Gaussian 09 GINC-KIMIK2069 CBGUSER 000099904 EM64L-G09RevD.01 27-Jun-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 324.1996999999998 0 1 AuxInfo=1/0/N:25,24,21,20,15,13,17,10,23,16,11,12,14,9,8,7,22,18,19,6,4,5,3,2,1/CRV:1.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:45OOOO1O1O1CCCCC3C3C3CCC3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s10;s9;s3;s14;s13s15;s12s14;s1s4s11;s3s5s12;s11;s16;s2s6;s22;s23;s23;s7;s8;s9;s10;s10;s13;s14;s15;s15;s17;s20;s20;s21;s21;s21;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32616.inp" -scrdir="/scratch/" chk=000099904.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099904 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 16 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 20 20 21 21 21 22 23 23 24 24 24 25 25 9 18 8 22 14 19 18 19 22 8 9 11 26 10 27 13 28 12 29 30 18 20 17 19 16 31 15 17 32 16 33 34 21 35 36 37 38 39 40 23 24 25 41 42 43 44 45 1.4401 1.3664 1.4261 1.3623 1.4352 1.3686 1.217 1.2189 1.223 1.5612 1.5443 1.5041 1.0966 1.5538 1.1014 1.495 1.0971 1.4858 1.0988 1.0935 1.4791 1.3348 1.3329 1.4714 1.3494 1.0874 1.554 1.4828 1.0944 1.5289 1.0971 1.0976 1.5041 1.0802 1.0849 1.0846 1.0915 1.0934 1.0953 1.4894 1.4981 1.3411 1.0933 1.0949 1.0954 1.0854 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 9 8 14 8 8 8 9 9 11 2 2 2 7 7 10 1 1 1 7 7 13 8 8 8 12 12 29 7 7 18 10 10 17 9 9 16 3 3 3 15 15 17 14 14 14 16 16 33 13 13 15 12 12 14 1 1 4 3 3 5 11 11 36 16 16 16 38 38 39 2 2 6 22 22 24 23 23 23 41 41 42 23 23 44 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 18 22 19 9 11 26 11 26 26 7 10 27 10 27 27 7 13 28 13 28 28 12 29 30 29 30 30 18 20 20 17 19 19 16 31 31 15 17 32 17 32 32 16 33 34 33 34 34 15 21 21 14 35 35 4 11 11 5 12 12 36 37 37 38 39 40 39 40 40 6 23 23 24 25 25 41 42 43 42 43 43 44 45 45 108.6689 115.8199 109.1342 121.1727 108.1006 109.5127 95.9216 110.4182 110.7469 112.1487 111.0366 105.4623 117.6283 105.8071 103.4815 105.5807 109.9894 105.1853 116.2307 109.5728 109.6587 116.9071 106.5767 113.1726 107.6309 107.4396 104.2407 109.0335 128.5734 122.3456 129.557 124.3187 106.0962 127.1118 114.5275 117.6675 109.7532 102.9289 108.6459 112.7283 111.0901 111.3227 112.4327 109.0863 109.8054 108.8291 109.9044 106.6037 118.8139 125.4051 115.3421 110.7597 124.6659 123.464 126.2545 106.3507 127.3787 125.4041 108.7771 125.8182 120.5995 121.8038 117.5967 113.6282 111.1426 109.5533 107.3027 106.9443 108.0371 125.7508 109.6932 124.556 120.3178 117.3152 122.367 110.7544 110.3818 111.862 108.6007 107.6828 107.4233 120.9733 122.1913 116.8342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 18 18 18 9 9 22 22 22 8 8 19 19 19 14 14 9 9 9 11 11 11 26 26 26 8 8 8 11 11 11 26 26 26 8 8 9 9 26 26 2 2 2 7 7 7 27 27 27 1 1 7 7 28 28 8 8 29 29 30 30 7 7 20 20 7 7 18 18 10 10 19 19 10 10 17 17 9 9 31 31 3 3 3 17 17 17 32 32 32 3 3 15 15 32 32 14 14 33 33 34 34 13 13 13 15 15 15 2 2 6 6 22 22 22 25 25 25 22 22 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 22 22 22 22 23 23 23 23 23 23 23 23 23 23 9 9 9 18 18 8 8 8 22 22 14 14 14 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 25 25 25 25 7 13 28 4 11 7 10 27 6 23 15 17 32 5 12 2 10 27 2 10 27 2 10 27 1 13 28 1 13 28 1 13 28 18 20 18 20 18 20 12 29 30 12 29 30 12 29 30 16 31 16 31 16 31 17 19 17 19 17 19 1 4 1 4 36 37 36 37 14 35 14 35 3 5 3 5 15 21 15 21 16 33 34 16 33 34 16 33 34 12 35 12 35 12 35 13 21 13 21 13 21 38 39 40 38 39 40 24 25 24 25 41 42 43 41 42 43 44 45 44 45 -32.6671 -158.8023 83.1851 -169.0785 12.2972 175.6021 -50.5312 60.9099 -30.0036 150.0578 -107.134 13.1065 131.2191 173.457 -6.8159 32.5025 -98.0768 146.9838 -76.4386 152.982 38.0427 162.8161 32.2368 -82.7026 -78.5013 43.7085 168.6839 36.8275 159.0373 -75.9874 151.5754 -86.2148 38.7606 95.4968 -86.9971 -30.0518 147.4544 -144.5304 32.9758 -78.0171 161.6219 47.6305 53.0715 -67.2895 178.7192 169.2808 48.9199 -65.0715 -144.9808 44.8631 95.1607 -74.9954 -29.7709 160.0729 73.3461 -104.4473 -166.8529 15.3537 -55.113 127.0936 13.2059 -165.398 -164.4864 16.9096 1.4416 -178.5689 178.6509 -1.3596 -166.2918 1.9774 11.8115 -179.9193 174.9828 -5.2916 -3.2467 176.479 -160.2964 11.7261 9.5891 -178.3884 56.5224 -64.2965 179.2166 -57.5673 -178.3863 65.1268 176.6939 55.8749 -60.6119 -15.6612 175.9021 102.5104 -65.9263 -131.8765 59.6868 76.5169 -96.2928 -162.5164 24.6738 -46.1215 141.0688 4.4603 -116.6874 123.9953 176.7278 55.58 -63.7373 29.9507 -150.0494 -149.9887 30.0112 -70.6656 49.6448 169.1991 109.3346 -130.3551 -10.8007 179.9313 0.3544 -0.0688 -179.6458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 270 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= 18145 NPrTT= 93250 LenC2= 16345 LenP2D= 52024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.10D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00422 0.00624 0.00650 0.00717 0.00805 0.00939 0.01052 0.01202 0.01266 0.01374 0.01424 0.01569 0.01582 0.01651 0.01804 0.01977 0.02116 0.02482 0.02820 0.02861 0.02889 0.02950 0.02965 0.03434 0.03872 0.04132 0.04216 0.04331 0.04683 0.04857 0.05201 0.05453 0.05850 0.05912 0.06226 0.06513 0.06912 0.07060 0.07188 0.07214 0.07262 0.07364 0.07719 0.07993 0.08420 0.08695 0.09055 0.09913 0.10247 0.10427 0.13964 0.14904 0.15576 0.15821 0.15918 0.15964 0.15990 0.15992 0.16000 0.16002 0.16003 0.16007 0.16018 0.16054 0.17993 0.18554 0.19472 0.21452 0.22396 0.22817 0.23169 0.24090 0.24285 0.24734 0.24937 0.24994 0.25032 0.25049 0.25106 0.26251 0.26630 0.26952 0.27524 0.28636 0.29336 0.30379 0.31624 0.31724 0.32073 0.32554 0.32715 0.33213 0.33538 0.33615 0.33845 0.33894 0.33982 0.34012 0.34024 0.34166 0.34221 0.34231 0.34321 0.34331 0.34441 0.34472 0.34603 0.34695 0.35352 0.35392 0.35425 0.35479 0.35758 0.36007 0.36314 0.38520 0.40572 0.43875 0.45968 0.47917 0.51868 0.53883 0.55881 0.57436 0.59077 0.92240 0.95511 0.96297 RFO step: Lambda=-2.64912114D-07. 1 2 3 0.00145113 0.00000106 0.00000000 0.00000069 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.86533 2.66916 2.81988 2.66633 2.82294 2.69178 2.35227 2.35482 2.37279 2.95201 2.99186 2.88389 2.08852 2.94788 2.09319 2.82184 2.08827 2.83547 2.09225 2.08672 2.83742 2.55988 2.57454 2.82821 2.58116 2.06806 2.98955 2.85558 2.08449 2.88918 2.08662 2.09039 2.86302 2.06332 2.07096 2.07112 2.08262 2.08993 2.09215 2.83208 2.86217 2.57490 2.08983 2.08684 2.08389 2.06940 2.07014 1.90786 2.03283 1.87869 2.08832 1.90960 1.86051 1.75470 1.89603 1.95524 1.87174 1.94267 1.85723 2.07046 1.87668 1.83311 1.82869 1.90776 1.84256 2.05678 1.86612 1.94710 2.03099 1.85652 1.85470 1.89467 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0.00026 2.86520 2.66932 2.81980 2.66617 2.82293 2.69178 2.35223 2.35484 2.37280 2.95189 2.99192 2.88381 2.08847 2.94787 2.09317 2.82188 2.08830 2.83554 2.09228 2.08673 2.83739 2.55993 2.57457 2.82820 2.58121 2.06811 2.98974 2.85556 2.08449 2.88913 2.08663 2.09038 2.86313 2.06333 2.07098 2.07112 2.08264 2.08992 2.09214 2.83213 2.86214 2.57493 2.08984 2.08682 2.08392 2.06942 2.07015 1.90780 2.03249 1.87866 2.08801 1.90975 1.86058 1.75457 1.89607 1.95545 1.87173 1.94231 1.85746 2.07028 1.87692 1.83328 1.82868 1.90794 1.84266 2.05657 1.86608 1.94710 2.03087 1.85654 1.85477 1.89480 1.94589 1.87325 1.89876 2.25024 2.13405 2.29580 2.09545 1.88998 2.21276 1.98381 2.08271 1.87806 1.81671 1.87092 1.95242 1.92980 2.00621 1.91469 1.88143 1.88257 1.94076 1.95829 1.88350 2.05471 2.19845 2.02324 1.91792 2.21490 2.13947 2.13636 1.88959 2.25718 2.13940 1.88815 2.25561 2.13629 2.09097 2.05593 1.97597 1.93450 1.91505 1.89109 1.87618 1.86699 2.13172 1.93590 2.21555 2.07970 2.03889 2.16448 1.94282 1.94345 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-1.08967 0.97734 3.09003 2.06939 -2.14678 -0.03409 -3.12613 0.00501 -0.00163 3.12950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000020 0.008409 0.001451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.234527e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 20 20 21 21 21 22 23 23 24 24 24 25 25 9 18 8 22 14 19 18 19 22 8 9 11 26 10 27 13 28 12 29 30 18 20 17 19 16 31 15 17 32 16 33 34 21 35 36 37 38 39 40 23 24 25 41 42 43 44 45 1.5163 1.4125 1.4922 1.411 1.4938 1.4244 1.2448 1.2461 1.2556 1.5621 1.5832 1.5261 1.1052 1.56 1.1077 1.4933 1.1051 1.5005 1.1072 1.1042 1.5015 1.3546 1.3624 1.4966 1.3659 1.0944 1.582 1.5111 1.1031 1.5289 1.1042 1.1062 1.515 1.0919 1.0959 1.096 1.1021 1.1059 1.1071 1.4987 1.5146 1.3626 1.1059 1.1043 1.1027 1.0951 1.0955 -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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 9 8 14 8 8 8 9 9 11 2 2 2 7 7 10 1 1 1 7 7 13 8 8 8 12 12 29 7 7 18 10 10 17 9 9 16 3 3 3 15 15 17 14 14 14 16 16 33 13 13 15 12 12 14 1 1 4 3 3 5 11 11 36 16 16 16 38 38 39 2 2 6 22 22 24 23 23 23 41 41 42 23 23 44 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 18 22 19 9 11 26 11 26 26 7 10 27 10 27 27 7 13 28 13 28 28 12 29 30 29 30 30 18 20 20 17 19 19 16 31 31 15 17 32 17 32 32 16 33 34 33 34 34 15 21 21 14 35 35 4 11 11 5 12 12 36 37 37 38 39 40 39 40 40 6 23 23 24 25 25 41 42 43 42 43 43 44 45 45 109.3121 116.4724 107.6412 119.6518 109.4123 106.5995 100.537 108.6347 112.0268 107.243 111.307 106.4116 118.6285 107.5256 105.0296 104.776 109.3066 105.5711 117.8449 106.9207 111.5605 116.367 106.3705 106.2662 108.5564 111.5025 107.3243 108.7907 128.9271 122.2749 131.5378 120.0584 108.2905 126.7862 113.6599 119.3303 107.5987 104.0876 107.1978 111.8679 110.577 114.943 109.6977 107.7918 107.8743 111.192 112.2092 107.9164 117.7282 125.9667 115.9132 109.8889 126.9036 122.5832 122.4043 108.2697 129.3217 122.5795 108.1797 129.2382 122.4016 119.8029 117.7951 113.2187 110.8341 109.7211 108.3502 107.4996 106.973 122.1405 110.9181 126.9406 119.1569 116.8179 124.0179 111.3171 111.348 110.6063 106.3068 108.3571 108.7508 121.2864 120.6502 118.0608 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 18 18 18 9 9 22 22 22 8 8 19 19 19 14 14 9 9 9 11 11 11 26 26 26 8 8 8 11 11 11 26 26 26 8 8 9 9 26 26 2 2 2 7 7 7 27 27 27 1 1 7 7 28 28 8 8 29 29 30 30 7 7 20 20 7 7 18 18 10 10 19 19 10 10 17 17 9 9 31 31 3 3 3 17 17 17 32 32 32 3 3 15 15 32 32 14 14 33 33 34 34 13 13 13 15 15 15 2 2 6 6 22 22 22 25 25 25 22 22 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 22 22 22 22 23 23 23 23 23 23 23 23 23 9 9 9 18 18 8 8 8 22 22 14 14 14 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 25 25 25 7 13 28 4 11 7 10 27 6 23 15 17 32 5 12 2 10 27 2 10 27 2 10 27 1 13 28 1 13 28 1 13 28 18 20 18 20 18 20 12 29 30 12 29 30 12 29 30 16 31 16 31 16 31 17 19 17 19 17 19 1 4 1 4 36 37 36 37 14 35 14 35 3 5 3 5 15 21 15 21 16 33 34 16 33 34 16 33 34 12 35 12 35 12 35 13 21 13 21 13 21 38 39 40 38 39 40 24 25 24 25 41 42 43 41 42 43 44 45 44 -22.908 -150.0823 89.796 -173.4108 7.2718 145.7875 -82.948 30.9458 5.0826 -174.6006 -105.6717 13.1755 135.3713 171.9292 -8.6022 38.0176 -89.0587 152.1123 -77.0521 155.8715 37.0425 161.6163 34.54 -84.289 -91.5228 30.2152 156.7358 28.14 149.878 -83.6014 145.8698 -92.3922 34.1284 102.0759 -76.9456 -24.7291 156.2494 -139.9341 41.0445 -69.7777 169.1708 55.0278 55.3492 -65.7023 -179.8453 175.4679 54.4164 -59.7266 -126.58 58.9375 114.0346 -60.4479 -10.2045 175.313 80.6392 -94.9984 -159.4784 24.884 -41.4536 142.9088 12.0946 -167.1604 -168.8058 11.9392 -1.5838 178.6475 179.5119 -0.2568 -167.387 3.6657 8.637 179.6897 176.5502 -4.0279 -0.0119 179.41 -163.6491 8.8426 10.5532 -176.9551 47.453 -73.7543 169.953 -66.2791 172.5136 56.2209 164.2227 43.0155 -73.2773 -13.5825 174.9051 102.3053 -69.2071 -130.5134 57.9742 74.1335 -99.1141 -166.7299 20.0226 -45.754 140.9985 8.6894 -113.3016 128.7797 -178.6989 59.3101 -58.6086 2.6597 -178.284 -177.0048 2.0516 -62.4032 56.0295 177.0726 118.6128 -122.9545 -1.9114 -179.1139 0.2863 -0.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.1996999999998 AuxInfo=1/0/N:25,24,21,20,15,13,17,10,23,16,11,12,14,9,8,7,22,18,19,6,4,5,3,2,1/CRV:1.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:45OOOO1O1O1CCCCC3C3C3CCC3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s10;s9;s3;s14;s13s15;s12s14;s1s4s11;s3s5s12;s11;s16;s2s6;s22;s23;s23;s7;s8;s9;s10;s10;s13;s14;s15;s15;s17;s20;s20;s21;s21;s21;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012681 0.000000 5.939005 5.251162 0.000000 2.305421 4.048872 7.979641 0.000000 5.959218 5.139753 2.300371 7.548258 0.000000 5.232643 2.301781 6.389766 5.701555 5.991954 0.000000 2.377695 2.479889 4.661224 3.599164 3.957820 4.281947 0.000000 3.236197 1.426105 4.660186 4.266064 4.021337 2.775807 1.561186 0.000000 1.440138 2.991021 4.643407 3.455689 4.596724 5.195321 1.544263 2.705160 0.000000 4.542718 2.457379 3.730146 5.807589 3.033588 2.971598 2.664807 1.553750 3.693884 0.000000 2.278727 3.080279 6.152966 2.419606 5.303107 4.716354 1.504092 2.481669 2.264133 3.873306 0.000000 4.777833 3.208130 2.309701 6.500373 2.397914 4.107600 3.189022 2.590639 3.697492 1.485848 4.640804 0.000000 2.404390 3.180246 3.730160 4.671504 4.404327 5.338729 2.580825 3.173632 1.495019 3.685554 3.654358 3.162016 0.000000 5.524391 4.717570 1.435214 7.667096 3.461258 5.940294 4.705178 4.526329 4.444454 3.766696 6.167470 2.318760 3.217905 0.000000 4.861290 4.894154 2.445864 7.142310 4.323247 6.577670 4.652877 4.862204 3.892764 4.574045 5.973945 3.303542 2.479385 1.553985 0.000000 3.636441 4.335651 2.931414 5.899116 4.051306 6.321758 3.506532 4.132752 2.547657 4.232809 4.711318 3.279933 1.349431 2.562380 1.528928 0.000000 4.963875 3.469501 2.282753 6.897662 3.415882 4.470094 3.964883 3.374658 4.031877 2.550890 5.386842 1.332932 3.038298 1.482833 2.528685 3.023320 0.000000 1.366378 3.233860 6.776151 1.217031 6.360248 5.130209 2.429207 3.265404 2.280514 4.761226 1.479093 5.356973 3.570177 6.521134 6.045406 4.780643 5.794524 0.000000 5.474195 4.508011 1.368622 7.278589 1.218884 5.489915 3.760085 3.653583 4.159300 2.614990 5.235475 1.471439 3.631687 2.284878 3.275447 3.250253 2.242631 6.077105 0.000000 3.533530 4.100812 7.055431 2.952508 5.826629 5.281546 2.558858 3.330057 3.518445 4.572684 1.334833 5.522808 4.925666 7.245595 7.162149 5.884475 6.439727 2.466200 6.001435 0.000000 4.345337 5.473196 3.246691 6.438088 4.004175 7.444313 4.008996 4.972786 3.132838 5.042800 5.095269 4.120240 2.536770 3.462430 2.562939 1.504125 4.163212 5.324969 3.577687 6.079891 0.000000 4.300706 1.362262 5.854009 5.070972 5.790720 1.222975 3.732587 2.362587 4.339662 2.826268 4.268154 3.680283 4.343046 5.224899 5.654541 5.389164 3.809554 4.434722 5.118517 5.104733 6.614478 0.000000 4.773112 2.332687 6.231737 5.730690 6.669357 2.404210 4.768431 3.593147 4.966526 3.918712 5.347917 4.341770 4.619838 5.292855 5.596513 5.601607 3.991561 5.183669 5.792767 6.332726 6.998155 1.489376 0.000000 4.227293 2.785371 6.637421 5.249260 7.317364 3.685372 4.957149 4.181515 4.720460 4.815945 5.388061 5.033511 4.314857 5.560087 5.449106 5.365676 4.511955 4.828310 6.378751 6.506652 6.794916 2.591343 1.498072 0.000000 6.075066 3.505210 6.623208 7.057655 7.182995 2.861333 5.884362 4.579697 6.150052 4.521934 6.570519 4.834392 5.644479 5.638480 6.169825 6.452911 4.350502 6.505082 6.267923 7.499390 7.872701 2.418663 1.341096 2.488738 0.000000 3.292581 3.390959 4.306995 4.456115 3.197878 4.921511 1.096603 2.187125 2.183775 2.751032 2.152532 3.135176 3.060784 4.684479 4.758647 3.613020 4.127712 3.313980 3.296380 2.787457 3.763555 4.528443 5.625601 5.931527 6.635184 0.000000 3.834287 2.021011 5.567284 4.274799 4.578656 2.568200 2.141792 1.101437 3.506542 2.103627 2.490496 3.443352 4.210019 5.544312 5.952921 5.185983 4.343050 3.463399 4.430009 2.923524 5.914224 2.591367 4.024093 4.745140 4.953642 2.622022 0.000000 2.026193 4.059624 4.938876 3.751225 4.784405 6.213723 2.173392 3.599831 1.097136 4.491704 2.613484 4.393832 2.131289 4.944997 4.239898 2.732898 4.791087 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4.605971 4.541410 4.196369 4.637428 5.907218 6.334357 5.973732 2.920692 2.175957 1.105890 3.260043 5.656146 4.808859 5.273788 5.838891 4.744099 2.573522 5.696363 5.573233 3.874903 3.530716 6.971027 6.826712 6.243029 6.676382 6.407224 0.000000 3.031559 2.677230 6.980328 3.589339 7.250009 4.072910 4.268426 4.023322 3.901871 5.153054 4.235994 5.462594 3.878202 6.175941 5.627462 5.085502 5.314372 3.385331 6.532282 5.271679 6.308172 2.876064 2.175140 1.104309 3.282327 5.358323 4.462906 4.885347 6.079781 5.263107 3.153966 7.004556 6.597172 5.094504 4.872806 6.083486 5.538416 6.267025 7.112401 6.808416 1.768698 0.000000 4.769187 3.834575 7.894166 5.263955 8.482717 4.617682 5.865922 5.318341 5.514032 6.168822 5.956130 6.381813 5.158194 6.830906 6.341367 6.187512 5.934548 5.171379 7.603788 6.928270 7.543212 3.522576 2.164647 1.102749 2.667012 6.923967 5.719230 6.523180 7.192225 6.012217 4.232905 7.454650 7.262548 5.556400 5.201245 7.673806 7.172978 7.683212 8.326490 7.923604 1.790865 1.794008 0.000000 6.468183 4.540506 9.060787 6.513085 9.375514 3.970962 6.874516 5.881531 7.047277 6.556922 6.887229 7.131261 6.830184 8.047016 7.985898 7.938425 6.830316 6.475231 8.551974 7.535559 9.357515 3.459225 2.146066 2.796929 1.095080 7.866548 5.905913 8.128796 7.489159 6.021434 5.832817 8.586287 8.990945 7.263198 5.971837 8.083653 7.742778 9.507733 9.979775 9.898055 3.549872 3.589602 2.463378 0.000000 6.534993 4.008111 8.611817 6.526245 8.571975 2.546991 6.272113 5.032272 6.850923 5.562801 6.328842 6.425315 6.792129 7.799737 8.056514 7.948799 6.397147 6.327408 7.878634 6.765011 9.329033 2.627057 2.139761 3.534710 1.095469 7.133713 4.801767 7.929801 6.347133 4.861763 5.857072 8.375634 9.128457 7.529728 5.647738 7.093602 7.068565 9.447933 9.790295 10.040782 4.183198 4.194666 3.758733 1.878265 0.000000 0.3044317 0.1891499 0.1634972 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= 278 278 279 279 279 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 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= 18145 NPrTT= 93250 LenC2= 16225 LenP2D= 51399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.08D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 279 279 279 279 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.25786612718 -1185.11451134741 0.143354779771 -1185.51806561697 -0.403554269563 -1185.70004944824 -0.181983831273 -1185.77002382166 -0.069974373414 -1185.77562828798 -0.005604466320 -1185.77605969423 -0.000431406253 -1185.77623559815 -0.000175903918 -1185.77625714792 -0.000021549775 -1185.77626203770 -0.000004889777 -1185.77593602720 0.000326010501 -1185.77593965148 -0.000003624282 -1185.77593854455 0.000001106927 -1185.77593986051 -0.000001315955 -1185.77593988900 -0.000000028494 -1185.77593989300 -0.000000004002 -1185.77593989360 -0.000000000592 -1185.77593989368 -0.000000000084 -1185.77593989368 0.000000000003 -1185.77593989 19 1.182065094166e+03 -7.523225803673e+03 2.778410155917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25820943e+00 -8.73958078e-01 8.34640243e-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 8 8 8 8 8 8 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 1 -0.010333582 -0.007281754 0.042294982 0.008673758 0.015972896 0.032473705 0.038628924 0.018736458 0.002621826 -0.038630561 0.007735261 0.017621761 0.012813798 0.029525653 -0.036074445 -0.006041283 -0.009505770 -0.044112273 -0.007686402 -0.000930413 -0.005423791 0.008710135 0.009880364 -0.033942705 0.038556268 -0.007470880 0.011877464 0.016178101 0.008454289 -0.009538070 -0.003695716 0.002262971 -0.008133230 -0.007905502 0.000752555 -0.006075194 -0.006542392 -0.005543310 -0.002354278 -0.000455664 -0.017242739 0.016665934 -0.003490061 0.009557442 0.009826097 0.010589625 0.000033756 -0.003797145 -0.017871885 -0.018597425 0.024010668 0.008226787 -0.003003525 -0.024951486 -0.026211623 -0.006944621 -0.003491892 -0.003171326 0.004213456 -0.014680630 -0.002565059 0.001200483 -0.000384059 -0.009131889 -0.018325819 0.040890979 -0.007348210 0.003503434 0.004405660 -0.002076261 0.001895497 0.002387103 0.005120744 -0.017460692 -0.002750268 0.004988394 -0.003105947 -0.002781478 -0.002153899 0.003696290 -0.006083080 0.005041210 0.005934210 -0.006703041 0.000452387 0.004632459 -0.004480258 -0.010931111 -0.003645585 0.000240480 -0.005064544 -0.005695383 0.000189723 0.008067532 -0.001338088 0.004284581 0.006762000 -0.001098699 0.000153214 -0.001750952 -0.006839788 0.002112066 -0.002526389 -0.006873412 0.006208201 0.002023977 0.001224274 -0.008375575 -0.006615196 0.002755450 0.002103655 -0.005616511 0.005050141 -0.001748560 0.006844610 -0.000798366 -0.004360697 0.005794770 0.002244678 0.005023560 0.002272717 0.008180782 0.002827037 -0.003340605 0.006360110 0.001467496 0.000673483 -0.005291989 0.001995355 0.000901135 -0.004566023 0.005552207 -0.000163733 -0.002242683 -0.006991599 0.044112273 0.013030853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.82089404648 -1185.82090940553 -0.000015359049 -1185.82090908411 0.000000321417 -1185.82090948948 -0.000000405370 -1185.82090951944 -0.000000029961 -1185.82090952430 -0.000000004852 -1185.82090952510 -0.000000000801 -1185.82090952520 -0.000000000104 -1185.82090952516 0.000000000037 -1185.82090953 9 1.180245023509e+03 -7.453452664851e+03 2.745129568909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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 -18.821141 -18.816490 -18.804707 -18.773143 -18.772717 -18.760851 -10.041752 -10.037591 -10.027989 -9.995738 -9.990891 -9.981944 -9.950432 -9.948098 -9.945672 -9.944417 -9.943360 -9.934498 -9.933507 -9.932064 -9.928207 -9.920027 -9.911764 -9.901703 -9.899434 -1.020947 -1.017470 -1.003948 -0.953661 -0.944645 -0.938298 -0.789916 -0.772446 -0.763645 -0.750656 -0.727212 -0.699984 -0.690130 -0.646626 -0.637458 -0.626013 -0.622152 -0.594891 -0.582198 -0.556889 -0.538102 -0.523633 -0.509191 -0.497301 -0.484500 -0.469778 -0.456660 -0.452936 -0.446797 -0.441455 -0.433709 -0.432237 -0.424833 -0.417480 -0.406489 -0.398953 -0.393958 -0.390450 -0.385932 -0.384977 -0.376975 -0.373985 -0.370314 -0.365844 -0.362729 -0.358233 -0.353955 -0.349369 -0.344310 -0.343909 -0.338012 -0.330991 -0.321022 -0.319715 -0.308760 -0.305228 -0.281523 -0.275241 -0.260507 -0.254771 -0.253376 -0.249231 -0.242437 -0.241736 -0.232071 -0.220961 -0.103645 -0.098820 -0.097521 -0.047905 -0.003663 0.010116 0.012943 0.024907 0.038442 0.051178 0.066828 0.072520 0.079179 0.086796 0.088048 0.095321 0.101834 0.107061 0.109222 0.109901 0.116961 0.117921 0.119300 0.126898 0.130658 0.133856 0.138609 0.141231 0.142081 0.148370 0.161251 0.166093 0.167007 0.168939 0.172585 0.181091 0.184485 0.186499 0.190245 0.203884 0.205163 0.209622 0.211500 0.218223 0.227200 0.229577 0.238251 0.245452 0.248530 0.259379 0.264001 0.268038 0.272715 0.273244 0.282451 0.283833 0.290489 0.300356 0.303786 0.306035 0.312778 0.318477 0.325084 0.325742 0.331838 0.339631 0.344620 0.350386 0.357450 0.360343 0.360922 0.370218 0.374721 0.386772 0.392678 0.404818 0.408980 0.409694 0.422970 0.429967 0.433264 0.439182 0.450182 0.452174 0.458561 0.461561 0.470676 0.475052 0.482769 0.486196 0.488978 0.498831 0.504013 0.519599 0.524338 0.531107 0.546105 0.550250 0.553058 0.566362 0.573831 0.578139 0.585471 0.589658 0.594297 0.604212 0.612944 0.631516 0.674693 0.693505 0.720765 0.724803 0.753975 0.756657 0.763271 0.771973 0.781521 0.793175 0.800170 0.806154 0.821482 0.830814 0.841070 0.853130 0.871991 0.879810 0.889335 0.890698 0.903481 0.923825 0.938260 0.945202 0.952010 0.958126 0.973337 0.990980 0.993760 1.001504 1.017089 1.024768 1.033852 1.060092 1.076429 1.083249 1.095215 1.110036 1.126632 1.130864 1.139999 1.157834 1.157909 1.168735 1.183284 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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 1.13249 0.85913 0.95838 0.91630 0.96664 1.25198 1.16817 0.15574 0.44986 0.35394 1.13240 0.85925 0.94506 0.92941 1.18675 1.06845 1.15990 0.41103 0.25993 0.35097 1.13247 0.85918 0.95751 0.90665 1.16342 1.16702 1.06332 0.35760 0.35811 0.26418 1.13254 0.85913 0.97976 0.85080 1.07489 1.01730 1.27946 0.24043 0.36495 0.41258 1.13253 0.85913 0.97744 0.85551 1.21202 1.09520 1.06726 0.42693 0.29299 0.30261 1.13253 0.85915 0.97533 0.85772 1.10166 1.19359 1.08185 0.39475 0.40952 0.23618 1.17429 0.81392 0.71698 0.71289 0.88005 0.86948 0.88549 0.04976 0.10680 0.13822 1.17452 0.81385 0.74451 0.61922 0.91507 0.80902 0.79207 0.10505 -0.00756 0.06673 1.17447 0.81389 0.74281 0.63799 0.76476 0.96141 0.81365 0.03788 0.18323 0.05888 1.17420 0.81412 0.71892 0.71149 0.84415 0.94885 0.90730 0.05342 0.26744 0.18442 1.17441 0.81391 0.75596 0.38547 0.88300 0.79563 0.90533 -0.17104 0.19108 -0.09878 1.17439 0.81390 0.76083 0.38437 0.86913 0.84753 0.87197 -0.00952 -0.04329 -0.01139 1.17436 0.81389 0.75235 0.50566 0.89932 0.92054 0.79816 -0.02484 0.16202 0.22078 1.17450 0.81399 0.75074 0.59252 0.93337 0.78879 0.81138 0.16684 0.08589 0.01319 1.17430 0.81412 0.72649 0.69166 0.91444 0.89327 0.85457 0.19475 0.16943 0.12989 1.17446 0.81394 0.75196 0.44252 0.90276 0.88069 0.76099 -0.06055 -0.19541 0.17944 1.17441 0.81396 0.75247 0.57872 0.84904 0.89291 0.85292 0.12704 0.17805 0.14325 1.17461 0.81388 0.80175 0.25815 0.83551 0.73612 0.88115 0.04171 0.16809 0.18839 1.17464 0.81381 0.80234 0.27551 0.79390 0.86345 0.78777 0.16314 0.12849 0.11138 1.17443 0.81411 0.75225 0.68563 0.93795 0.72913 0.94206 0.22749 0.23172 0.21065 1.17418 0.81428 0.72202 0.74962 0.93124 0.87491 0.93076 0.25158 0.15982 0.21998 1.17465 0.81385 0.80758 0.26743 0.74686 0.78105 0.91019 0.15002 0.11741 0.05069 1.17445 0.81402 0.76304 0.36863 0.80846 0.88511 0.87345 0.14617 -0.00843 -0.16276 1.17419 0.81427 0.72314 0.74283 0.92615 0.93889 0.86773 0.20898 0.21644 0.14727 1.17447 0.81415 0.75967 0.64488 0.76157 0.87313 0.96303 0.20747 0.15019 0.27878 0.50839 0.20313 0.51100 0.20926 0.51746 0.23896 0.50605 0.24216 0.50626 0.22608 0.51521 0.20770 0.51179 0.22796 0.51225 0.25215 0.51001 0.25134 0.51155 0.20838 0.51142 0.25069 0.50685 0.22948 0.51298 0.26287 0.50372 0.22267 0.50761 0.26313 0.50788 0.27521 0.50392 0.21982 0.50983 0.26955 0.51228 0.25472 0.50744 0.23665 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 O O O O O O 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 H -0.212641 -0.303134 -0.229470 -0.211835 -0.221611 -0.242288 -0.347880 -0.032489 -0.188982 -0.624318 0.365026 0.342085 -0.222255 -0.131223 -0.562925 0.349189 -0.362761 0.100639 0.085588 -0.705419 -0.828411 0.180280 0.337854 -0.759886 -0.627338 0.288484 0.279733 0.243583 0.251788 0.267664 0.277089 0.260247 0.235604 0.238657 0.280076 0.237888 0.263669 0.224157 0.273615 0.229262 0.216905 0.276258 0.220622 0.232999 0.255905 0.00000 1.17488934e+00 -1.26534499e+00 5.14881875e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9863 -3.2162 1.3087 4.5798 -160.2908 -141.3526 -148.3982 -2.0663 19.9387 -10.6035 -10.2769 8.6613 1.6156 -2.0663 19.9387 -10.6035 21.1563 -15.8398 -11.8768 -15.4883 -64.4187 26.1690 -10.9318 -12.0517 24.5065 60.7146 -5353.4677 -2964.3035 -1776.4680 -378.9750 287.4172 -258.4519 -43.4733 63.0591 -25.5276 -1322.3211 -1155.3390 -828.9989 -74.3144 11.7363 -151.6612 0 -1185.8209095 6.042E-9 3.161E-5 -7.6406483,6.4394757,1.2011726,-1.5362677,14.8239544,-7.8834538 C01 [X(C19H20O6)] 1.1748893 -1.265345 0.5148819 @ 0.000082358 0.000002749 0.000016583 0.000085488 0.000001309 0.000020126 0.000013319 -0.000003351 -0.000004610 0.000035101 0.000045394 0.000011378 -0.000026122 0.000040127 0.000007117 0.000017174 -0.000007578 -0.000028862 -0.000014774 -0.000067068 -0.000050151 -0.000102631 0.000058246 0.000005958 -0.000052002 0.000055062 0.000055538 -0.000050570 0.000011673 0.000014904 0.000049423 0.000046683 0.000030764 -0.000042407 -0.000000070 0.000032780 -0.000026124 -0.000021947 -0.000058619 -0.000025123 -0.000028337 -0.000039726 -0.000002550 0.000020667 0.000032256 0.000036709 -0.000028591 -0.000019197 0.000015549 0.000014915 0.000024604 -0.000117219 -0.000111350 -0.000037332 0.000062153 -0.000055320 -0.000057286 -0.000028928 0.000007536 0.000013202 0.000005233 0.000028613 0.000026034 0.000003027 0.000086852 0.000003370 -0.000002255 -0.000012168 0.000006058 -0.000000022 -0.000003073 -0.000033882 0.000007427 -0.000004870 0.000010144 0.000008514 -0.000019067 0.000001033 0.000014882 0.000015312 -0.000012774 0.000016586 0.000010076 -0.000003310 0.000004485 0.000006731 -0.000021545 0.000012176 -0.000023547 0.000007781 0.000005502 -0.000058536 -0.000004127 0.000015692 0.000007898 0.000004250 0.000008763 0.000000643 0.000009979 -0.000004437 -0.000003564 -0.000008392 -0.000003223 -0.000007170 -0.000000989 0.000003663 -0.000002678 -0.000011115 -0.000005694 -0.000001063 0.000007207 -0.000015803 0.000013168 0.000013912 -0.000010425 0.000003412 0.000003523 0.000012287 0.000007552 -0.000006873 0.000011281 -0.000009052 0.000002933 0.000008387 -0.000001976 0.000008068 -0.000005692 -0.000007175 0.000022773 -0.000005672 -0.000002740 0.000014236 0.000006497 -0.000004325 -0.000007723 324.1996999999998 AuxInfo=1/0/N:25,24,21,20,15,13,17,10,23,16,11,12,14,9,8,7,22,18,19,6,4,5,3,2,1/CRV:1.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:45OOOO1O1O1CCCCC3C3C3CCC3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s10;s9;s3;s14;s13s15;s12s14;s1s4s11;s3s5s12;s11;s16;s2s6;s22;s23;s23;s7;s8;s9;s10;s10;s13;s14;s15;s15;s17;s20;s20;s21;s21;s21;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000099904 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.1996999999998 0 1 AuxInfo=1/0/N:25,24,21,20,15,13,17,10,23,16,11,12,14,9,8,7,22,18,19,6,4,5,3,2,1/CRV:1.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:45OOOO1O1O1CCCCC3C3C3CCC3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s10;s9;s3;s14;s13s15;s12s14;s1s4s11;s3s5s12;s11;s16;s2s6;s22;s23;s23;s7;s8;s9;s10;s10;s13;s14;s15;s15;s17;s20;s20;s21;s21;s21;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1007.inp" -scrdir="/scratch/" chk=000099904-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000099904 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 16 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000066 0.159131 0.025746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056103e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2342.2571215052 290 680 290 91 91 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 0 324.1996999999998 AuxInfo=1/0/N:25,24,21,20,15,13,17,10,23,16,11,12,14,9,8,7,22,18,19,6,4,5,3,2,1/CRV:1.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:45OOOO1O1O1CCCCC3C3C3CCC3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s10;s9;s3;s14;s13s15;s12s14;s1s4s11;s3s5s12;s11;s16;s2s6;s22;s23;s23;s7;s8;s9;s10;s10;s13;s14;s15;s15;s17;s20;s20;s21;s21;s21;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122178 0.000000 5.798184 5.190921 0.000000 2.329994 4.165015 7.913736 0.000000 5.595316 5.007167 2.343795 7.284144 0.000000 5.223020 2.335040 6.759328 5.501447 6.273589 0.000000 2.455636 2.459458 4.650256 3.669620 3.684594 4.163305 0.000000 3.408968 1.492215 4.666277 4.440007 3.881850 2.759655 1.562136 0.000000 1.516265 2.933593 4.392196 3.577888 4.101933 5.123977 1.583222 2.719190 0.000000 4.672679 2.520281 3.778472 5.973041 3.055689 3.257677 2.684930 1.559950 3.643010 0.000000 2.362040 3.080917 6.155964 2.484476 5.066133 4.429537 1.526090 2.520695 2.391489 3.934195 0.000000 4.826447 3.180072 2.366250 6.589693 2.480337 4.426529 3.231206 2.600751 3.587013 1.500468 4.706724 0.000000 2.454800 2.998388 3.508927 4.722348 4.027596 5.281521 2.635317 3.132481 1.493255 3.584899 3.738155 3.006023 0.000000 5.582553 4.697501 1.493836 7.753456 3.547139 6.299739 4.840204 4.608590 4.401818 3.826306 6.306558 2.353781 3.157965 0.000000 4.865191 4.783620 2.482604 7.161061 4.360193 6.764052 4.829729 4.945087 3.898359 4.640498 6.134743 3.342421 2.479200 1.582003 0.000000 3.608369 4.244541 2.797304 5.926091 3.890327 6.442068 3.702766 4.234846 2.557001 4.303364 4.900409 3.294763 1.365892 2.543760 1.528887 0.000000 5.145140 3.502597 2.369365 7.081966 3.529708 4.846330 4.131237 3.481269 4.068731 2.611246 5.558158 1.362388 3.016078 1.511107 2.562617 3.080743 0.000000 1.412460 3.301839 6.695746 1.244766 6.048127 4.934526 2.461630 3.385717 2.389697 4.867820 1.501495 5.411023 3.627023 6.608105 6.101457 4.840530 5.964925 0.000000 5.256480 4.381400 1.424426 7.141103 1.246120 5.774260 3.613023 3.550716 3.797925 2.596323 5.122284 1.496626 3.316432 2.355897 3.316754 3.130498 2.318578 5.902933 0.000000 3.638816 4.055554 7.143571 3.027027 5.705371 4.809558 2.600356 3.311983 3.694288 4.608178 1.354630 5.609989 5.051062 7.428619 7.392172 6.164690 6.609047 2.502343 5.972805 0.000000 4.245098 5.472518 3.161611 6.461697 3.960174 7.663560 4.313334 5.193882 3.155583 5.258391 5.395165 4.271794 2.567449 3.484205 2.580189 1.515046 4.298103 5.395374 3.588648 6.547925 0.000000 4.271036 1.410961 6.297322 4.787658 6.107656 1.255624 3.689966 2.468725 4.312787 3.237597 4.009982 4.113474 4.349999 5.685801 5.905338 5.559076 4.326536 4.200872 5.471500 4.700395 6.849541 0.000000 4.598671 2.397239 7.129270 5.009879 7.294333 2.466666 4.755107 3.779633 4.984723 4.559443 4.929807 5.155451 4.836794 6.269177 6.239618 6.017641 5.027340 4.675437 6.525128 5.714377 7.396545 1.498670 0.000000 3.934009 2.741033 6.957317 4.636169 7.416298 3.788808 4.797539 4.222937 4.535198 5.098733 4.986763 5.356096 4.227457 5.991428 5.593829 5.341086 5.027112 4.346839 6.575065 5.999321 6.704932 2.598420 1.514592 0.000000 5.891457 3.642697 8.290690 6.003888 8.441646 2.876150 5.989157 4.898238 6.328770 5.554182 6.057180 6.242655 6.186005 7.382953 7.449273 7.336873 6.079833 5.832361 7.673752 6.668679 8.738470 2.438279 1.362580 2.541605 0.000000 3.344378 3.376526 4.327357 4.528701 2.898011 4.845508 1.105196 2.155959 2.201424 2.738528 2.194429 3.190286 3.145254 4.854145 5.019310 3.893659 4.301883 3.343083 3.165979 2.885383 4.210829 4.557963 5.737538 5.843656 6.938764 0.000000 4.034257 2.094668 5.622553 4.501359 4.536611 2.369408 2.170096 1.107669 3.571358 2.134603 2.556237 3.483845 4.193333 5.638701 6.048724 5.320733 4.437484 3.619985 4.397462 2.897444 6.206087 2.519374 3.947633 4.672990 4.866219 2.627772 0.000000 2.102328 4.006455 4.527706 3.955444 4.070537 6.122729 2.178570 3.573207 1.105063 4.360118 2.790119 4.191895 2.159577 4.810192 4.222861 2.724626 4.749896 2.845769 4.010648 3.921219 2.740369 5.380953 6.079233 5.583680 7.419226 2.340938 4.339926 0.000000 5.248148 3.433750 4.028678 6.393784 2.663740 3.892648 2.945622 2.152406 4.124876 1.107171 4.103497 2.129458 4.299048 4.440048 5.345362 4.905660 3.426850 5.280903 2.661871 4.519827 5.608795 4.100406 5.510863 6.111695 6.449345 2.610238 2.369109 4.634765 0.000000 5.375296 2.679962 4.493309 6.499613 3.996353 2.659526 3.572554 2.148902 4.531456 1.104243 4.637018 2.164575 4.364543 4.312448 5.236829 5.117834 2.900589 5.500468 3.450341 5.214957 6.205974 2.899362 4.210995 5.008991 4.998569 3.760853 2.403162 5.350889 1.781376 0.000000 2.737772 2.346631 3.877038 4.809227 4.550999 4.577070 2.952877 2.929850 2.176937 3.373956 3.989114 2.905203 1.094368 3.161999 2.651887 2.127845 2.651348 3.809914 3.666640 5.289017 3.541804 3.553386 3.890824 3.293675 5.215101 3.658175 3.975044 3.095674 4.294557 3.911868 0.000000 6.633636 5.610721 2.103022 8.809701 4.309821 7.033335 5.922546 5.585880 5.494156 4.662331 7.392623 3.202954 4.203000 1.103063 2.223990 3.489216 2.214964 7.682438 3.171583 8.500685 4.302665 6.466482 6.963693 6.700949 7.978504 5.912756 6.578317 5.886999 5.243863 4.988864 4.118990 0.000000 5.690592 5.878245 2.813756 8.016236 4.877618 7.863337 5.751925 5.984675 4.731357 5.622791 7.041190 4.251731 3.393606 2.188493 1.104194 2.185699 3.486733 6.974446 3.942128 8.290772 2.643749 7.008299 7.303816 6.582815 8.500221 5.837667 7.086521 4.861368 6.237761 6.242660 3.698905 2.430385 0.000000 4.907365 4.642253 3.423467 7.127534 5.245165 6.567958 5.186855 5.129507 4.222106 4.944991 6.383667 3.782267 2.729871 2.191033 1.106187 2.199929 2.757779 6.172275 4.126352 7.683183 3.447078 5.610613 5.696208 4.931414 6.840151 5.578701 6.214169 4.734292 5.806031 5.369790 2.508854 2.623283 1.787289 0.000000 5.336168 3.332146 3.415579 7.149478 4.564938 4.465013 4.590940 3.716472 4.518030 3.024018 5.878612 2.198796 3.425554 2.291864 3.044691 3.688021 1.091860 6.137359 3.384027 6.943102 5.065488 3.878828 4.350378 4.386187 5.293718 4.967846 4.598296 5.351343 3.996976 2.973543 2.721290 2.728803 3.994915 2.822210 0.000000 4.505183 4.461134 7.100938 4.119845 5.387557 4.918315 2.912705 3.421950 4.253515 4.440216 2.151049 5.544912 5.528340 7.537637 7.707419 6.547840 6.689194 3.513489 5.817892 1.095903 6.877152 5.045066 6.241114 6.697345 7.138334 2.849260 2.841132 4.423543 4.102864 5.030184 5.784729 8.576488 8.595075 8.089778 7.102082 0.000000 4.058676 4.775141 8.171612 2.768161 6.781952 5.389246 3.569462 4.257115 4.448242 5.628670 2.124153 6.642058 5.839093 8.400356 8.255870 6.988528 7.577976 2.719844 7.038469 1.095991 7.346788 5.268603 6.106123 6.350596 6.959682 3.937013 3.782937 4.634711 5.582839 6.162830 6.045928 9.479234 9.147667 8.481212 7.841654 1.876798 0.000000 3.782145 5.505789 3.947850 5.823623 4.162156 7.707930 3.970570 5.127037 2.795516 5.438770 4.826640 4.712158 2.757965 4.387854 3.543155 2.196924 4.971539 4.804042 4.044701 5.906557 1.102078 6.913714 7.507315 6.825937 8.868150 3.835083 6.042923 2.050273 5.691857 6.453646 3.839110 5.292003 3.721347 4.311310 5.727372 6.281370 6.632220 0.000000 5.071883 5.921517 2.568538 7.234727 3.334334 7.960230 4.642958 5.427872 3.791950 5.214941 5.854136 4.127903 3.246827 3.311787 2.854298 2.170335 4.268612 6.101138 3.109747 6.900239 1.105947 7.277956 7.973422 7.435693 9.291421 4.299738 6.407115 3.348923 5.404970 6.180872 4.164398 4.030579 2.780943 3.898054 5.186584 7.062407 7.782451 1.790288 0.000000 4.884437 6.305757 3.866778 7.098237 4.974010 8.546866 5.319905 6.185036 4.023110 6.262476 6.315061 5.195269 3.315437 4.005510 2.832186 2.157100 5.008732 6.128916 4.543582 7.499063 1.107118 7.652595 8.042188 7.192486 9.371697 5.289133 7.218025 3.603239 6.670999 7.159638 4.184455 4.641523 2.521435 3.569336 5.682848 7.895815 8.233560 1.781592 1.778677 0.000000 3.920681 2.724150 6.117416 5.143255 6.858307 4.131081 4.692518 4.138400 4.241511 4.769446 5.190801 4.732017 3.591980 5.042066 4.605971 4.541410 4.196369 4.637428 5.907218 6.334357 5.973732 2.920692 2.175956 1.105891 3.260043 5.656146 4.808859 5.273788 5.838891 4.744099 2.573521 5.696364 5.573233 3.874903 3.530717 6.971027 6.826712 6.243029 6.676383 6.407224 0.000000 3.031560 2.677230 6.980328 3.589339 7.250010 4.072910 4.268426 4.023322 3.901871 5.153054 4.235994 5.462594 3.878202 6.175941 5.627462 5.085502 5.314373 3.385331 6.532282 5.271679 6.308171 2.876063 2.175139 1.104309 3.282327 5.358322 4.462906 4.885347 6.079780 5.263107 3.153966 7.004556 6.597172 5.094504 4.872806 6.083485 5.538416 6.267025 7.112401 6.808415 1.768698 0.000000 4.769187 3.834575 7.894166 5.263954 8.482718 4.617683 5.865923 5.318342 5.514032 6.168823 5.956130 6.381813 5.158194 6.830907 6.341367 6.187512 5.934548 5.171379 7.603789 6.928270 7.543211 3.522576 2.164647 1.102749 2.667013 6.923966 5.719231 6.523180 7.192225 6.012218 4.232905 7.454650 7.262548 5.556400 5.201246 7.673806 7.172977 7.683212 8.326491 7.923603 1.790865 1.794008 0.000000 6.468184 4.540507 9.060788 6.513085 9.375514 3.970962 6.874516 5.881531 7.047277 6.556922 6.887228 7.131261 6.830184 8.047017 7.985898 7.938425 6.830316 6.475231 8.551974 7.535558 9.357515 3.459224 2.146067 2.796929 1.095080 7.866548 5.905913 8.128796 7.489159 6.021435 5.832816 8.586288 8.990946 7.263199 5.971837 8.083652 7.742777 9.507733 9.979775 9.898054 3.549872 3.589602 2.463379 0.000000 6.534993 4.008111 8.611817 6.526244 8.571975 2.546991 6.272113 5.032272 6.850922 5.562801 6.328842 6.425315 6.792129 7.799737 8.056514 7.948798 6.397147 6.327407 7.878633 6.765011 9.329032 2.627056 2.139761 3.534710 1.095468 7.133712 4.801766 7.929800 6.347133 4.861763 5.857071 8.375634 9.128457 7.529727 5.647738 7.093602 7.068565 9.447932 9.790294 10.040781 4.183197 4.194666 3.758733 1.878265 0.000000 C19H20O6 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 0 324.1996999999998 AuxInfo=1/0/N:25,24,21,20,15,13,17,10,23,16,11,12,14,9,8,7,22,18,19,6,4,5,3,2,1/CRV:1.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:45OOOO1O1O1CCCCC3C3C3CCC3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s10;s9;s3;s14;s13s15;s12s14;s1s4s11;s3s5s12;s11;s16;s2s6;s22;s23;s23;s7;s8;s9;s10;s10;s13;s14;s15;s15;s17;s20;s20;s21;s21;s21;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044317 0.1891499 0.1634973 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= 18145 NPrTT= 93250 LenC2= 16225 LenP2D= 51399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.08D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 279 279 279 279 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.31553781061 -1185.06960228583 0.245935524777 -1185.55445163113 -0.484849345301 -1185.68485197550 -0.130400344366 -1185.80542943071 -0.120577455207 -1185.81969164146 -0.014262210750 -1185.82044822371 -0.000756582253 -1185.82086826024 -0.000420036532 -1185.82091403812 -0.000045777884 -1185.82092211923 -0.000008081102 -1185.82083809165 0.000084027581 -1185.82084183431 -0.000003742664 -1185.82084017119 0.000001663117 -1185.82084230537 -0.000002134173 -1185.82084233211 -0.000000026749 -1185.82084233641 -0.000000004294 -1185.82084233682 -0.000000000413 -1185.82084233693 -0.000000000107 -1185.82084233697 -0.000000000040 -1185.82084234 19 1.180245454056e+03 -7.453452869973e+03 2.745129452074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274900 IEndB= 274900 NGot= 402653184 MDV= 402479315 LenX= 402479315 LenY= 402394774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.92D+02 8.23D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.61D+02 2.03D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 5.24D-01 6.76D-02. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 2.91D-04 9.97D-04. 96 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 7.85D-08 2.03D-05. 9 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.07D-11 2.28D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.54D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 648 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.045 -2.782 199.084 16.724 20.778 203.238 439.132 -7.697 355.164 41.788 72.750 420.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10621.100S 2017-06-27T20:37:29.000+02:00 -18.82113 -18.81649 -18.80471 -18.77315 -18.77272 -18.76086 -10.04176 -10.03759 -10.02799 -9.99573 -9.99089 -9.98194 -9.95043 -9.94810 -9.94566 -9.94441 -9.94336 -9.93449 -9.93350 -9.93208 -9.92820 -9.92002 -9.91176 -9.90170 -9.89944 -1.02095 -1.01747 -1.00395 -0.95366 -0.94465 -0.93830 -0.78992 -0.77244 -0.76365 -0.75065 -0.72721 -0.69998 -0.69013 -0.64663 -0.63746 -0.62601 -0.62215 -0.59489 -0.58220 -0.55689 -0.53810 -0.52364 -0.50919 -0.49730 -0.48450 -0.46977 -0.45666 -0.45293 -0.44680 -0.44145 -0.43371 -0.43224 -0.42483 -0.41748 -0.40649 -0.39895 -0.39396 -0.39045 -0.38594 -0.38498 -0.37698 -0.37399 -0.37032 -0.36585 -0.36273 -0.35823 -0.35396 -0.34937 -0.34431 -0.34391 -0.33801 -0.33099 -0.32103 -0.31972 -0.30876 -0.30523 -0.28152 -0.27524 -0.26051 -0.25478 -0.25337 -0.24923 -0.24244 -0.24174 -0.23208 -0.22097 -0.10364 -0.09882 -0.09752 -0.04791 -0.00366 0.01011 0.01293 0.02491 0.03844 0.05119 0.06684 0.07252 0.07918 0.08680 0.08805 0.09532 0.10183 0.10706 0.10922 0.10989 0.11697 0.11792 0.11930 0.12690 0.13066 0.13386 0.13861 0.14123 0.14209 0.14838 0.16125 0.16610 0.16700 0.16894 0.17259 0.18109 0.18449 0.18650 0.19025 0.20388 0.20516 0.20962 0.21150 0.21822 0.22720 0.22958 0.23826 0.24545 0.24854 0.25938 0.26402 0.26805 0.27271 0.27323 0.28245 0.28383 0.29048 0.30036 0.30381 0.30604 0.31278 0.31849 0.32508 0.32575 0.33182 0.33963 0.34461 0.35039 0.35745 0.36035 0.36092 0.37023 0.37472 0.38680 0.39268 0.40484 0.40899 0.40970 0.42298 0.42998 0.43327 0.43917 0.45019 0.45219 0.45856 0.46155 0.47067 0.47503 0.48276 0.48619 0.48897 0.49885 0.50402 0.51959 0.52433 0.53111 0.54611 0.55026 0.55306 0.56640 0.57383 0.57813 0.58550 0.58966 0.59430 0.60425 0.61293 0.63151 0.67469 0.69351 0.72076 0.72478 0.75395 0.75668 0.76327 0.77199 0.78154 0.79318 0.80018 0.80616 0.82148 0.83082 0.84106 0.85313 0.87200 0.87980 0.88935 0.89069 0.90348 0.92383 0.93825 0.94521 0.95200 0.95812 0.97333 0.99098 0.99377 1.00152 1.01709 1.02477 1.03384 1.06011 1.07644 1.08325 1.09521 1.11005 1.12665 1.13087 1.14001 1.15783 1.15791 1.16875 1.18328 1.19431 1.20476 1.21560 1.22936 1.23639 1.24576 1.25686 1.26219 1.30513 1.34155 1.35683 1.37828 1.39581 1.45559 1.51784 1.67285 1.68656 1.70835 1.77135 1.80601 1.82201 22.30325 22.32031 22.39921 22.43530 22.50373 22.50870 22.53258 22.53743 22.57126 22.58888 22.61277 22.62785 22.64160 22.65656 22.67234 22.67714 22.68984 22.70414 22.76830 41.50450 41.52292 41.52864 41.55320 41.55923 41.56548 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 O O O O O O 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 H -0.212693 -0.303074 -0.229487 -0.211813 -0.221613 -0.242242 -0.347868 -0.032487 -0.188703 -0.624548 0.365266 0.342267 -0.222272 -0.131018 -0.562947 0.348953 -0.362879 0.100504 0.085481 -0.705486 -0.828273 0.180222 0.337811 -0.759874 -0.627394 0.288430 0.279770 0.243550 0.251850 0.267750 0.277023 0.260212 0.235607 0.238622 0.280065 0.237894 0.263654 0.224138 0.273628 0.229251 0.216906 0.276268 0.220620 0.233007 0.255919 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 O O O O O O C C C C C C C C C C C C C C C C C C C -0.212693 -0.303074 -0.229487 -0.211813 -0.221613 -0.242242 -0.059438 0.247283 0.054847 -0.104948 0.365266 0.342267 0.054752 0.129194 -0.088718 0.348953 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