Gaussian 09 GINC-KIMIK2023 CBGUSER 000245686 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 376.2311999999997 0 1 AuxInfo=1/0/N:28,29,27,23,21,13,22,12,25,24,11,19,20,14,10,15,9,8,17,18,26,16,7,4,5,3,6,2,1/E:(1,2)(12,13)(19,20)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:51OOOOOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;;s8s10;s9;s10s12;s1s2;;s3;s4s16;s5s16;s15s17;s15s18;s10;s15;s21;s6s23;s22;s6s7s25;s3;s4;s5;s11;s12;s13;s14;s14;s19;s20;s21;s22;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5189.inp" -scrdir="/scratch/" chk=000245686.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245686 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 16 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 12 12 13 14 14 15 15 15 16 16 17 18 19 20 21 21 22 22 23 23 24 24 25 25 27 27 27 28 28 28 29 29 29 8 14 9 14 16 27 17 28 18 29 24 26 26 9 11 12 11 13 21 30 13 31 32 33 34 19 20 22 17 18 19 20 35 36 23 37 25 38 24 39 40 41 26 42 43 44 45 46 47 48 49 50 51 1.3891 1.4662 1.3903 1.4649 1.3802 1.4543 1.3687 1.4507 1.373 1.4506 1.4593 1.3828 1.2099 1.4268 1.3749 1.3765 1.4224 1.399 1.4726 1.086 1.4132 1.0861 1.0901 1.0978 1.0978 1.3995 1.4012 1.4767 1.4167 1.4154 1.4039 1.4029 1.085 1.0849 1.3372 1.0932 1.339 1.0998 1.4948 1.0937 1.1094 1.1077 1.4747 1.0938 1.0959 1.0916 1.0955 1.0932 1.0936 1.0987 1.0981 1.0934 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 8 9 16 17 18 24 1 1 9 2 2 8 11 11 13 8 8 10 9 9 13 10 10 12 1 1 1 2 2 33 19 19 20 3 3 17 4 4 16 5 5 16 15 15 17 15 15 18 10 10 23 15 15 25 21 21 24 6 6 6 23 23 40 22 22 26 6 6 7 3 3 3 43 43 44 4 4 4 46 46 47 5 5 5 49 49 50 1 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 14 14 27 28 29 26 9 11 11 8 12 12 13 21 21 10 30 30 13 31 31 12 32 32 2 33 34 33 34 34 20 22 22 17 18 18 16 19 19 16 20 20 17 35 35 18 36 36 23 37 37 25 38 38 24 39 39 23 40 41 40 41 41 26 42 42 7 25 25 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 106.0406 105.9785 114.3777 117.6122 117.8218 117.7177 109.8798 127.8025 122.3177 109.9511 128.0942 121.9545 121.2905 119.4954 119.2122 116.1269 122.3043 121.5671 116.1379 122.2843 121.5778 122.1712 119.6481 118.1785 108.1498 107.8371 107.8354 107.9076 107.9148 116.9183 121.3084 120.2154 118.4741 117.2415 123.9691 118.5224 113.5169 125.5825 120.9006 114.1211 125.0164 120.8571 119.1583 119.9707 120.8708 119.2447 119.95 120.8053 123.3603 114.7687 121.8679 123.3494 115.3774 121.2711 122.8015 122.6751 114.5234 108.1597 109.728 102.1645 112.9365 112.8099 110.4464 120.8642 123.4815 115.6517 121.6332 108.419 129.9424 109.9369 110.2076 101.5969 111.7851 111.4051 111.4596 110.4377 110.466 101.2909 112.1738 111.062 110.9096 101.4749 110.3979 110.3151 111.1989 110.8742 112.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 14 14 9 9 9 27 27 16 16 16 28 28 17 17 17 29 29 18 18 18 26 26 26 24 24 1 1 11 11 1 1 9 9 2 2 8 8 13 13 21 21 11 11 21 21 11 11 13 13 9 9 31 31 20 20 22 22 19 19 22 22 19 19 20 20 3 3 18 18 3 3 17 17 4 4 16 16 5 5 16 16 10 10 37 37 15 15 38 38 21 21 21 39 39 39 22 22 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 25 8 8 14 14 14 9 9 14 14 14 16 16 27 27 27 17 17 28 28 28 18 18 29 29 29 24 24 24 26 26 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 21 21 21 21 13 13 13 13 19 19 19 19 20 20 20 20 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 24 24 26 26 26 26 9 11 2 33 34 8 12 1 33 34 17 18 43 44 45 16 19 46 47 48 16 20 49 50 51 23 40 41 7 25 2 12 2 12 10 30 10 30 13 31 13 31 8 30 8 30 12 32 12 32 23 37 23 37 10 32 10 32 17 35 17 35 18 36 18 36 25 38 25 38 4 19 4 19 5 20 5 20 15 35 15 35 15 36 15 36 24 39 24 39 26 42 26 42 6 40 41 6 40 41 6 7 6 7 -0.067 179.9641 0.0846 116.534 -116.3723 0.0296 179.8723 -0.0702 -116.4738 116.3352 -123.4952 62.542 -63.897 59.758 178.0198 -176.8899 3.1307 -63.6675 61.0117 178.5906 179.3834 -1.4615 -179.1347 62.886 -61.5635 -100.1773 23.419 140.6087 -3.0247 177.7408 0.0243 -179.8298 179.9952 0.1411 179.9034 0.3627 -0.062 -179.6026 -179.7647 0.238 0.061 -179.9362 -0.2169 179.3274 -179.7111 -0.1668 0.435 179.885 179.9306 -0.6193 -44.7756 135.8522 135.7196 -43.6526 -0.3428 -179.8006 179.6545 0.1967 0.1023 -179.7273 179.5785 -0.251 0.1581 -179.8662 -179.327 0.6486 48.0313 -132.496 -132.4778 46.9949 6.8552 -173.1643 -178.8422 1.1383 -7.7876 173.0184 178.3217 -0.8722 179.2153 -0.9567 -0.7627 179.0653 -178.8642 1.1604 0.2375 -179.7379 179.6117 -0.3992 -1.0595 178.9296 179.4863 0.0928 0.0437 -179.3498 178.827 57.1891 -68.9305 -1.1629 -122.8009 111.0796 177.5487 -1.6011 -3.0124 177.8377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 15710 LenP2D= 47163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.37D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00142 0.00313 0.00417 0.00517 0.00873 0.01024 0.01056 0.01104 0.01139 0.01688 0.01723 0.01736 0.01793 0.01813 0.01885 0.01927 0.01948 0.01991 0.02007 0.02023 0.02029 0.02034 0.02043 0.02045 0.02058 0.02064 0.02078 0.02085 0.02107 0.02158 0.02198 0.02223 0.02369 0.02597 0.02898 0.02998 0.05936 0.06347 0.07030 0.07483 0.09900 0.09912 0.09962 0.10042 0.10599 0.10603 0.10685 0.11528 0.11781 0.11917 0.13393 0.14751 0.15222 0.15860 0.15875 0.15991 0.15998 0.16001 0.16001 0.16002 0.16007 0.16009 0.16017 0.16029 0.16042 0.16058 0.16120 0.16168 0.16565 0.19731 0.21646 0.22035 0.22128 0.22375 0.22514 0.23141 0.23508 0.23542 0.23977 0.24281 0.24487 0.24565 0.24854 0.24955 0.24966 0.25032 0.25110 0.25323 0.25375 0.25857 0.27979 0.30377 0.32663 0.32764 0.33149 0.33497 0.33744 0.33786 0.33828 0.33904 0.33925 0.34163 0.34210 0.34341 0.34372 0.34405 0.34421 0.34434 0.34472 0.34548 0.34735 0.34795 0.34979 0.35099 0.35267 0.35296 0.35404 0.35461 0.35616 0.35836 0.35904 0.36584 0.38271 0.38345 0.38506 0.39339 0.40454 0.40816 0.42222 0.42351 0.44304 0.44728 0.44852 0.45302 0.45533 0.46171 0.46436 0.48168 0.49074 0.49668 0.50489 0.53020 0.54803 0.57462 0.58212 0.94789 RFO step: Lambda=-1.26196277D-08. 1 2 3 0.00170260 0.00000433 0.00000000 0.00000350 0.00000072 0.00000072 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 R48 R49 R50 R51 R52 R53 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 A85 A86 A87 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 2.68289 2.80679 2.67613 2.81340 2.63268 2.79617 2.64185 2.76870 2.65595 2.76969 2.85034 2.66461 2.38115 2.67314 2.62723 2.63782 2.71071 2.69107 2.78404 2.06486 2.68214 2.06472 2.07054 2.08045 2.09036 2.68620 2.68422 2.76784 2.70693 2.69641 2.66395 2.66743 2.06437 2.06810 2.57956 2.07810 2.58976 2.07906 2.84201 2.07528 2.08562 2.08353 2.78347 2.06763 2.08218 2.09102 2.07909 2.09348 2.09265 2.07795 2.07839 2.09214 2.09139 1.83690 1.83415 2.06341 2.04636 2.05089 2.01735 1.92203 2.22299 2.13772 1.92881 2.23350 2.12043 2.08269 2.13584 2.06465 2.05015 2.10778 2.12525 2.03679 2.12094 2.12545 2.13854 2.07075 2.07387 1.87720 1.90381 1.90477 1.90134 1.90029 1.97403 2.07991 2.14150 2.06177 2.04736 2.16498 2.06781 2.00581 2.16989 2.10745 2.01688 2.16279 2.10337 2.10118 2.08713 2.09479 2.10647 2.07074 2.10588 2.22492 2.01291 2.04523 2.22576 2.03171 2.02571 2.13982 2.11681 2.02628 1.93309 1.89326 1.79130 1.94660 1.96077 1.93202 2.10624 2.14990 2.02704 2.14812 1.91697 2.21804 1.93758 1.92050 1.82503 1.92531 1.93535 1.91786 1.94559 1.94297 1.83028 1.91349 1.91446 1.91543 1.83299 1.94447 1.93977 1.91462 1.91502 1.91536 -0.13066 3.04276 0.20630 2.26596 -1.85264 0.12739 -3.04631 -0.20498 -2.26624 1.85685 -2.25389 0.97288 -1.10075 1.03566 3.09443 -3.10801 0.04117 -1.09359 1.04906 3.11923 3.07419 -0.04912 -3.10431 1.10729 -1.03468 -1.53802 0.60377 2.64893 -0.06605 3.08685 0.00186 -3.11005 3.11347 0.00156 3.11243 -0.02556 0.00627 -3.13172 -3.11213 0.02932 -0.00580 3.13564 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00053 0.00051 -0.00003 0.00000 0.00001 0.00002 0.00015 -0.00011 -0.00001 0.00014 -0.00010 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00028 -0.00002 -0.00006 -0.00006 -0.00004 -0.00009 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00003 0.00003 -0.00006 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00418 0.00316 -0.00659 -0.00652 -0.00668 -0.00403 -0.00301 0.00654 0.00643 0.00660 0.00022 0.00025 0.00008 0.00008 0.00008 -0.00009 -0.00008 0.00010 0.00010 0.00010 0.00037 0.00043 -0.00033 -0.00034 -0.00035 -0.00007 -0.00006 -0.00006 0.00002 0.00009 -0.00009 -0.00102 0.00087 -0.00007 0.00102 0.00086 -0.00012 -0.00028 -0.00096 -0.00091 0.00015 0.00021 0.00020 0.00037 0.00015 0.00031 -0.00012 0.00000 -0.00007 0.00005 0.00102 0.00087 0.00097 0.00082 -0.00006 -0.00017 -0.00012 -0.00023 0.00002 -0.00003 0.00004 0.00000 -0.00001 -0.00004 -0.00004 -0.00006 -0.00014 -0.00013 -0.00011 -0.00011 0.00005 0.00004 0.00003 0.00001 0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00005 -0.00003 0.00001 0.00004 -0.00005 0.00006 0.00011 0.00021 -0.00002 0.00001 -0.00002 0.00000 0.00046 0.00045 0.00046 0.00036 0.00034 0.00035 -0.00006 0.00002 -0.00008 -0.00001 2.68276 2.80686 2.67602 2.81347 2.63268 2.79616 2.64186 2.76870 2.65593 2.76968 2.85033 2.66463 2.38113 2.67308 2.62725 2.63783 2.71071 2.69106 2.78403 2.06486 2.68213 2.06472 2.07054 2.08061 2.09021 2.68620 2.68422 2.76782 2.70693 2.69639 2.66395 2.66742 2.06437 2.06810 2.57955 2.07810 2.58975 2.07905 2.84199 2.07528 2.08561 2.08355 2.78347 2.06763 2.08219 2.09102 2.07909 2.09348 2.09265 2.07795 2.07839 2.09214 2.09139 1.83743 1.83466 2.06337 2.04636 2.05090 2.01737 1.92218 2.22288 2.13771 1.92895 2.23339 2.12042 2.08267 2.13584 2.06467 2.05018 2.10775 2.12526 2.03682 2.12092 2.12545 2.13853 2.07076 2.07387 1.87748 1.90379 1.90471 1.90127 1.90025 1.97394 2.07990 2.14155 2.06174 2.04737 2.16496 2.06782 2.00581 2.16990 2.10745 2.01688 2.16279 2.10337 2.10118 2.08715 2.09477 2.10648 2.07074 2.10588 2.22494 2.01291 2.04522 2.22580 2.03167 2.02571 2.13985 2.11684 2.02622 1.93307 1.89328 1.79131 1.94661 1.96077 1.93201 2.10626 2.14992 2.02701 2.14814 1.91695 2.21804 1.93758 1.92050 1.82504 1.92531 1.93535 1.91785 1.94558 1.94297 1.83028 1.91350 1.91446 1.91543 1.83298 1.94449 1.93976 1.91463 1.91501 1.91536 -0.12648 3.04592 0.19970 2.25944 -1.85932 0.12336 -3.04933 -0.19845 -2.25981 1.86345 -2.25367 0.97313 -1.10067 1.03574 3.09451 -3.10810 0.04110 -1.09350 1.04916 3.11933 3.07456 -0.04869 -3.10464 1.10695 -1.03503 -1.53808 0.60371 2.64887 -0.06604 3.08694 0.00177 -3.11107 3.11434 0.00150 3.11345 -0.02470 0.00615 -3.13200 -3.11309 0.02841 -0.00565 3.13585 -0.00932 3.12880 3.13258 -0.01249 0.00535 3.13886 -3.13653 -0.00303 -0.04715 3.11126 3.09475 -0.03002 0.00220 -3.13129 -3.13930 0.01040 0.00833 3.13572 -3.13575 -0.00837 0.00155 3.12882 -3.13766 -0.01040 0.00358 -3.14065 -3.14048 -0.00152 0.07677 -3.07213 3.13806 -0.01084 -0.04778 3.07615 -3.10324 0.02069 3.12999 0.00267 -0.00358 -3.13090 3.10611 -0.02087 -0.01628 3.13993 3.13829 -0.02923 -0.02039 3.09528 3.13794 -0.00174 -0.00102 -3.14070 1.91750 -0.19301 -2.37389 -1.19943 2.97325 0.79237 3.12812 -0.00152 -0.01526 3.13829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.014857 0.001702 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.828169e-07 Optimization completed on the basis of negligible forces. -- 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 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 12 12 13 14 14 15 15 15 16 16 17 18 19 20 21 21 22 22 23 23 24 24 25 25 27 27 27 28 28 28 29 29 29 8 14 9 14 16 27 17 28 18 29 24 26 26 9 11 12 11 13 21 30 13 31 32 33 34 19 20 22 17 18 19 20 35 36 23 37 25 38 24 39 40 41 26 42 43 44 45 46 47 48 49 50 51 1.4197 1.4853 1.4161 1.4888 1.3932 1.4797 1.398 1.4651 1.4055 1.4657 1.5083 1.4101 1.2601 1.4146 1.3903 1.3959 1.4344 1.4241 1.4732 1.0927 1.4193 1.0926 1.0957 1.1009 1.1062 1.4215 1.4204 1.4647 1.4324 1.4269 1.4097 1.4115 1.0924 1.0944 1.365 1.0997 1.3704 1.1002 1.5039 1.0982 1.1037 1.1026 1.4729 1.0941 1.1018 1.1065 1.1002 1.1078 1.1074 1.0996 1.0998 1.1071 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 8 9 16 17 18 24 1 1 9 2 2 8 11 11 13 8 8 10 9 9 13 10 10 12 1 1 1 2 2 33 19 19 20 3 3 17 4 4 16 5 5 16 15 15 17 15 15 18 10 10 23 15 15 25 21 21 24 6 6 6 23 23 40 22 22 26 6 6 7 3 3 3 43 43 44 4 4 4 46 46 47 5 5 5 49 49 50 1 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 14 14 27 28 29 26 9 11 11 8 12 12 13 21 21 10 30 30 13 31 31 12 32 32 2 33 34 33 34 34 20 22 22 17 18 18 16 19 19 16 20 20 17 35 35 18 36 36 23 37 37 25 38 38 24 39 39 23 40 41 40 41 41 26 42 42 7 25 25 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 105.2464 105.0889 118.2245 117.2476 117.5075 115.5858 110.1242 127.3678 122.4823 110.5128 127.9698 121.4918 119.3293 122.3748 118.2959 117.465 120.7668 121.7679 116.6997 121.5207 121.7796 122.5296 118.645 118.8238 107.5556 109.08 109.1351 108.9386 108.8786 113.1037 119.1699 122.6991 118.1309 117.305 124.0441 118.4767 114.9246 124.3258 120.7482 115.5589 123.9185 120.5143 120.3887 119.5835 120.0228 120.692 118.6447 120.6582 127.4788 115.3314 117.1832 127.5269 116.4082 116.0648 122.6029 121.284 116.0975 110.7581 108.4759 102.6337 111.5318 112.3438 110.6967 120.6788 123.1801 116.141 123.0781 109.8342 127.0841 111.0152 110.0367 104.5667 110.3121 110.8874 109.8851 111.4743 111.3237 104.8675 109.6349 109.6902 109.7462 105.0227 111.41 111.1409 109.6995 109.7227 109.7421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 14 14 9 9 9 27 27 16 16 16 28 28 17 17 17 29 29 18 18 18 26 26 26 24 24 1 1 11 11 1 1 9 9 2 2 8 8 13 13 21 21 11 11 21 21 11 11 13 13 9 9 31 31 20 20 22 22 19 19 22 22 19 19 20 20 3 3 18 18 3 3 17 17 4 4 16 16 5 5 16 16 10 10 37 37 15 15 38 38 21 21 21 39 39 39 22 22 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 8 8 14 14 14 9 9 14 14 14 16 16 27 27 27 17 17 28 28 28 18 18 29 29 29 24 24 24 26 26 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 21 21 21 21 13 13 13 13 19 19 19 19 20 20 20 20 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 24 24 26 26 26 9 11 2 33 34 8 12 1 33 34 17 18 43 44 45 16 19 46 47 48 16 20 49 50 51 23 40 41 7 25 2 12 2 12 10 30 10 30 13 31 13 31 8 30 8 30 12 32 12 32 23 37 23 37 10 32 10 32 17 35 17 35 18 36 18 36 25 38 25 38 4 19 4 19 5 20 5 20 15 35 15 35 15 36 15 36 24 39 24 39 26 42 26 42 6 40 41 6 40 41 6 7 6 -7.4861 174.3375 11.82 129.8301 -106.1486 7.2989 -174.5408 -11.7447 -129.8462 106.3897 -129.1385 55.7416 -63.0684 59.3387 177.298 -178.0756 2.3591 -62.6583 60.1066 178.7187 176.1381 -2.8145 -177.8639 63.4432 -59.283 -88.1219 34.5937 151.7723 -3.7846 176.8633 0.1068 -178.1925 178.3887 0.0894 178.3292 -1.4644 0.3591 -179.4345 -178.3119 1.6797 -0.3326 179.659 -0.5457 179.2457 179.4751 -0.7335 0.3135 179.8435 -179.7064 -0.1764 -2.76 178.2125 177.2606 -1.767 0.1297 -179.3995 -179.8619 0.6089 0.4765 179.6648 -179.6676 -0.4794 0.0898 179.2705 -179.7727 -0.5919 0.2129 -179.9383 -179.9298 -0.0811 4.3955 -176.0222 179.7959 -0.6218 -2.7389 176.2523 -177.8055 1.1856 179.3371 0.1524 -0.2042 -179.3889 177.9701 -1.1941 -0.9332 179.9026 179.8135 -1.6779 -1.1745 177.3341 179.7921 -0.1 -0.0571 -179.9492 109.8382 -11.0841 -136.04 -68.7426 170.3351 45.3792 179.2314 -0.0881 -0.8692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2311999999997 AuxInfo=1/0/N:28,29,27,23,21,13,22,12,25,24,11,19,20,14,10,15,9,8,17,18,26,16,7,4,5,3,6,2,1/E:(1,2)(12,13)(19,20)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:51OOOOOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;;s8s10;s9;s10s12;s1s2;;s3;s4s16;s5s16;s15s17;s15s18;s10;s15;s21;s6s23;s22;s6s7s25;s3;s4;s5;s11;s12;s13;s14;s14;s19;s20;s21;s22;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2687532 0.0412028 0.0392620 -18.77046 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82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.1884 1.5301 -1.2905 2.3279 -174.8538 -165.3443 -143.1386 -2.7309 -6.3553 2.4768 -13.7416 -4.2320 17.9736 -2.7309 -6.3553 2.4768 -276.6454 35.3334 15.2142 -13.2755 26.0176 -86.2225 61.9684 26.9651 -7.8999 70.0294 -30346.5110 -2109.2372 -2920.9009 -1479.3931 -853.2255 -900.6695 203.1690 -719.0095 175.3775 -4621.1736 -4629.8243 -784.8695 -192.9299 -210.0225 -390.1632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2311999999997 AuxInfo=1/0/N:28,29,27,23,21,13,22,12,25,24,11,19,20,14,10,15,9,8,17,18,26,16,7,4,5,3,6,2,1/E:(1,2)(12,13)(19,20)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:51OOOOOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;;s8s10;s9;s10s12;s1s2;;s3;s4s16;s5s16;s15s17;s15s18;s10;s15;s21;s6s23;s22;s6s7s25;s3;s4;s5;s11;s12;s13;s14;s14;s19;s20;s21;s22;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2578897 0.0422831 0.0415600 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= 295 295 297 297 297 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 15904 LenP2D= 47620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.10D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 293 294 295 295 295 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1375.83597317855 -1375.86274552435 -0.026772345797 -1376.09910584937 -0.236360325026 -1375.39541690818 0.703688941188 -1376.18514413562 -0.789727227437 -1376.24153822907 -0.056394093446 -1376.24631146833 -0.004773239265 -1376.24669192088 -0.000380452543 -1376.24673429138 -0.000042370506 -1376.24674192943 -0.000007638046 -1376.24687188407 -0.000129954644 -1376.24687736587 -0.000005481796 -1376.24687504567 0.000002320201 -1376.24687777810 -0.000002732437 -1376.24687785214 -0.000000074037 -1376.24687785336 -0.000000001220 -1376.24687785346 -0.000000000102 -1376.24687785349 -0.000000000028 -1376.24687785 18 1.371361971760e+03 -8.061380304515e+03 2.891527087446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. -4.67555177e-01 6.02003677e-01 -5.07705706e-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 46 47 48 49 50 51 8 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004783672 0.016089700 0.000011421 -0.012371337 -0.005061350 -0.010007500 0.001678396 -0.004388204 0.004077975 0.007916371 0.007892361 0.004651697 0.008985901 -0.000935998 -0.008844237 0.000656629 0.020889828 0.006558621 -0.003383507 -0.070390892 -0.013790153 -0.008860547 -0.015193468 -0.005411330 0.012147881 0.011202108 0.007554107 0.007392734 0.003255706 0.008982041 0.004219078 -0.001674104 0.001306235 -0.000908139 -0.008491763 0.001613365 -0.008062423 -0.009348105 -0.000187874 -0.002744401 0.004914543 -0.004005143 -0.011974311 -0.010412956 0.003218882 -0.007769243 -0.008137166 0.009211334 0.001190216 -0.004460413 -0.008819414 -0.001452356 0.007563183 0.007821698 0.000888874 0.007361519 0.003586708 0.005306332 -0.002494752 -0.003277702 -0.018083406 -0.003829063 -0.006611345 0.024786737 -0.005542634 -0.012110634 0.011724824 0.002794197 0.005317590 0.002091786 0.000700836 0.012540763 -0.019421492 0.003194053 0.011227334 0.013534043 0.051781264 0.007558382 0.015371384 0.000418349 -0.002197401 0.012445679 0.007756332 -0.003216905 0.012364889 0.005676346 -0.003914679 0.002010898 0.003005329 0.002217288 -0.002878188 -0.002606542 -0.002112695 0.001285715 -0.002824177 0.002197761 -0.002832415 0.005085108 -0.005378650 -0.003771638 0.005404433 -0.004348516 -0.002854102 -0.000293762 0.004797855 -0.003045677 -0.004059698 -0.003262804 0.003000387 -0.005076452 0.003806293 -0.006426936 0.000052796 -0.001247727 -0.001866494 0.001399674 -0.003184519 -0.001136729 0.002342706 0.000047688 -0.004237186 -0.003907776 -0.000495360 0.001801416 0.000317887 -0.001044281 -0.000318225 0.001666435 -0.005285721 -0.005275466 0.007949878 -0.001251435 0.002014266 0.006638509 -0.006376422 -0.008534574 0.002615846 0.003608917 -0.002265360 -0.005217336 0.006871901 -0.003706156 0.001063763 0.007552149 -0.003390012 -0.005443807 -0.005750173 -0.007891480 -0.001060538 -0.004106608 -0.002136309 -0.008181730 -0.000098778 0.070390892 0.009952651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1376.28029522046 -1376.28037570026 -0.000080479793 -1376.28037790083 -0.000002200573 -1376.28064155749 -0.000263656657 -1376.28064366847 -0.000002110987 -1376.28064302434 0.000000644138 -1376.28064702793 -0.000004003592 -1376.28064736661 -0.000000338682 -1376.28064737427 -0.000000007661 -1376.28064737461 -0.000000000334 -1376.28064737471 -0.000000000106 -1376.28064737473 -0.000000000019 -1376.28064737 12 1.369852883597e+03 -8.048191924063e+03 2.885917367519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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57.404548 57.408137 57.397835 57.399726 57.390882 57.396569 57.401341 57.400209 57.397211 57.396594 57.380974 57.382650 105.845489 105.848258 105.838894 105.842547 105.842072 105.840469 105.840101 1.369852883597D+03 PT16824.500S Thu Feb 1 04:49:06 2018 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13235 0.85931 0.95057 0.89728 1.16162 1.12834 1.14300 0.32782 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13242 0.85925 0.95408 0.90947 1.15969 1.13090 1.11483 0.33772 0.35154 0.31764 1.13242 0.85925 0.95473 0.90948 1.17914 1.01124 1.21367 0.37421 0.21423 0.41013 1.13231 0.85942 0.94314 0.90332 1.07770 1.26024 1.09321 0.29359 0.40205 0.28873 1.13234 0.85933 0.94809 0.90140 1.20386 1.12849 1.09390 0.37989 0.32325 0.26611 1.13232 0.85938 0.94232 0.90741 1.19274 1.11914 1.12045 0.39920 0.30453 0.30969 1.13245 0.85922 0.95380 0.90651 1.03197 1.21471 1.15080 0.25316 0.43136 0.33983 1.13252 0.85918 0.97337 0.85747 1.22811 1.04178 1.10860 0.42295 0.28805 0.36044 1.17439 0.81389 0.77167 0.31733 0.86941 0.77019 0.92271 0.06762 0.04888 0.04251 1.17439 0.81394 0.77303 0.32188 0.79212 0.92128 0.84714 0.09316 0.00229 0.09693 1.17437 0.81399 0.75691 0.41123 0.84815 0.87701 0.87546 0.03139 -0.27522 -0.08263 1.17428 0.81403 0.74271 0.57482 0.84718 0.89878 0.89663 0.18939 0.17466 0.20356 1.17432 0.81413 0.74610 0.54572 0.85336 0.88044 0.90227 0.14492 0.09833 0.17955 1.17438 0.81407 0.75059 0.56180 0.84206 0.90344 0.86322 0.20058 0.18829 0.11718 1.17462 0.81399 0.77732 0.61970 0.94999 0.78952 0.75278 0.16167 0.07193 0.09283 1.17433 0.81386 0.75331 0.43588 0.88347 0.86373 0.86418 -0.08011 -0.15257 -0.17754 1.17434 0.81393 0.76077 0.36213 0.77949 0.87465 0.90360 0.01430 0.14648 0.11883 1.17442 0.81386 0.77015 0.33724 0.90717 0.78527 0.84849 0.03077 0.07074 0.02833 1.17441 0.81389 0.76855 0.32342 0.87252 0.87341 0.79915 0.02304 0.01604 0.05498 1.17425 0.81398 0.73867 0.58089 0.88748 0.87513 0.89166 0.19133 0.20076 0.21337 1.17428 0.81398 0.74107 0.58474 0.88121 0.88542 0.87945 0.20287 0.22689 0.19721 1.17444 0.81395 0.76075 0.52370 0.82934 0.90613 0.86148 0.13165 0.20455 0.10894 1.17444 0.81388 0.76089 0.55270 0.87517 0.85349 0.86138 0.05552 0.19332 0.15322 1.17439 0.81410 0.75066 0.49088 0.82909 0.89971 0.86923 0.13948 0.11758 0.08336 1.17442 0.81409 0.74482 0.67487 0.71725 0.91658 0.95483 0.05516 0.15384 0.19280 1.17433 0.81402 0.74773 0.55998 0.86990 0.86984 0.88883 0.09473 0.18192 0.15643 1.17463 0.81390 0.80291 0.24292 0.85930 0.81891 0.76732 0.07416 0.10863 0.09440 1.17438 0.81431 0.74931 0.69014 0.95032 0.93722 0.73819 0.20029 0.17098 0.09129 1.17435 0.81430 0.74840 0.68914 0.90490 0.93731 0.79330 0.17079 0.19681 0.10873 1.17435 0.81430 0.74851 0.68897 0.96325 0.78090 0.88932 0.20680 0.10141 0.16593 0.51193 0.23818 0.51099 0.23718 0.51479 0.24618 0.51454 0.24357 0.51411 0.25158 0.51621 0.23576 0.51413 0.23720 0.51371 0.24281 0.51128 0.22601 0.51700 0.25671 0.50899 0.25782 0.51370 0.26718 0.51293 0.24421 0.50906 0.23396 0.51259 0.27236 0.51413 0.25274 0.51178 0.26841 0.51143 0.26452 0.51269 0.23877 0.51288 0.24214 0.51182 0.26476 0.51122 0.25896 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O 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 C C C H H H H H H H H H H H H H H H H H H H H H H -0.267532 -0.258491 -0.253703 -0.236670 -0.287166 -0.273805 -0.272467 0.201393 0.163827 0.569342 -0.516045 -0.339154 -0.415627 -0.204356 0.621464 0.051484 0.233561 0.280567 -0.567505 -0.587110 -0.314931 -0.293991 -0.168481 -0.398656 -0.357705 0.242912 -0.516437 -0.538033 -0.533748 0.249888 0.251828 0.239029 0.241893 0.234303 0.248035 0.248663 0.243481 0.262712 0.226294 0.233187 0.219126 0.242858 0.256978 0.215055 0.233130 0.219804 0.224051 0.248536 0.244976 0.223417 0.229819 0.00000 -1.16976968e-01 5.65480074e-01 -7.52711969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2973 1.4373 -1.9132 2.4113 -166.2089 -157.5944 -149.8630 -10.3230 -10.2337 7.2261 -8.3201 0.2944 8.0257 -10.3230 -10.2337 7.2261 -189.4921 22.1947 20.5498 -3.2192 48.0736 -150.6348 65.3469 8.3558 -16.7518 55.8083 -27716.2934 -2433.0041 -2787.8089 -1793.3984 -766.2683 -769.7032 72.0318 -415.3664 111.1671 -4457.2587 -4604.3057 -721.2012 -113.3453 15.0763 -227.6565 0 -1376.2806474 4.612E-9 5.653E-6 -6.1858189,0.2188756,5.9669434,-7.6749242,-7.6085142,5.3724076 C01 [X(C22H22O7)] -0.116977 0.5654801 -0.752712 @ 0.000013865 0.000013987 -0.000014539 0.000009787 0.000012303 -0.000021450 -0.000000092 0.000003398 0.000003389 -0.000001620 0.000000332 0.000003462 0.000004324 -0.000008613 0.000015295 -0.000004276 0.000002937 0.000003198 0.000006394 0.000005101 0.000003516 -0.000005938 -0.000001114 0.000011514 -0.000006025 -0.000004121 -0.000000759 0.000002130 -0.000002059 0.000001921 0.000000017 -0.000009995 -0.000006722 0.000006594 -0.000001213 0.000005467 -0.000003182 0.000001869 -0.000008800 -0.000012069 -0.000006620 0.000014322 -0.000010277 -0.000002300 0.000007344 -0.000002723 -0.000000858 -0.000008274 -0.000001945 -0.000000459 0.000009607 -0.000003784 0.000011328 -0.000007164 0.000003249 -0.000002093 -0.000000932 0.000004931 0.000000039 0.000000336 0.000001820 0.000001597 -0.000005187 0.000001609 0.000005699 0.000000173 -0.000004467 -0.000004906 -0.000009844 -0.000000955 -0.000006451 -0.000003539 0.000001818 -0.000011479 -0.000003588 -0.000002361 -0.000006592 -0.000017032 0.000000209 0.000001880 0.000008124 -0.000002015 -0.000002512 0.000005337 -0.000002279 0.000011435 -0.000007622 -0.000001821 -0.000001056 0.000000585 0.000000744 0.000000365 -0.000003705 0.000001895 -0.000001040 -0.000003007 -0.000003675 -0.000006997 0.000003453 0.000001958 -0.000003243 0.000002158 0.000003157 0.000001138 0.000002454 0.000001531 0.000002672 0.000001223 0.000001547 -0.000000311 -0.000003183 0.000003068 0.000001877 -0.000002043 0.000002722 -0.000003897 0.000002484 0.000000005 -0.000001813 -0.000001991 -0.000001729 -0.000006176 0.000001326 -0.000004493 -0.000001374 0.000001466 -0.000000056 0.000004889 0.000001793 -0.000000230 0.000005136 0.000004943 0.000000128 0.000004495 0.000004859 -0.000001389 -0.000001660 0.000002274 -0.000000604 -0.000002092 0.000004196 -0.000001474 -0.000001716 0.000005308 0.000001492 0.000005167 -0.000000775 0.000000560 0.000003263 -0.000000467 0.000003923 0.000001853 -0.000000901 376.2311999999997 AuxInfo=1/0/N:28,29,27,23,21,13,22,12,25,24,11,19,20,14,10,15,9,8,17,18,26,16,7,4,5,3,6,2,1/E:(1,2)(12,13)(19,20)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:51OOOOOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;;s8s10;s9;s10s12;s1s2;;s3;s4s16;s5s16;s15s17;s15s18;s10;s15;s21;s6s23;s22;s6s7s25;s3;s4;s5;s11;s12;s13;s14;s14;s19;s20;s21;s22;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000245686 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H22O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2311999999997 0 1 AuxInfo=1/0/N:28,29,27,23,21,13,22,12,25,24,11,19,20,14,10,15,9,8,17,18,26,16,7,4,5,3,6,2,1/E:(1,2)(12,13)(19,20)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:51OOOOOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;;s8s10;s9;s10s12;s1s2;;s3;s4s16;s5s16;s15s17;s15s18;s10;s15;s21;s6s23;s22;s6s7s25;s3;s4;s5;s11;s12;s13;s14;s14;s19;s20;s21;s22;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6573.inp" -scrdir="/scratch/" chk=000245686-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245686 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 16 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000280 0.000070 0.065505 0.024319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.361150e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2416.1410604345 334 784 334 105 105 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 51 51 51 1.00e+00 60 F C22H22O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2311999999997 AuxInfo=1/0/N:28,29,27,23,21,13,22,12,25,24,11,19,20,14,10,15,9,8,17,18,26,16,7,4,5,3,6,2,1/E:(1,2)(12,13)(19,20)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:51OOOOOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;;s8s10;s9;s10s12;s1s2;;s3;s4s16;s5s16;s15s17;s15s18;s10;s15;s21;s6s23;s22;s6s7s25;s3;s4;s5;s11;s12;s13;s14;s14;s19;s20;s21;s22;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2578897 0.0422831 0.0415600 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= 23871 NPrTT= 122940 LenC2= 15904 LenP2D= 47620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.10D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 294 295 295 296 296 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1375.89261451026 -1375.86100998856 0.031604521699 -1376.10590876466 -0.244898776105 -1375.41952388844 0.686384876224 -1376.22180561116 -0.802281722714 -1376.27199345423 -0.050187843071 -1376.28010647826 -0.008113024037 -1376.28046844026 -0.000361961997 -1376.28052490393 -0.000056463673 -1376.28053742922 -0.000012525285 -1376.28054993584 -0.000012506620 -1376.28055476017 -0.000004824329 -1376.28055140946 0.000003350706 -1376.28055558215 -0.000004172691 -1376.28055571973 -0.000000137576 -1376.28055572226 -0.000000002534 -1376.28055572249 -0.000000000230 -1376.28055572248 0.000000000010 -1376.28055572250 -0.000000000013 -1376.28055572 19 1.369853269113e+03 -8.048192695770e+03 2.885917810500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523248 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= 530000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 1.33D+03 2.56D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 5.00D+02 4.56D+00. 153 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 1.55D+00 1.13D-01. 153 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 1.02D-03 2.56D-03. 112 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 1.44D-07 3.08D-05. 13 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 1.71D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 3.91D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.41D-14 Solved reduced A of dimension 740 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.512 9.154 264.707 -12.563 21.708 254.322 757.487 13.118 536.655 -53.919 81.205 500.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6670.700S Thu Feb 1 05:17:13 2018 -18.81618 -18.81431 -18.80238 -18.79434 -18.79186 -18.78059 -18.74422 -10.02166 -10.01470 -9.97465 -9.97423 -9.97347 -9.97150 -9.96655 -9.95886 -9.95194 -9.94965 -9.93538 -9.92610 -9.92338 -9.92171 -9.91918 -9.91695 -9.91278 -9.91212 -9.91018 -9.90998 -9.90880 -9.90425 -1.03304 -0.98672 -0.98236 -0.97359 -0.94986 -0.94949 -0.91145 -0.79407 -0.78744 -0.73655 -0.72998 -0.69965 -0.69473 -0.69270 -0.68345 -0.65028 -0.64553 -0.64204 -0.62524 -0.60961 -0.57904 -0.57063 -0.55926 -0.54437 -0.53028 -0.50872 -0.49240 -0.48202 -0.47573 -0.46949 -0.46349 -0.46298 -0.45793 -0.45257 -0.44503 -0.43639 -0.42387 -0.41646 -0.41447 -0.41031 -0.40522 -0.40161 -0.39834 -0.39560 -0.39270 -0.38489 -0.37438 -0.37176 -0.36789 -0.36334 -0.36073 -0.35392 -0.35017 -0.34872 -0.34198 -0.32768 -0.32577 -0.31915 -0.31362 -0.31221 -0.30618 -0.30384 -0.30087 -0.29454 -0.29003 -0.28694 -0.27409 -0.24727 -0.24280 -0.23599 -0.23062 -0.21997 -0.21364 -0.19975 -0.18339 -0.18170 -0.09421 -0.07079 -0.03893 -0.02631 -0.01597 0.00985 0.01607 0.02408 0.04212 0.04598 0.04833 0.06247 0.06590 0.07966 0.08165 0.08562 0.09570 0.09803 0.10187 0.10343 0.10867 0.11017 0.11205 0.12018 0.13115 0.13236 0.13683 0.14859 0.15046 0.15765 0.15974 0.16242 0.16718 0.16885 0.17445 0.17592 0.17777 0.18096 0.18730 0.18959 0.19244 0.19392 0.20221 0.21204 0.21853 0.22149 0.22305 0.22838 0.23048 0.23709 0.24031 0.24228 0.24745 0.24977 0.25316 0.25851 0.26362 0.26573 0.27287 0.27510 0.27746 0.28013 0.28702 0.28901 0.29466 0.29879 0.30233 0.30656 0.31280 0.31509 0.31540 0.31986 0.32192 0.32557 0.33233 0.33490 0.34135 0.34706 0.35266 0.35602 0.35921 0.36772 0.36890 0.37802 0.38042 0.38441 0.39238 0.39463 0.39836 0.40131 0.40691 0.40908 0.41560 0.41976 0.42490 0.43089 0.43262 0.44211 0.44593 0.45591 0.45785 0.46157 0.46611 0.46904 0.47845 0.49009 0.49749 0.50571 0.51708 0.52678 0.52990 0.54162 0.54652 0.55903 0.56135 0.57679 0.58885 0.59580 0.60944 0.61625 0.61650 0.64022 0.64916 0.66870 0.68824 0.70459 0.71886 0.73263 0.73759 0.74214 0.74660 0.75308 0.75723 0.76788 0.77445 0.78997 0.79851 0.80394 0.81005 0.81729 0.81895 0.83050 0.83797 0.84521 0.85150 0.86382 0.86589 0.88026 0.90481 0.91389 0.93045 0.93543 0.94929 0.94994 0.95762 0.96667 0.97950 0.98587 0.99764 1.02954 1.03256 1.03510 1.03757 1.04445 1.04980 1.06040 1.06432 1.07448 1.07683 1.09138 1.09661 1.11413 1.12114 1.12503 1.13502 1.14215 1.14844 1.17434 1.17533 1.19683 1.20254 1.21831 1.22653 1.25183 1.26452 1.27450 1.31041 1.33764 1.34671 1.40967 1.42373 1.43328 1.46198 1.69116 1.73696 1.74588 1.74969 1.75622 1.77542 1.82635 22.25213 22.27692 22.43839 22.44882 22.47976 22.50547 22.51496 22.52185 22.53203 22.53397 22.55920 22.58855 22.59544 22.62712 22.64478 22.68855 22.70896 22.72621 22.73721 22.74260 22.77363 22.79824 41.52379 41.52637 41.53746 41.54173 41.55705 41.56828 41.57211 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O 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 C C C H H H H H H H H H H H H H H H H H H H H H H -0.267576 -0.258569 -0.253827 -0.236709 -0.287127 -0.273809 -0.272490 0.201421 0.163926 0.569268 -0.516092 -0.339194 -0.415597 -0.204253 0.621551 0.051968 0.233566 0.280241 -0.567490 -0.586938 -0.314922 -0.294134 -0.168434 -0.398723 -0.357666 0.242942 -0.516456 -0.538091 -0.533809 0.249919 0.251844 0.239020 0.241867 0.234294 0.247976 0.248601 0.243468 0.262695 0.226283 0.233197 0.219146 0.242871 0.257005 0.215035 0.233128 0.219829 0.224078 0.248531 0.245018 0.223411 0.229804 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 27 28 29 O 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 C C C -0.267576 -0.258569 -0.253827 -0.236709 -0.287127 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