289 9.198151 8.917410 6.507317 5.109852 6.991536 2.813636 2.457189 2.422410 1.399114 3.792442 7.565998 1.407109 0.000000 6.621086 2.866565 4.132417 2.405507 5.889172 5.247658 4.446459 4.223702 4.359961 3.172231 2.606970 4.581885 3.832642 1.478340 2.532406 5.366983 5.042328 0.000000 10.178095 4.242016 7.139495 7.155504 1.399725 1.252578 2.539530 3.896347 1.514903 5.606237 6.327351 6.511806 7.712282 6.103023 4.949044 7.864339 8.370627 5.033632 0.000000 7.706167 4.147635 2.765481 2.843758 6.079967 5.458247 5.359953 5.410638 5.043066 4.540431 3.864686 5.951279 4.944949 2.478233 1.463404 6.690862 6.245822 1.375033 5.372526 0.000000 10.165347 6.292923 1.399177 5.120381 6.497837 5.771794 6.818842 7.317218 6.300299 6.932983 6.366004 8.347686 7.431896 4.975043 1.437800 9.169089 8.744962 3.804607 6.011648 2.506780 0.000000 9.607592 4.596072 3.696303 5.262919 4.696110 3.492598 4.565758 5.303952 4.222913 5.588744 5.519168 6.927852 6.839239 4.531012 1.424058 8.006437 7.947083 3.056543 3.878896 2.538199 2.445291 0.000000 11.500153 7.232825 2.478702 6.517416 6.581361 5.749314 7.346307 8.078849 6.787705 8.034129 7.612203 9.434763 8.746222 6.286948 2.482965 10.353020 10.025054 5.009731 6.186521 3.811067 1.415920 2.821347 0.000000 11.001789 5.806278 4.230907 6.624956 4.801105 3.446313 5.309819 6.301684 4.908601 6.897584 6.911184 8.194624 8.240548 5.935223 2.476533 9.328838 9.328256 4.462187 4.133994 3.829323 2.833415 1.406792 2.454609 0.000000 11.872837 7.021670 3.750765 7.156692 5.806263 4.725358 6.691685 7.635139 6.183537 8.013673 7.840470 9.362468 9.095239 6.684283 2.856386 10.418824 10.278805 5.267884 5.359964 4.319302 2.446470 2.435969 1.412189 1.415239 0.000000 11.188834 8.349837 1.465024 6.008454 8.635416 8.167262 9.169370 9.522445 8.573404 8.737940 7.871661 10.134857 8.652785 6.359212 3.750899 10.732849 10.043208 5.593057 8.329647 4.229147 2.459993 4.904802 2.876705 5.135104 4.288563 0.000000 9.034740 3.372373 8.804280 7.485010 3.959051 3.168200 1.106941 2.150401 2.184923 4.595888 5.806493 4.965482 7.031269 6.235201 6.445043 6.364477 7.258296 5.545033 2.872286 6.440582 7.775491 5.442150 8.189726 6.007607 7.406543 10.163616 0.000000 8.563667 2.645486 7.258516 6.296771 4.064423 2.620261 1.104691 2.166105 2.178331 3.981928 4.918771 4.756493 6.254664 5.051491 4.873892 6.129765 6.751912 4.133982 2.696596 4.936208 6.219590 3.876388 6.677580 4.564867 5.969548 8.622339 1.773304 0.000000 6.831532 2.123192 8.697788 6.247947 5.860994 5.005576 2.180445 1.108310 3.517037 2.774587 4.129833 2.804003 5.118345 5.002270 6.499537 4.142922 5.118513 4.790088 4.710031 6.018444 7.933459 5.883656 8.680281 6.846438 8.201017 10.147923 2.468173 2.509944 0.000000 6.806987 2.120823 8.750097 6.132555 5.081111 4.989737 2.196096 1.109659 2.808643 2.771749 4.107992 2.815156 5.088082 4.971552 6.647497 4.141123 5.097716 4.890952 4.263780 6.086915 8.054524 6.131184 8.847216 7.128386 8.436722 10.188464 2.546266 3.102261 1.806404 0.000000 8.174214 2.535416 6.353231 5.261952 2.840990 3.005233 2.178746 2.733872 1.108468 3.745141 4.349100 4.771132 5.695812 4.210446 4.255714 6.027590 6.396355 3.434412 2.126784 4.093614 5.524128 3.692672 6.175717 4.599229 5.780319 7.697882 3.093681 2.587537 3.772678 3.025845 0.000000 8.930043 3.473925 8.061656 6.799934 2.478261 3.286526 2.209916 2.899611 1.104246 4.619636 5.544149 5.232644 6.772048 5.736223 5.963525 6.529644 7.185213 5.138987 2.145471 5.864474 7.182459 5.235038 7.687408 5.896513 7.116556 9.363050 2.516894 3.107687 3.889206 2.711756 1.771614 0.000000 4.948674 2.722806 9.409134 5.858243 7.271054 6.900440 4.030088 2.511044 4.906072 2.189989 3.469256 1.092751 3.902807 4.832461 7.527542 2.154706 3.405979 5.280038 6.346348 6.645435 8.938249 7.282597 9.926453 8.455013 9.708002 10.869752 4.410872 4.547560 2.257455 2.296192 4.841125 4.960782 0.000000 2.955639 4.582618 7.003667 2.297759 9.123611 8.841854 6.990069 5.886167 7.188243 3.422101 2.149957 3.904116 1.094273 2.581283 6.356531 3.446995 2.185844 4.036552 8.365916 4.917115 7.312414 7.085706 8.684259 8.487469 9.196907 8.237400 7.944865 7.041360 6.125270 6.082918 6.337307 7.549100 4.996740 0.000000 2.929102 4.638315 10.420061 6.088634 9.486613 9.215051 6.434273 4.905473 7.166942 3.452986 3.959596 2.178332 3.437610 5.472892 8.937454 1.093789 2.180401 6.445027 8.634435 7.777308 10.248257 9.015934 11.415628 10.313132 11.439655 11.825194 6.889740 6.858243 4.642609 4.649569 6.881069 7.180754 2.483258 4.355375 0.000000 6.868080 2.118612 4.860240 3.350935 5.285294 4.421657 3.435057 3.318861 3.551179 2.817062 2.773933 4.190677 4.147238 2.201853 2.835320 5.197373 5.158206 1.090780 4.264245 2.164040 4.250342 2.817935 5.256726 4.176598 5.221651 6.320177 4.517649 3.058412 3.858367 4.115474 2.790826 4.419935 4.705766 4.595848 6.222837 0.000000 7.649316 4.940722 2.347468 2.475482 6.931944 6.489842 6.360359 6.290102 5.978930 5.097349 4.158612 6.468150 4.995536 2.643200 2.186799 7.022000 6.371370 2.114238 6.342695 1.096956 2.678437 3.489462 4.090708 4.661110 4.893160 3.720240 7.454394 5.996247 6.901667 6.884426 4.965842 6.716342 7.271133 4.730677 8.115179 3.105718 0.000000 9.017818 3.655624 4.575474 5.137646 4.243686 2.883989 3.502225 4.246695 3.337031 4.763424 4.920133 6.039325 6.300345 4.190791 2.178125 7.198721 7.288933 2.755766 3.202708 2.768517 3.441169 1.094527 3.915801 2.158863 3.422492 5.876718 4.396880 2.797587 4.809547 5.110716 2.900586 4.400494 6.305161 6.700643 8.167448 2.154697 3.845794 0.000000 12.338851 8.291372 2.754182 7.255383 7.470034 6.734965 8.431047 9.163865 7.829562 9.046634 8.544541 10.455000 9.615920 7.161904 3.476766 11.327637 10.928702 5.963838 7.177965 4.691979 2.186919 3.914970 1.093699 3.440683 2.170766 2.552544 9.265092 7.766151 9.769460 9.918146 7.207413 8.698856 10.979127 9.468820 12.400012 6.293164 4.783890 5.009371 0.000000 11.486004 5.963807 5.324364 7.407802 4.445189 2.792009 5.026166 6.203276 4.709889 7.176222 7.395009 8.381613 8.769727 6.590418 3.459062 9.603534 9.755110 5.119169 3.725457 4.703875 3.927272 2.167547 3.450539 1.094008 2.189655 6.208031 5.550504 4.257901 6.693014 7.031838 4.653356 5.686900 8.503319 9.128287 10.531379 4.625904 5.618777 2.475205 4.349357 0.000000 12.948902 7.967902 4.643354 8.251378 6.236128 5.145465 7.411168 8.469690 6.893340 9.017504 8.903691 10.342806 10.173366 7.772813 3.952190 11.436473 11.339434 6.346432 5.892529 5.415016 3.436187 3.431441 2.171030 2.181944 1.095811 4.934142 8.022163 6.676075 9.013250 9.268942 6.606189 7.797653 10.632285 10.289268 12.442018 6.244383 5.967795 4.328800 2.488557 2.528893 0.000000 11.847140 6.080334 7.654435 8.462274 0.996183 2.394573 4.473771 5.793268 3.275085 7.389358 7.977559 8.323457 9.342093 7.567804 5.806719 9.637145 10.073842 6.455740 1.968188 6.476807 6.518910 4.806628 6.388198 4.619705 5.497968 8.613876 4.634636 4.632358 6.643969 6.003668 3.678807 3.451008 8.175850 9.899859 10.412945 5.877015 7.322535 4.518413 7.203828 4.160356 5.766315 0.000000 11.877147 8.750477 2.132839 6.647239 8.392135 8.130940 9.381261 9.848432 8.628942 9.237823 8.448694 10.647716 9.295285 6.947906 4.121151 11.311849 10.678525 6.117135 8.256422 4.751749 2.784982 5.129680 2.865537 5.182618 4.210368 1.107096 10.340297 8.891497 10.553192 10.459030 7.784602 9.358088 11.335362 8.924868 12.405127 6.785892 4.326851 6.137619 2.353990 6.208638 4.722855 8.288472 0.000000 11.755968 8.840663 2.132010 6.669991 9.158662 8.448265 9.565677 9.972758 9.086317 9.264195 8.436445 10.654139 9.230832 6.951543 4.126406 11.272080 10.606094 6.105975 8.762555 4.765147 2.789436 5.136433 2.869152 5.191081 4.216754 1.106978 10.525245 8.911357 10.515502 10.722348 8.278936 9.949565 11.364974 8.832913 12.357434 6.747993 4.377798 6.146188 2.352735 6.222501 4.729311 9.073829 1.811329 0.000000 10.966082 8.730429 2.045540 5.870733 9.388058 9.018648 9.784712 9.993255 9.198440 8.956572 7.951213 10.318347 8.571243 6.433877 4.446136 10.783511 9.969734 5.904485 9.091337 4.602639 3.328937 5.725212 3.946835 6.112393 5.353712 1.099487 10.818621 9.288888 10.615280 10.612281 8.254186 9.942121 11.130204 8.029262 11.868263 6.756949 3.860538 6.620981 3.646874 7.198916 6.030160 9.439010 1.805193 1.804694 0.000000 0.2235747 0.1008116 0.0724705 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= 286 286 286 286 286 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 15973 LenP2D= 48641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.40D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1607.63449606132 -1607.61394026791 0.020555793405 -1607.90033276051 -0.286392492598 -1607.04264516605 0.857687594462 -1608.02115571912 -0.978510553070 -1608.08421112078 -0.063055401668 -1608.09855195454 -0.014340833759 -1608.10023330671 -0.001681352169 -1608.10039871934 -0.000165412631 -1608.10041147699 -0.000012757644 -1608.10032059109 0.000090885896 -1608.10032038207 0.000000209020 -1608.10032137837 -0.000000996296 -1608.10032184615 -0.000000467781 -1608.10032191735 -0.000000071204 -1608.10032192140 -0.000000004052 -1608.10032192179 -0.000000000382 -1608.10032192195 -0.000000000165 -1608.10032192194 0.000000000014 -1608.10032192 19 1.603246754257e+03 -8.690167692770e+03 3.020836941185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 4160749568 MDV= 3057284831 LenX= 3057284831 LenY= 3057190754 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.37503274e-01 2.54750801e+00 -1.68223580e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 8 8 8 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 1 1 1 1 1 0.043538706 -0.013694117 0.006276080 -0.017096506 -0.023497805 -0.005699489 0.002235054 -0.033253986 -0.015813243 0.008900247 -0.043877764 -0.013211807 -0.008403834 -0.005242747 -0.029918237 -0.015753752 0.010796562 0.039440096 -0.003561081 -0.007217427 -0.003775661 -0.014256649 0.027912943 0.008573120 -0.001696682 0.003649734 0.005595329 0.003723828 0.018702143 -0.000689269 0.001353043 -0.002766924 0.004526735 0.018357538 0.009507112 -0.001287389 0.012489353 -0.005988943 -0.000536201 -0.033882340 0.017348520 0.011192720 0.046983819 -0.009006411 -0.003158828 0.005623160 0.009953869 -0.001156604 -0.028867292 0.005376086 -0.003342752 0.027022096 -0.002432568 0.005211087 0.028414424 -0.001935310 -0.012171125 -0.022727954 -0.008041296 -0.007802755 -0.022490190 0.007102936 0.007779938 -0.014029005 0.009794193 0.022251168 -0.013458677 0.001612527 -0.002642424 0.001554425 0.003825529 0.014125361 -0.011360653 0.001770962 0.001888104 0.002056529 0.007300807 -0.015999856 0.000469595 0.005520638 0.002275467 -0.000988943 -0.002113807 0.005014491 0.008320859 0.000605537 0.002839742 0.002842401 0.007574263 -0.005552082 0.002779426 -0.005427196 -0.005318511 0.000432841 0.001508955 -0.008732411 -0.003564742 0.003955623 -0.000829169 -0.002736950 -0.004954837 -0.000390371 0.005093777 0.002246138 0.000032240 -0.001614886 0.007042921 0.002548020 0.003242053 -0.003287888 -0.007073520 0.007144712 -0.002246247 0.000240546 -0.002714975 -0.002379664 -0.005923193 -0.001112413 0.002312871 0.005452579 -0.006111088 0.001193696 0.001918692 -0.010706492 -0.000215784 0.005455172 0.008113997 0.007015063 0.001168617 -0.003883844 0.009012590 0.000500574 0.000327065 -0.005061502 -0.003280981 0.046983819 0.012863524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1608.14591592610 -1608.14597209765 -0.000056171551 -1608.14601775995 -0.000045662303 -1608.14601013807 0.000007621883 -1608.14601884676 -0.000008708698 -1608.14601886708 -0.000000020318 -1608.14601903676 -0.000000169673 -1608.14601904507 -0.000000008317 -1608.14601904595 -0.000000000878 -1608.14601904616 -0.000000000205 -1608.14601904609 0.000000000061 -1608.14601905 11 1.601331832493e+03 -8.389324975357e+03 2.871928576003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 4160749568 MDV= 3057284831 LenX= 3057284831 LenY= 3057190754 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97461 1.01028 1.08777 0.92847 1.78640 1.79938 1.80176 0.22861 0.22767 0.22785 0.71489 0.87929 0.90570 0.65312 0.90348 0.96340 1.13231 0.85937 0.93986 0.91494 1.11294 1.06512 1.25748 0.33883 0.25563 0.42588 1.13231 0.85938 0.94366 0.90155 1.16880 1.06089 1.20408 0.36903 0.24685 0.38518 1.13253 0.85917 0.97387 0.87018 1.31809 1.04084 1.00559 0.45845 0.28376 0.30952 1.13238 0.85935 0.95631 0.88864 1.04300 1.23023 1.16856 0.25214 0.47615 0.40186 1.13253 0.85916 0.97422 0.86380 1.23683 1.04856 1.09131 0.37698 0.37161 0.29996 1.17425 0.81420 0.72224 0.64518 0.85534 0.93812 0.88094 0.06343 0.20677 0.11660 1.17442 0.81413 0.74553 0.63340 0.93452 0.72695 0.91905 0.11776 0.06061 0.16164 1.17421 0.81422 0.72610 0.64472 0.83982 0.95267 0.90488 0.07141 0.22587 0.12510 1.17445 0.81381 0.77100 0.34541 0.80357 0.89540 0.82810 0.02080 -0.06133 0.12995 1.17434 0.81379 0.74743 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0.200615 -0.360779 -0.370483 -0.268158 -0.234668 -0.533854 0.216374 0.244495 0.226277 0.209786 0.285696 0.250116 0.252349 0.309441 0.255891 0.266570 0.302252 0.237155 0.241647 0.255519 0.227795 0.379090 0.222722 0.223723 0.251795 0.00000 -1.92818961e+00 1.55322319e+00 6.06328793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9010 3.9479 1.5411 6.4792 -148.2036 -134.9454 -163.3939 26.5891 17.7742 6.8710 0.6440 13.9022 -14.5462 26.5891 17.7742 6.8710 -374.8476 -58.1353 77.2707 -108.3707 -6.6141 22.2568 -57.1105 -27.7987 12.6016 -11.5051 -12138.4593 -4589.9406 -941.3437 -13.8706 388.8538 -135.6835 -417.0962 140.1247 -597.4679 -2413.8006 -2241.0487 -978.0721 -103.7646 266.7357 -50.8881 0 -1608.146019 7.12E-9 2.705E-5 0.4788174,10.3359475,-10.814765,19.7683692,13.2146775,5.1084157 C01 [X(C20H19Cl1O5)] -1.9281896 1.5532232 0.6063288 @ -0.000020675 0.000001715 0.000003352 -0.000043530 0.000006256 0.000012705 -0.000090528 0.000074779 0.000016496 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-0.000015155 -0.000011992 0.000001654 0.000030222 -0.000002998 0.000014131 0.000014898 0.000008530 -0.000015843 -0.000018437 0.000010190 -0.000001936 -0.000004801 -0.000005224 -0.000000786 -0.000009727 -0.000000853 0.000000815 -0.000036249 0.000018338 0.000014289 0.000005091 -0.000025412 0.000002233 -0.000017749 -0.000001087 -0.000015482 -0.000005187 0.000005191 -0.000010205 -0.000001809 0.000007342 -0.000011727 0.000004921 -0.000005916 0.000006533 0.000006929 0.000006045 0.000005810 0.000006531 -0.000019215 0.000020075 0.000020938 -0.000007118 0.000017271 0.000003399 355.66399999999976 AuxInfo=1/0/N:26,24,25,7,22,23,9,20,16,18,12,8,13,15,17,11,14,21,10,19,1,4,5,6,3,2/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:45ClOOO1OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s2;s10;s10;s11;s4s11;;s12;s1s13s16;s14;s5s6s9;s15s18;s3s15;s15;s21;s22;s23s24;s3;s7;s7;s8;s8;s9;s9;s12;s13;s16;s18;s20;s22;s23;s24;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035850 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H19ClO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.66399999999976 0 1 AuxInfo=1/0/N:26,24,25,7,22,23,9,20,16,18,12,8,13,15,17,11,14,21,10,19,1,4,5,6,3,2/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:45ClOOO1OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s2;s10;s10;s11;s4s11;;s12;s1s13s16;s14;s5s6s9;s15s18;s3s15;s15;s21;s22;s23s24;s3;s7;s7;s8;s8;s9;s9;s12;s13;s16;s18;s20;s22;s23;s24;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4687.inp" -scrdir="/scratch/" chk=000035850-Freq.chk nprocshared=8 mem=31GB #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 000035850 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 35 16 16 16 16 16 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 1 1 1 1 1 34.9688527 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 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 3 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 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 (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| 0.000109 0.000039 0.069566 0.025778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.344853e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2307.9185807922 306 712 306 98 98 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 45 45 45 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 0 355.66399999999976 AuxInfo=1/0/N:26,24,25,7,22,23,9,20,16,18,12,8,13,15,17,11,14,21,10,19,1,4,5,6,3,2/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:45ClOOO1OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s2;s10;s10;s11;s4s11;;s12;s1s13s16;s14;s5s6s9;s15s18;s3s15;s15;s21;s22;s23s24;s3;s7;s7;s8;s8;s9;s9;s12;s13;s16;s18;s20;s22;s23;s24;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042564 0.000000 9.942183 6.888251 0.000000 5.234917 4.277409 4.755227 0.000000 10.963543 5.262086 7.561896 7.820364 0.000000 10.737449 4.721014 7.031785 7.549953 2.319729 0.000000 8.318174 2.414378 7.785193 6.404228 3.734661 2.928269 0.000000 6.893366 1.477479 8.076853 5.749481 4.952813 4.395194 1.529851 0.000000 8.790508 2.949538 7.252170 6.275096 2.408493 2.476239 1.542855 2.557335 0.000000 4.638527 1.404329 7.286084 3.745645 6.541076 6.116559 3.743086 2.482824 4.262104 0.000000 4.132710 2.437031 6.465702 2.402276 7.183511 6.799943 4.841021 3.790266 5.115864 1.433783 0.000000 4.103269 2.463333 8.688018 4.864324 7.426551 7.063529 4.362135 2.861293 5.076315 1.420040 2.474428 0.000000 2.795047 3.721252 7.325529 2.731054 8.523398 8.214261 6.131670 4.926051 6.447693 2.443925 1.421665 2.810232 0.000000 5.253595 3.029942 4.966959 1.278590 6.889347 6.482288 5.161196 4.507120 5.157038 2.652377 1.521217 3.922534 2.477312 0.000000 9.093371 4.869553 2.401517 4.304958 5.620745 4.786322 5.453802 5.888604 5.042852 5.570280 5.138821 6.978505 6.317118 3.868964 0.000000 2.793998 3.750344 9.327407 5.029439 8.729802 8.430165 5.768793 4.269868 6.421767 2.461063 2.865818 1.408964 2.445893 4.379969 7.872006 0.000000 1.824893 4.217713 8.702297 4.125289 9.198151 8.917410 6.507317 5.109852 6.991536 2.813636 2.457189 2.422411 1.399113 3.792442 7.565998 1.407110 0.000000 6.621086 2.866565 4.132416 2.405506 5.889172 5.247658 4.446459 4.223702 4.359960 3.172230 2.606970 4.581885 3.832643 1.478340 2.532406 5.366983 5.042328 0.000000 10.178095 4.242016 7.139494 7.155503 1.399725 1.252578 2.539530 3.896348 1.514903 5.606237 6.327350 6.511806 7.712282 6.103022 4.949043 7.864339 8.370627 5.033632 0.000000 7.706166 4.147635 2.765480 2.843757 6.079968 5.458248 5.359954 5.410638 5.043067 4.540430 3.864685 5.951278 4.944949 2.478233 1.463404 6.690862 6.245822 1.375033 5.372526 0.000000 10.165347 6.292923 1.399177 5.120380 6.497836 5.771794 6.818841 7.317218 6.300299 6.932983 6.366004 8.347686 7.431897 4.975043 1.437800 9.169088 8.744961 3.804607 6.011647 2.506780 0.000000 9.607592 4.596072 3.696303 5.262919 4.696110 3.492598 4.565758 5.303952 4.222913 5.588744 5.519167 6.927851 6.839239 4.531012 1.424058 8.006437 7.947083 3.056543 3.878895 2.538199 2.445291 0.000000 11.500154 7.232826 2.478702 6.517416 6.581362 5.749314 7.346308 8.078850 6.787706 8.034129 7.612203 9.434763 8.746223 6.286948 2.482966 10.353020 10.025054 5.009731 6.186521 3.811068 1.415920 2.821347 0.000000 11.001789 5.806278 4.230906 6.624955 4.801105 3.446314 5.309819 6.301684 4.908600 6.897584 6.911183 8.194623 8.240548 5.935222 2.476532 9.328837 9.328255 4.462186 4.133994 3.829323 2.833415 1.406792 2.454609 0.000000 11.872837 7.021670 3.750765 7.156691 5.806263 4.725359 6.691685 7.635139 6.183537 8.013673 7.840470 9.362468 9.095240 6.684283 2.856386 10.418824 10.278805 5.267883 5.359964 4.319303 2.446470 2.435969 1.412188 1.415240 0.000000 11.188834 8.349836 1.465024 6.008453 8.635415 8.167262 9.169369 9.522445 8.573403 8.737940 7.871660 10.134856 8.652785 6.359211 3.750900 10.732849 10.043207 5.593056 8.329646 4.229147 2.459993 4.904802 2.876706 5.135103 4.288563 0.000000 9.034740 3.372373 8.804280 7.485009 3.959050 3.168199 1.106940 2.150401 2.184923 4.595888 5.806493 4.965482 7.031269 6.235200 6.445043 6.364476 7.258296 5.545033 2.872286 6.440582 7.775491 5.442150 8.189726 6.007607 7.406543 10.163616 0.000000 8.563666 2.645486 7.258516 6.296770 4.064423 2.620261 1.104691 2.166105 2.178331 3.981928 4.918771 4.756492 6.254664 5.051491 4.873891 6.129764 6.751912 4.133981 2.696596 4.936208 6.219589 3.876387 6.677580 4.564867 5.969548 8.622339 1.773304 0.000000 6.831532 2.123192 8.697788 6.247947 5.860994 5.005576 2.180446 1.108310 3.517038 2.774586 4.129833 2.804002 5.118345 5.002269 6.499536 4.142921 5.118512 4.790088 4.710032 6.018444 7.933459 5.883656 8.680281 6.846438 8.201018 10.147923 2.468174 2.509945 0.000000 6.806987 2.120822 8.750096 6.132554 5.081111 4.989736 2.196096 1.109659 2.808642 2.771749 4.107992 2.815156 5.088082 4.971551 6.647496 4.141123 5.097716 4.890951 4.263780 6.086915 8.054523 6.131183 8.847216 7.128385 8.436722 10.188463 2.546265 3.102261 1.806404 0.000000 8.174214 2.535417 6.353230 5.261951 2.840989 3.005233 2.178746 2.733873 1.108468 3.745141 4.349100 4.771131 5.695812 4.210446 4.255714 6.027590 6.396355 3.434412 2.126784 4.093614 5.524127 3.692672 6.175718 4.599229 5.780320 7.697882 3.093681 2.587538 3.772678 3.025844 0.000000 8.930044 3.473926 8.061655 6.799933 2.478261 3.286526 2.209917 2.899611 1.104247 4.619637 5.544150 5.232643 6.772049 5.736223 5.963525 6.529644 7.185213 5.138987 2.145471 5.864475 7.182459 5.235038 7.687409 5.896513 7.116556 9.363050 2.516894 3.107688 3.889207 2.711756 1.771614 0.000000 4.948673 2.722806 9.409134 5.858242 7.271054 6.900440 4.030088 2.511044 4.906072 2.189989 3.469257 1.092751 3.902806 4.832461 7.527541 2.154705 3.405979 5.280038 6.346349 6.645435 8.938249 7.282597 9.926454 8.455013 9.708003 10.869752 4.410873 4.547561 2.257456 2.296192 4.841125 4.960782 0.000000 2.955639 4.582618 7.003666 2.297759 9.123611 8.841854 6.990069 5.886168 7.188243 3.422101 2.149958 3.904116 1.094273 2.581284 6.356531 3.446995 2.185843 4.036552 8.365916 4.917115 7.312414 7.085706 8.684259 8.487468 9.196907 8.237400 7.944865 7.041360 6.125270 6.082918 6.337308 7.549100 4.996740 0.000000 2.929102 4.638316 10.420062 6.088634 9.486613 9.215052 6.434273 4.905473 7.166942 3.452987 3.959597 2.178333 3.437610 5.472893 8.937454 1.093790 2.180402 6.445028 8.634435 7.777308 10.248257 9.015934 11.415629 10.313132 11.439656 11.825194 6.889740 6.858243 4.642608 4.649569 6.881069 7.180754 2.483258 4.355375 0.000000 6.868080 2.118612 4.860240 3.350934 5.285295 4.421658 3.435058 3.318861 3.551179 2.817061 2.773932 4.190676 4.147238 2.201852 2.835320 5.197373 5.158205 1.090780 4.264245 2.164040 4.250342 2.817935 5.256726 4.176597 5.221651 6.320176 4.517650 3.058412 3.858367 4.115474 2.790826 4.419936 4.705766 4.595848 6.222838 0.000000 7.649317 4.940722 2.347467 2.475482 6.931943 6.489842 6.360359 6.290102 5.978930 5.097349 4.158612 6.468150 4.995536 2.643201 2.186798 7.022000 6.371370 2.114238 6.342694 1.096956 2.678436 3.489461 4.090708 4.661110 4.893159 3.720239 7.454394 5.996247 6.901667 6.884426 4.965842 6.716342 7.271133 4.730678 8.115180 3.105718 0.000000 9.017818 3.655625 4.575473 5.137646 4.243686 2.883989 3.502226 4.246696 3.337031 4.763424 4.920133 6.039325 6.300346 4.190791 2.178125 7.198721 7.288933 2.755766 3.202707 2.768518 3.441168 1.094526 3.915801 2.158862 3.422492 5.876717 4.396880 2.797588 4.809548 5.110716 2.900587 4.400494 6.305162 6.700643 8.167449 2.154698 3.845794 0.000000 12.338851 8.291372 2.754182 7.255383 7.470034 6.734966 8.431047 9.163865 7.829562 9.046633 8.544541 10.455000 9.615921 7.161904 3.476766 11.327637 10.928702 5.963837 7.177965 4.691979 2.186919 3.914970 1.093698 3.440683 2.170766 2.552544 9.265092 7.766151 9.769461 9.918146 7.207413 8.698856 10.979127 9.468820 12.400013 6.293165 4.783890 5.009371 0.000000 11.486003 5.963807 5.324364 7.407801 4.445188 2.792009 5.026165 6.203276 4.709888 7.176221 7.395009 8.381612 8.769727 6.590418 3.459062 9.603533 9.755110 5.119168 3.725456 4.703875 3.927272 2.167546 3.450539 1.094008 2.189655 6.208031 5.550503 4.257900 6.693014 7.031837 4.653355 5.686899 8.503319 9.128287 10.531379 4.625904 5.618776 2.475204 4.349358 0.000000 12.948903 7.967902 4.643354 8.251377 6.236128 5.145466 7.411169 8.469690 6.893340 9.017504 8.903691 10.342806 10.173366 7.772813 3.952190 11.436473 11.339434 6.346432 5.892529 5.415016 3.436187 3.431441 2.171029 2.181944 1.095811 4.934142 8.022163 6.676075 9.013251 9.268942 6.606189 7.797653 10.632286 10.289268 12.442019 6.244383 5.967795 4.328800 2.488557 2.528894 0.000000 11.847140 6.080334 7.654435 8.462273 0.996183 2.394573 4.473771 5.793268 3.275085 7.389358 7.977559 8.323457 9.342093 7.567803 5.806720 9.637145 10.073842 6.455740 1.968188 6.476808 6.518910 4.806629 6.388199 4.619706 5.497969 8.613876 4.634636 4.632359 6.643970 6.003668 3.678807 3.451008 8.175850 9.899860 10.412945 5.877016 7.322535 4.518413 7.203829 4.160356 5.766316 0.000000 11.877148 8.750477 2.132839 6.647239 8.392134 8.130940 9.381260 9.848432 8.628941 9.237823 8.448693 10.647716 9.295285 6.947906 4.121151 11.311849 10.678525 6.117134 8.256421 4.751749 2.784981 5.129679 2.865537 5.182617 4.210367 1.107096 10.340296 8.891496 10.553192 10.459029 7.784602 9.358088 11.335361 8.924869 12.405127 6.785891 4.326850 6.137618 2.353990 6.208637 4.722854 8.288472 0.000000 11.755968 8.840663 2.132010 6.669991 9.158662 8.448266 9.565677 9.972758 9.086316 9.264195 8.436444 10.654138 9.230832 6.951543 4.126406 11.272079 10.606093 6.105975 8.762555 4.765147 2.789437 5.136432 2.869152 5.191081 4.216754 1.106978 10.525244 8.911357 10.515502 10.722348 8.278936 9.949565 11.364974 8.832913 12.357434 6.747993 4.377797 6.146187 2.352735 6.222501 4.729311 9.073829 1.811329 0.000000 10.966081 8.730428 2.045539 5.870732 9.388058 9.018648 9.784712 9.993255 9.198440 8.956572 7.951212 10.318347 8.571243 6.433876 4.446136 10.783510 9.969733 5.904484 9.091336 4.602639 3.328937 5.725212 3.946835 6.112392 5.353711 1.099487 10.818620 9.288887 10.615280 10.612280 8.254185 9.942121 11.130204 8.029262 11.868263 6.756948 3.860538 6.620980 3.646874 7.198916 6.030160 9.439010 1.805193 1.804695 0.000000 C20H19ClO5 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 0 355.66399999999976 AuxInfo=1/0/N:26,24,25,7,22,23,9,20,16,18,12,8,13,15,17,11,14,21,10,19,1,4,5,6,3,2/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:45ClOOO1OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s2;s10;s10;s11;s4s11;;s12;s1s13s16;s14;s5s6s9;s15s18;s3s15;s15;s21;s22;s23s24;s3;s7;s7;s8;s8;s9;s9;s12;s13;s16;s18;s20;s22;s23;s24;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2235747 0.1008116 0.0724705 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= 19701 NPrTT= 100283 LenC2= 15973 LenP2D= 48641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.40D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1607.70108672268 -1607.24885760558 0.452229117091 -1607.73442266630 -0.485565060717 -1608.01673938659 -0.282316720286 -1608.08689587864 -0.070156492055 -1608.13717703579 -0.050281157142 -1608.14340659794 -0.006229562157 -1608.14582043676 -0.002413838819 -1608.14611149255 -0.000291055787 -1608.14614165941 -0.000030166863 -1608.14603188493 0.000109774480 -1608.14602972791 0.000002157025 -1608.14603287097 -0.000003143059 -1608.14603281002 0.000000060943 -1608.14603292728 -0.000000117261 -1608.14603294365 -0.000000016362 -1608.14603294439 -0.000000000744 -1608.14603294450 -0.000000000107 -1608.14603294452 -0.000000000023 -1608.14603294 19 1.601331833899e+03 -8.389325071150e+03 2.871928623514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932310. IVT= 304336 IEndB= 304336 NGot= 4160749568 MDV= 3057284327 LenX= 3057284327 LenY= 3057190250 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= 46971 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117641424. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 1.39D+03 2.84D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 2.50D+02 3.44D+00. 135 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.09D+00 1.07D-01. 135 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.02D-03 3.53D-03. 109 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.72D-07 2.67D-05. 14 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.41D-11 3.32D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 3.68D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 665 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.205 -1.949 266.682 -11.436 -27.096 133.887 803.381 20.051 518.222 -47.884 -85.764 246.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4183.100S Fri May 5 11:27:03 2017 -100.69855 -18.82248 -18.81144 -18.80144 -18.77984 -18.73459 -10.05137 -9.98754 -9.97836 -9.97706 -9.97498 -9.96510 -9.95761 -9.93083 -9.93020 -9.92935 -9.92615 -9.92546 -9.92220 -9.91852 -9.91760 -9.91421 -9.91205 -9.91156 -9.90486 -9.89652 -9.17754 -7.00336 -6.98952 -6.98924 -1.02891 -0.98749 -0.97849 -0.94837 -0.92861 -0.81117 -0.78518 -0.76729 -0.74852 -0.72619 -0.70723 -0.69036 -0.68951 -0.67434 -0.65721 -0.63874 -0.60459 -0.59824 -0.57124 -0.55718 -0.54351 -0.53492 -0.52502 -0.50489 -0.48501 -0.47302 -0.46728 -0.45142 -0.44891 -0.43936 -0.43721 -0.42601 -0.42461 -0.42043 -0.41869 -0.41530 -0.40387 -0.39876 -0.38436 -0.38019 -0.37833 -0.37386 -0.36835 -0.36260 -0.35170 -0.35063 -0.34319 -0.34090 -0.33954 -0.33322 -0.32893 -0.32521 -0.32411 -0.31189 -0.31020 -0.28940 -0.28877 -0.28480 -0.27984 -0.26912 -0.26523 -0.26489 -0.24675 -0.23942 -0.21660 -0.20539 -0.19433 -0.19320 -0.10965 -0.06409 -0.06141 -0.04188 -0.03306 -0.01316 -0.01014 0.02537 0.03346 0.03528 0.03846 0.05773 0.07305 0.08551 0.09483 0.09855 0.10381 0.11092 0.11240 0.11617 0.12281 0.12892 0.13958 0.14146 0.14447 0.15316 0.15425 0.16245 0.16327 0.16469 0.16968 0.17517 0.17695 0.18441 0.18897 0.19402 0.19646 0.20375 0.21273 0.22027 0.22438 0.22656 0.22891 0.23744 0.24254 0.24936 0.25371 0.26417 0.26592 0.26634 0.27580 0.28399 0.28950 0.29152 0.29465 0.29798 0.30179 0.30774 0.31032 0.31636 0.32251 0.32353 0.33282 0.34004 0.34323 0.34545 0.35537 0.35789 0.36144 0.36162 0.36725 0.37058 0.37379 0.37819 0.38685 0.39307 0.39829 0.40176 0.40342 0.40557 0.41223 0.41541 0.41802 0.42339 0.42948 0.43476 0.44407 0.45607 0.45739 0.46415 0.46659 0.47576 0.48627 0.49495 0.49772 0.50390 0.51287 0.51847 0.53127 0.54318 0.55943 0.56843 0.57481 0.58700 0.59816 0.60395 0.61442 0.61932 0.62455 0.64223 0.64599 0.65160 0.67196 0.68378 0.69403 0.69826 0.70898 0.71322 0.73046 0.75299 0.76717 0.77932 0.78315 0.79258 0.80127 0.80656 0.81135 0.82767 0.83555 0.84335 0.85849 0.86376 0.87310 0.88790 0.91132 0.92269 0.93446 0.94248 0.95462 0.96724 0.97634 0.97920 0.99388 1.00416 1.01017 1.02860 1.03567 1.04002 1.05577 1.06731 1.07406 1.08995 1.10305 1.11716 1.12428 1.14046 1.14980 1.15591 1.16892 1.17319 1.20237 1.23157 1.23558 1.28007 1.28680 1.30601 1.31385 1.32800 1.40988 1.43650 1.45297 1.46160 1.53673 1.58010 1.69037 1.71381 1.77838 1.80563 5.88007 5.91333 5.91603 8.82375 22.25052 22.36788 22.38102 22.48775 22.49570 22.50561 22.52755 22.55927 22.57510 22.58591 22.60003 22.64012 22.64781 22.66650 22.67476 22.69456 22.72047 22.77267 22.77443 22.79454 41.43985 41.53446 41.55015 41.55186 41.56636 217.72659 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 Cl O O O O O 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 H H H H H -0.060528 -0.302338 -0.271695 -0.251974 -0.408637 -0.254959 -0.417070 -0.288001 -0.479031 0.278677 0.126576 -0.340891 -0.291381 0.089093 0.313709 -0.233862 -0.134315 -0.316101 0.206879 -0.255456 0.200480 -0.360882 -0.370414 -0.268148 -0.234633 -0.533810 0.216385 0.244483 0.226265 0.209807 0.285720 0.250120 0.252344 0.309434 0.255884 0.266609 0.302215 0.237161 0.241655 0.255517 0.227799 0.379091 0.222713 0.223715 0.251795 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 Cl O O O O O C C C C C C C C C C C C C C C C C C C C -0.060528 -0.302338 -0.271695 -0.251974 -0.029546 -0.254959 0.043798 0.148071 0.056809 0.278677 0.126576 -0.088548 0.018053 0.089093 0.313709 0.022022 -0.134315 -0.049492 0.206879 0.046760 0.200480 -0.123721 -0.128759 -0.012631 -0.006834 0.164413 0.00000 1.75269001e+00 1.84836162e+00 -1.05881286e-01 4.47204781e+02 -1.94923567e+00 2.66681938e+02 -1.14360870e+01 -2.70959888e+01 1.33887034e+02 -5.0068 -3.4020 -1.3528 -0.0016 -0.0006 0.0013 14.1244 20.0679 24.3011 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7081 20.0580 24.2447 33.7045 38.6131 59.7008 68.3425 79.5026 84.9484 101.8228 105.3547 113.9328 129.7645 143.9890 161.9710 176.0420 188.1545 190.6878 240.3707 242.7319 244.4174 262.9847 306.6982 312.8375 334.4568 352.8658 377.6802 398.2617 425.3318 439.3551 460.2285 470.1330 487.4528 520.3345 524.8603 537.4411 548.8715 581.8449 585.8150 601.5716 640.3168 651.1812 665.0029 672.4954 728.6287 732.6113 757.6386 763.2248 768.0171 796.5922 804.0922 828.2661 856.9789 857.5464 889.6210 905.6940 919.7828 923.8062 933.9891 942.0321 946.2321 983.5867 987.3089 1030.4804 1032.4986 1040.2807 1045.8691 1048.0208 1086.0177 1096.3993 1100.5313 1107.1244 1112.6485 1129.1250 1150.6878 1175.0478 1179.6118 1185.4821 1203.6831 1210.1424 1220.8347 1231.6887 1253.6754 1256.9667 1286.1175 1290.9514 1295.2337 1321.6903 1332.3568 1361.3434 1378.4965 1380.4363 1383.8531 1390.4548 1429.9392 1446.9233 1448.5884 1456.4932 1464.2308 1465.4661 1469.1275 1481.8546 1483.1316 1508.0769 1570.3864 1576.5492 1595.3199 1603.5884 1620.3675 1657.2813 2960.1842 2963.9235 2995.9672 3007.7154 3027.0200 3054.4713 3057.1905 3080.0794 3129.9839 3135.1688 3139.1464 3149.9779 3159.8748 3163.7265 3164.4179 3176.0405 3179.4235 3186.8896 3510.8177 5.4318 7.6190 8.0701 6.1003 5.7305 11.0852 3.5094 5.0473 4.4043 3.5146 4.1623 3.3704 8.7598 6.7958 5.0622 4.0762 3.2237 3.1774 2.5987 1.7546 3.1247 3.5218 3.1110 4.7018 6.5687 8.1963 7.9273 5.1167 3.5256 3.4814 4.3421 3.0965 6.3525 2.0009 3.4762 3.6003 4.6770 6.8564 5.0132 3.5702 6.9606 1.4989 5.0998 4.6514 3.4010 3.4678 2.5643 1.4386 2.8872 3.0407 1.6003 4.9918 2.5627 1.5452 4.3183 1.8619 3.8265 1.6392 1.9182 1.3821 1.4047 1.3495 8.0217 2.5656 1.2448 2.7780 2.1030 2.9036 1.9700 2.2042 2.3155 2.0849 1.2576 1.9150 1.3626 1.0947 1.2546 2.3973 2.2019 1.9194 1.2117 2.6152 1.4650 1.3811 1.1363 1.7927 1.4692 1.8065 1.7014 2.2611 4.2068 2.3114 2.0649 4.5037 1.4123 1.0945 1.7693 2.0579 1.1064 1.2929 1.0737 1.5667 1.2560 9.5629 8.1685 6.4926 6.8709 6.2074 5.3025 8.1495 1.0560 1.0328 1.0637 1.0664 1.1022 1.1042 1.0971 1.1002 1.0994 1.0869 1.0895 1.0888 1.0878 1.0916 1.0932 1.0998 1.0965 1.0900 1.0639 0.0006 0.0018 0.0028 0.0041 0.0050 0.0233 0.0097 0.0188 0.0187 0.0215 0.0272 0.0258 0.0869 0.0830 0.0782 0.0744 0.0672 0.0681 0.0885 0.0609 0.1100 0.1435 0.1724 0.2711 0.4329 0.6013 0.6662 0.4782 0.3758 0.3959 0.5419 0.4032 0.8893 0.3192 0.5642 0.6127 0.8302 1.3676 1.0136 0.7612 1.6815 0.3745 1.3288 1.2394 1.0638 1.0966 0.8672 0.4938 1.0034 1.1368 0.6096 2.0176 1.1089 0.6695 2.0136 0.8998 1.9073 0.8242 0.9859 0.7226 0.7410 0.7692 4.6070 1.6051 0.7818 1.7712 1.3553 1.8790 1.3690 1.5611 1.6524 1.5056 0.9173 1.4385 1.0630 0.8905 1.0286 1.9850 1.8796 1.6561 1.0640 2.3375 1.3566 1.2856 1.1074 1.7603 1.4522 1.8593 1.7795 2.4689 4.7099 2.5951 2.3298 5.1302 1.7014 1.3501 2.1874 2.5721 1.3976 1.6359 1.3654 2.0270 1.6277 12.8141 11.8688 9.5079 10.3028 9.4047 8.2028 13.1879 5.4518 5.3456 5.6255 5.6837 5.9505 6.0699 6.0413 6.1498 6.3457 6.2947 6.3259 6.3651 6.3992 6.4373 6.4494 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18.1735 25.7838 17 8 8 8 8 8 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 1 1 1 1 1 0.02 0.00 0.03 0.02 0.00 -0.03 -0.02 -0.09 -0.13 0.01 0.03 0.11 -0.15 0.28 0.03 0.01 -0.01 0.09 0.01 0.00 -0.07 0.01 -0.01 -0.11 -0.06 0.09 -0.02 0.02 0.00 -0.03 0.02 0.01 0.03 0.02 -0.02 -0.07 0.02 0.01 0.05 0.02 0.01 0.07 0.01 -0.03 0.04 0.02 -0.01 -0.06 0.02 0.00 0.00 0.02 0.00 0.07 -0.06 0.11 0.04 0.01 -0.02 0.05 0.00 -0.07 -0.05 0.03 -0.01 0.12 0.00 -0.08 -0.06 0.04 -0.02 0.11 0.02 -0.06 0.02 -0.04 -0.13 -0.22 0.01 -0.02 -0.15 0.06 -0.05 -0.01 0.05 -0.07 -0.14 -0.03 0.02 -0.16 -0.06 0.11 0.04 -0.11 0.14 -0.08 0.02 -0.02 -0.12 0.02 0.02 0.09 0.02 -0.02 -0.10 0.03 0.00 0.06 0.00 -0.02 0.03 0.05 0.02 0.19 -0.01 -0.11 -0.13 0.05 0.00 0.17 0.02 -0.07 0.01 -0.14 0.29 0.08 -0.01 -0.20 -0.21 -0.07 -0.08 -0.25 -0.05 -0.15 -0.27 0.03 -0.04 -0.12 0.00 0.02 0.03 0.00 0.04 0.05 0.03 0.15 0.37 -0.01 -0.13 0.09 -0.01 -0.03 0.07 0.00 0.02 0.05 -0.01 0.02 0.01 -0.03 -0.01 0.05 0.00 0.02 -0.01 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