Gaussian 09 GINC-KIMIK2079 CBGUSER 000286336 EM64L-G09RevD.01 27-Mar-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 372.2424999999997 0 1 AuxInfo=1/0/N:28,29,26,27,18,19,24,25,12,13,16,17,9,10,14,15,7,8,22,23,20,21,11,2,5,6,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1/rA:53OO1OOOOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s2s7s8;s7;s8;s12;s13;s14;s15;s14;s15;s3s16;s4s17;s5s20;s6s21;s18s22;s19s23;s3;s4;s5;s6;s9;s9;s10;s10;s12;s13;s16;s17;s18;s19;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3541.inp" -scrdir="/scratch/" chk=000286336.chk nprocshared=4 mem=3GB #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 000286336 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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 R54 R55 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 9 10 11 20 26 21 27 22 28 23 29 9 11 12 10 11 13 30 31 32 33 14 34 15 35 16 18 17 19 20 36 21 37 24 38 25 39 22 23 24 25 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1.4371 1.4371 1.2176 1.3872 1.4552 1.3872 1.4552 1.3895 1.4556 1.3895 1.4556 1.5016 1.4962 1.3422 1.5015 1.4962 1.3422 1.107 1.1099 1.1099 1.1071 1.4741 1.1017 1.4741 1.1017 1.4023 1.4038 1.4023 1.4038 1.399 1.0907 1.399 1.0907 1.3963 1.0895 1.3963 1.0895 1.414 1.414 1.3998 1.3998 1.09 1.09 1.0953 1.096 1.0934 1.0934 1.096 1.0953 1.0959 1.0933 1.0951 1.0933 1.0959 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 A90 A91 A92 9 20 21 22 23 9 9 11 10 10 11 1 1 1 7 7 30 1 1 1 8 8 32 2 2 7 7 7 14 8 8 15 12 12 16 13 13 17 14 14 20 15 15 21 14 14 24 15 15 25 3 3 16 4 4 17 5 5 20 6 6 21 18 18 22 19 19 23 3 3 3 42 42 43 4 4 4 45 45 46 5 5 5 48 48 49 6 6 6 51 51 52 1 3 4 5 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 10 26 27 28 29 11 12 12 11 13 13 7 30 31 30 31 31 8 32 33 32 33 33 7 8 8 14 34 34 15 35 35 16 18 18 17 19 19 20 36 36 21 37 37 24 38 38 25 39 39 16 22 22 17 23 23 20 24 24 21 25 25 22 40 40 23 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 113.9027 114.3291 114.3304 113.7373 113.7363 117.8352 123.1253 119.0374 117.8502 123.1138 119.0339 112.0199 109.511 101.5864 111.0799 112.6039 109.6382 112.0402 101.5837 109.5032 112.5963 111.0781 109.6376 120.8905 120.8887 118.2156 124.8548 120.4362 114.7089 124.8526 120.4375 114.7098 119.9203 119.6291 120.4458 119.9204 119.6289 120.4459 119.3441 121.2654 119.3888 119.3441 121.2658 119.3884 120.2952 119.9698 119.7335 120.2951 119.9698 119.7337 116.3634 123.3046 120.1672 116.3621 123.3061 120.1669 122.8666 116.9024 120.0846 122.8657 116.9031 120.0849 119.6457 121.166 119.1882 119.6457 121.166 119.1881 102.1065 111.0061 108.9563 111.7385 111.3174 111.3369 108.9557 111.0067 102.1063 111.3366 111.3177 111.7385 110.7149 109.1902 102.1664 111.3041 111.7419 111.3532 109.1908 110.7143 102.1663 111.3042 111.3531 111.7418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 26 26 20 20 20 27 27 21 21 21 28 28 22 22 22 29 29 23 23 23 11 11 11 12 12 12 9 9 12 12 9 9 11 11 11 11 11 13 13 13 10 10 13 13 10 10 11 11 7 7 34 34 8 8 35 35 12 12 18 18 12 12 16 16 13 13 19 19 13 13 17 17 14 14 36 36 15 15 37 37 14 14 38 38 15 15 39 39 3 3 16 16 4 4 17 17 5 5 20 20 6 6 21 21 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 10 10 10 20 20 26 26 26 21 21 27 27 27 22 22 28 28 28 23 23 29 29 29 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 7 30 31 8 32 33 16 22 42 43 44 17 23 45 46 47 20 24 48 49 50 21 25 51 52 53 1 30 31 1 30 31 2 8 2 8 14 34 14 34 1 32 33 1 32 33 2 7 2 7 15 35 15 35 16 18 16 18 17 19 17 19 20 36 20 36 24 38 24 38 21 37 21 37 25 39 25 39 3 22 3 22 4 23 4 23 22 40 22 40 23 41 23 41 5 24 5 24 6 25 6 25 18 40 18 40 19 41 19 41 58.8828 -64.8216 179.2901 -58.8009 -179.2073 64.9097 122.1651 -62.5047 172.1758 52.9583 -69.9975 -122.1769 62.4934 70.002 -52.9535 -172.1713 -66.7616 117.64 54.9134 -67.968 174.0344 66.7705 -117.6304 67.963 -54.9185 -174.0393 -26.7725 96.0474 -140.5419 153.7563 -83.4238 39.9869 178.5899 -2.2313 -1.9166 177.2621 -0.7275 179.1153 179.8074 -0.3499 26.6142 140.3883 -96.2088 -153.9181 -40.144 83.2589 -178.5083 2.313 2.0016 -177.1771 0.7271 -179.1198 -179.8111 0.3419 -75.344 105.4487 104.8053 -74.402 75.3498 -105.4416 -104.7955 74.4131 -178.6068 0.9128 0.5939 -179.8866 178.1467 -1.4108 -1.0563 179.3862 178.6086 -0.9096 -0.5935 179.8883 -178.1478 1.4094 1.0566 -179.3862 176.101 0.6149 -3.4277 -178.9138 -176.1015 -0.6158 3.4259 178.9115 0.2908 -179.5588 179.8493 -0.0002 -0.2912 179.5583 -179.8494 0.0001 7.9996 -176.537 -176.8404 -1.377 -7.9988 176.5372 176.8418 1.3777 176.644 -3.5035 0.9163 -179.2311 -176.6446 3.5029 -0.9164 179.2311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 318 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 17291 LenP2D= 52595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.95D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00723 0.00791 0.00886 0.00936 0.00958 0.00962 0.01229 0.01311 0.01383 0.01443 0.01615 0.01791 0.01855 0.01868 0.01917 0.01923 0.01971 0.01992 0.02013 0.02017 0.02049 0.02065 0.02082 0.02090 0.02105 0.02107 0.02114 0.02117 0.02134 0.02141 0.02176 0.02319 0.03384 0.03517 0.03860 0.04040 0.04707 0.05355 0.06283 0.07400 0.07543 0.10031 0.10034 0.10064 0.10067 0.10588 0.10595 0.10679 0.10706 0.11336 0.11589 0.11845 0.12740 0.14442 0.15454 0.15847 0.15975 0.15994 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16016 0.16039 0.16048 0.16076 0.16158 0.16357 0.17031 0.18709 0.21101 0.21265 0.21845 0.22377 0.22522 0.23139 0.23267 0.23549 0.23628 0.24469 0.24612 0.24966 0.24974 0.24975 0.24988 0.24998 0.25148 0.25377 0.25916 0.29026 0.30701 0.32438 0.32476 0.32623 0.32640 0.32822 0.32911 0.33149 0.33396 0.33480 0.33741 0.33831 0.34031 0.34109 0.34139 0.34202 0.34228 0.34229 0.34290 0.34316 0.34349 0.34425 0.34426 0.34573 0.34767 0.34808 0.34813 0.34873 0.34884 0.34930 0.35114 0.37526 0.37575 0.37963 0.38029 0.38289 0.39391 0.40372 0.40859 0.42542 0.42829 0.43465 0.44291 0.45011 0.45370 0.45757 0.45920 0.46151 0.46263 0.46989 0.47693 0.47717 0.48300 0.48853 0.48916 0.58492 0.58976 0.85849 RFO step: Lambda=-6.62358959D-08. 1 2 0.00157037 0.00000094 0.00000053 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 A88 A89 A90 A91 A92 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 2.77295 2.77305 2.41610 2.67666 2.80212 2.67667 2.80211 2.66067 2.80475 2.66069 2.80480 2.87262 2.84011 2.60103 2.87254 2.84006 2.60098 2.10943 2.08378 2.08375 2.10941 2.76696 2.08033 2.76696 2.08033 2.69731 2.70119 2.69726 2.70116 2.65724 2.06486 2.65724 2.06492 2.65567 2.07066 2.65567 2.07066 2.69813 2.69816 2.67169 2.67172 2.06798 2.06797 2.07954 2.08850 2.09066 2.09066 2.08850 2.07954 2.08599 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1.98641 2.01663 2.27962 1.98661 2.01684 2.17621 2.05554 2.05077 2.17589 2.05577 2.05085 2.11715 2.12626 2.03800 2.11713 2.12611 2.03816 2.11827 2.07639 2.08821 2.11821 2.07642 2.08823 2.05859 2.12649 2.09786 2.05860 2.12652 2.09782 2.14475 2.05989 2.07677 2.14481 2.05983 2.07678 2.10250 2.11957 2.06107 2.10250 2.11959 2.06105 1.83978 1.93944 1.92044 1.92896 1.91886 1.91526 1.92045 1.93945 1.83979 1.91525 1.91887 1.92894 1.93986 1.91453 1.83643 1.91750 1.93466 1.91948 1.91451 1.93980 1.83642 1.91749 1.91950 1.93473 1.09760 -1.05529 -3.08283 -1.09911 3.08142 1.05381 2.01872 -1.14696 3.11075 1.02061 -1.10429 -2.01869 1.14699 1.10437 -1.02053 -3.11066 -1.03907 2.16722 0.97790 -1.14609 3.07308 1.03787 -2.16830 1.14637 -0.97756 -3.07279 -0.46964 1.66046 -2.50914 2.63312 -1.51997 0.59362 3.05212 -0.12420 -0.05389 3.05297 0.08136 -3.04310 -3.09882 0.05991 0.47256 2.51197 -1.65742 -2.62972 -0.59030 1.52349 -3.05365 0.12267 0.05191 -3.05495 -0.08204 3.04237 3.09862 -0.06015 0.33550 -2.84658 -2.82347 0.27764 -0.33827 2.84395 2.82074 -0.28023 3.13348 0.05790 0.03227 -3.04331 3.11775 0.00362 -0.06137 3.10768 -3.13336 -0.05804 -0.03229 3.04302 -3.11757 -0.00362 0.06169 -3.10754 -3.13056 0.03471 -0.05179 3.11348 3.13023 -0.03504 0.05172 -3.11355 0.02302 -3.10766 3.13697 0.00629 -0.02329 3.10739 -3.13706 -0.00638 0.01619 3.09250 3.13316 -0.07372 -0.01570 -3.09212 -3.13268 0.07409 3.12467 -0.02748 0.04518 -3.10697 -3.12485 0.02729 -0.04525 3.10689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000012 0.006223 0.001570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.147651e-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 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 9 10 11 20 26 21 27 22 28 23 29 9 11 12 10 11 13 30 31 32 33 14 34 15 35 16 18 17 19 20 36 21 37 24 38 25 39 22 23 24 25 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1.4674 1.4674 1.2785 1.4164 1.4828 1.4164 1.4828 1.408 1.4842 1.408 1.4842 1.5201 1.5029 1.3764 1.5201 1.5029 1.3764 1.1163 1.1027 1.1027 1.1163 1.4642 1.1009 1.4642 1.1009 1.4274 1.4294 1.4273 1.4294 1.4061 1.0927 1.4062 1.0927 1.4053 1.0957 1.4053 1.0957 1.4278 1.4278 1.4138 1.4138 1.0943 1.0943 1.1004 1.1052 1.1063 1.1063 1.1052 1.1004 1.1039 1.1059 1.1002 1.1059 1.1039 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A88 A89 A90 A91 A92 9 20 21 22 23 9 9 11 10 10 11 1 1 1 7 7 30 1 1 1 8 8 32 2 2 7 7 7 14 8 8 15 12 12 16 13 13 17 14 14 20 15 15 21 14 14 24 15 15 25 3 3 16 4 4 17 5 5 20 6 6 21 18 18 22 19 19 23 3 3 3 42 42 43 4 4 4 45 45 46 5 5 5 48 48 49 6 6 6 51 51 52 1 3 4 5 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 10 26 27 28 29 11 12 12 11 13 13 7 30 31 30 31 31 8 32 33 32 33 33 7 8 8 14 34 34 15 35 35 16 18 18 17 19 19 20 36 36 21 37 37 24 38 38 25 39 39 16 22 22 17 23 23 20 24 24 21 25 25 22 40 40 23 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.2883 114.3344 114.3296 115.6528 115.6521 117.7085 125.2777 116.9788 117.6972 125.2759 116.9911 111.2396 109.1473 105.1658 111.4222 111.1966 108.4388 111.2133 105.1727 109.1494 111.2002 111.436 108.4387 121.0347 121.0351 117.8995 130.6381 113.8164 115.5389 130.6124 113.8291 115.5519 124.6875 117.7726 117.5015 124.6683 117.7872 117.5058 121.3042 121.8233 116.7711 121.3027 121.8147 116.7805 121.3673 118.9704 119.6437 121.364 118.9721 119.6452 117.9552 121.832 120.1983 117.956 121.8328 120.1969 122.8875 118.0214 118.9902 122.8921 118.0166 118.99 120.4645 121.4445 118.0882 120.4649 121.4454 118.0869 105.4135 111.1227 110.0345 110.5205 109.9426 109.7329 110.0352 111.1217 105.4137 109.7328 109.9436 110.5197 111.1459 109.6941 105.2185 109.8634 110.8503 109.9779 109.6921 111.1436 105.2183 109.863 109.9789 110.8543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 26 26 20 20 20 27 27 21 21 21 28 28 22 22 22 29 29 23 23 23 11 11 11 12 12 12 9 9 12 12 9 9 11 11 11 11 11 13 13 13 10 10 13 13 10 10 11 11 7 7 34 34 8 8 35 35 12 12 18 18 12 12 16 16 13 13 19 19 13 13 17 17 14 14 36 36 15 15 37 37 14 14 38 38 15 15 39 39 3 3 16 16 4 4 17 17 5 5 20 20 6 6 21 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 10 10 10 20 20 26 26 26 21 21 27 27 27 22 22 28 28 28 23 23 29 29 29 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 7 30 31 8 32 33 16 22 42 43 44 17 23 45 46 47 20 24 48 49 50 21 25 51 52 53 1 30 31 1 30 31 2 8 2 8 14 34 14 34 1 32 33 1 32 33 2 7 2 7 15 35 15 35 16 18 16 18 17 19 17 19 20 36 20 36 24 38 24 38 21 37 21 37 25 39 25 39 3 22 3 22 4 23 4 23 22 40 22 40 23 41 23 41 5 24 5 24 6 25 6 25 18 40 18 40 19 41 19 62.9121 -60.4378 -176.6059 -63.0003 176.5236 60.3509 115.5944 -65.7917 178.2552 58.4984 -63.2468 -115.6032 65.7706 63.2497 -58.4952 -178.2508 -59.4739 124.2192 56.0054 -65.6891 176.0527 59.417 -124.2838 65.7015 -55.9895 -176.0402 -26.898 95.1419 -143.7555 150.8787 -87.0814 34.0211 174.839 -7.1555 -3.1243 174.8811 4.6573 -174.3512 -177.5514 3.4401 27.0696 143.9214 -94.9641 -150.6804 -33.8286 87.2859 -174.929 7.0656 3.0098 -174.9957 -4.699 174.3116 177.5367 -3.4527 19.2071 -163.1076 -161.7981 15.8871 -19.3488 162.9743 161.6544 -16.0226 179.5273 3.3083 1.8363 -174.3827 178.639 0.2118 -3.5068 178.0661 -179.5228 -3.3162 -1.8399 174.3668 -178.6305 -0.2103 3.5236 -178.0563 -179.3698 1.9926 -2.968 178.3945 179.342 -2.0084 2.9525 -178.3979 1.321 -178.0553 179.7377 0.3614 -1.3314 178.0443 -179.7411 -0.3653 0.9281 177.2009 179.5115 -4.2157 -0.9015 -177.1663 -179.4975 4.2377 179.0321 -1.5711 2.5774 -178.0258 -179.0339 1.5697 -2.5864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2424999999997 AuxInfo=1/0/N:28,29,26,27,18,19,24,25,12,13,16,17,9,10,14,15,7,8,22,23,20,21,11,2,5,6,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1/rA:53OO1OOOOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s2s7s8;s7;s8;s12;s13;s14;s15;s14;s15;s3s16;s4s17;s5s20;s6s21;s18s22;s19s23;s3;s4;s5;s6;s9;s9;s10;s10;s12;s13;s16;s17;s18;s19;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5184157 0.0460568 0.0440022 -18.74750 -9.98440 -9.96219 -9.96218 -9.96023 -9.96022 -9.94828 -9.94826 -9.94079 -9.94078 -9.93982 -9.93982 -9.91906 -9.91905 -9.91667 -9.91666 -9.91604 -9.91603 -9.90869 -9.90868 -9.90807 -9.90806 -9.90756 -9.90755 -0.98468 -0.98467 -0.97477 -0.96430 -0.96429 -0.95768 -0.79494 -0.79441 -0.74856 -0.74749 -0.69634 -0.69560 -0.69434 -0.69418 -0.65561 -0.64563 -0.63739 -0.62878 -0.61869 -0.59710 -0.57201 -0.56696 -0.56237 -0.54901 -0.52795 -0.50441 -0.48148 -0.47716 -0.46831 -0.46238 -0.45495 -0.45425 -0.44948 -0.44390 -0.43187 -0.42346 -0.42059 -0.42014 -0.41394 -0.41123 -0.40884 -0.40381 -0.40198 -0.39389 -0.39345 -0.38757 -0.38746 -0.38481 -0.38427 -0.37232 -0.36662 -0.35786 -0.34684 -0.34672 -0.34385 -0.33355 -0.33101 -0.32230 -0.31360 -0.30679 -0.30666 -0.29309 -0.29230 -0.27635 -0.26109 -0.26081 -0.24259 -0.23766 -0.23313 -0.22964 -0.21396 -0.21311 -0.21225 -0.20815 -0.20185 -0.19822 -0.10674 -0.04195 -0.04138 -0.04081 -0.03532 -0.01990 0.03632 0.03844 0.04014 0.06171 0.06212 0.06496 0.07916 0.08471 0.09427 0.10082 0.10760 0.10882 0.11047 0.11539 0.12423 0.13072 0.13333 0.13944 0.14691 0.14746 0.14866 0.15304 0.15447 0.15554 0.16185 0.16350 0.16556 0.16567 0.17027 0.17190 0.17475 0.17630 0.18189 0.18465 0.18600 0.18739 0.19274 0.19365 0.20525 0.21181 0.21326 0.21557 0.21970 0.22896 0.22909 0.23200 0.23689 0.24099 0.24361 0.25314 0.25344 0.25751 0.26476 0.26971 0.27700 0.28168 0.28215 0.28671 0.29362 0.30169 0.30396 0.31144 0.31411 0.31816 0.32093 0.32639 0.32868 0.33200 0.33425 0.33755 0.33835 0.34555 0.35350 0.35693 0.36877 0.36982 0.37569 0.38540 0.38646 0.39216 0.39309 0.39778 0.40313 0.40872 0.41078 0.41145 0.41748 0.41869 0.42822 0.43632 0.44033 0.44492 0.44565 0.46225 0.46803 0.46904 0.47392 0.47760 0.49750 0.49914 0.50079 0.51178 0.51582 0.52301 0.52721 0.53952 0.54652 0.55367 0.55583 0.56877 0.57500 0.59058 0.59345 0.60182 0.60943 0.62043 0.62210 0.63813 0.63850 0.65640 0.65655 0.65953 0.69561 0.70436 0.72392 0.74274 0.74427 0.77007 0.77235 0.77633 0.78344 0.80675 0.81368 0.81413 0.83338 0.83355 0.83900 0.84418 0.84578 0.86761 0.87578 0.88839 0.89395 0.89805 0.91350 0.91575 0.92143 0.93134 0.94198 0.95482 0.95674 0.96308 0.96705 0.97919 0.98138 0.99937 1.00453 1.01493 1.02333 1.02928 1.03558 1.06481 1.07397 1.08773 1.09048 1.09559 1.10693 1.10836 1.11125 1.12021 1.12965 1.13409 1.13483 1.14961 1.14962 1.15812 1.16165 1.16353 1.17794 1.19158 1.19547 1.20089 1.20646 1.22183 1.22270 1.32179 1.32506 1.38414 1.43034 1.44797 1.44865 1.48004 1.67594 1.69978 1.72881 1.72920 1.77113 1.77308 22.26266 22.35732 22.42742 22.50582 22.52119 22.52127 22.53717 22.53991 22.54793 22.55747 22.58668 22.59015 22.59446 22.63057 22.63253 22.65471 22.66873 22.70917 22.70981 22.76437 22.77995 22.79833 22.80524 41.53284 41.55223 41.55255 41.55588 41.57340 41.57392 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 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32.6370 -0.0521 -4.4365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2424999999997 AuxInfo=1/0/N:28,29,26,27,18,19,24,25,12,13,16,17,9,10,14,15,7,8,22,23,20,21,11,2,5,6,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1/rA:53OO1OOOOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s2s7s8;s7;s8;s12;s13;s14;s15;s14;s15;s3s16;s4s17;s5s20;s6s21;s18s22;s19s23;s3;s4;s5;s6;s9;s9;s10;s10;s12;s13;s16;s17;s18;s19;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4984021 0.0443964 0.0418712 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= 311 311 311 311 311 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 17080 LenP2D= 51790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.44D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 301 303 305 305 305 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1339.94961629917 -1340.08084861267 -0.131232313505 -1340.21752489809 -0.136676285417 -1339.08392595156 1.133598946531 -1340.19868144402 -1.114755492466 -1340.32789299433 -0.129211550306 -1340.33194324108 -0.004050246755 -1340.33274079175 -0.000797550668 -1340.33281615568 -0.000075363933 -1340.33282570412 -0.000009548440 -1340.33296551306 -0.000139808933 -1340.33297745588 -0.000011942825 -1340.33297553453 0.000001921356 -1340.33297767765 -0.000002143117 -1340.33297774880 -0.000000071155 -1340.33297774968 -0.000000000881 -1340.33297774982 -0.000000000134 -1340.33297774985 -0.000000000035 -1340.33297774992 -0.000000000065 -1340.33297775 19 1.335577885546e+03 -8.197151157984e+03 2.987912565434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 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. -4.67217794e-04 -4.82779939e-01 -8.66183644e-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 52 53 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000024634 -0.018369068 0.004931174 -0.000057865 0.055755706 0.056001772 0.004215533 -0.000658483 0.009177571 -0.004220611 -0.000652836 0.009176492 0.002361087 -0.003940637 -0.009303704 -0.002351608 -0.003958087 -0.009298923 -0.013515527 -0.005246008 -0.002675956 0.013532092 -0.005217900 -0.002651955 0.011545036 -0.012263995 -0.003596476 -0.011502342 -0.012327398 -0.003592813 0.000047321 -0.040799372 -0.042380727 0.015908699 0.012252427 0.010487822 -0.015931085 0.012240306 0.010477439 -0.008914251 0.001290005 0.001762631 0.008911458 0.001306720 0.001765879 -0.000165507 0.001232000 -0.000377445 0.000160590 0.001230498 -0.000382010 -0.000424854 0.008719870 -0.002782301 0.000409721 0.008716465 -0.002794485 -0.004619511 0.005835803 0.006016155 0.004614897 0.005850269 0.006013203 -0.006044214 0.002980331 -0.006722126 0.006042228 0.002982398 -0.006728037 -0.000296325 0.002278055 -0.002708236 0.000293142 0.002275814 -0.002713225 0.005914534 -0.007434639 0.006738591 -0.005905800 -0.007435774 0.006743507 0.007753955 -0.005130556 -0.006337368 -0.007742703 -0.005152938 -0.006335666 0.002872939 0.002342822 -0.004243663 0.002607989 0.009461359 -0.003552015 -0.002643172 0.009446234 -0.003566053 -0.002899374 0.002328955 -0.004228359 -0.006877817 0.000111499 -0.001217791 0.006879086 0.000125472 -0.001218031 -0.000018127 -0.001759938 0.001770348 0.000020974 -0.001759509 0.001774664 -0.002124829 0.003377841 -0.000593148 0.002119723 0.003381427 -0.000597217 0.002603452 0.000194635 -0.001987433 -0.002602665 0.000187377 -0.001988810 0.002465468 -0.007892854 -0.004742681 0.002739916 -0.001184438 -0.005142285 -0.004461485 -0.005254408 -0.005648207 0.004471649 -0.005255150 -0.005640482 -0.002735704 -0.001194496 -0.005137890 -0.002451769 -0.007903428 -0.004733038 0.001539058 -0.002589134 0.005909030 0.003984770 0.005876864 0.005338693 0.008153545 -0.000844817 0.005146020 -0.003995400 0.005878631 0.005328625 -0.001537617 -0.002583837 0.005913973 -0.008153333 -0.000850083 0.005144969 0.056001772 0.009740907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1340.37326093842 -1340.37328953093 -0.000028592513 -1340.37329375633 -0.000004225397 -1340.37340189026 -0.000108133936 -1340.37341391966 -0.000012029396 -1340.37340986075 0.000004058904 -1340.37341434679 -0.000004486039 -1340.37341452381 -0.000000177017 -1340.37341452513 -0.000000001318 -1340.37341452541 -0.000000000278 -1340.37341452542 -0.000000000011 -1340.37341453 11 1.333951950177e+03 -8.111931955058e+03 2.946295484831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 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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-0.212901 -0.198535 -0.196985 -0.194067 -0.112449 -0.069508 -0.046981 -0.046521 -0.026708 0.006588 0.024589 0.026726 0.031962 0.047963 0.047974 0.066846 0.076677 0.077387 0.091035 0.092219 0.103991 0.105329 0.108284 0.115592 0.124637 0.125070 0.129135 0.131528 0.132469 0.135216 0.144894 0.151383 0.152632 0.152931 0.155052 0.157925 0.159835 0.161207 0.166254 0.169127 0.172192 0.172874 0.174700 0.180086 0.183407 0.192385 0.192441 0.200926 0.202952 0.208345 0.212110 0.221333 0.221635 0.224311 0.227083 0.234451 0.240090 0.243255 0.248842 0.256256 0.257777 0.262114 0.264546 0.271678 0.275267 0.277477 0.279892 0.287429 0.290192 0.294821 0.296358 0.296617 0.299083 0.300783 0.307928 0.315493 0.319184 0.331169 0.333264 0.340168 0.346940 0.349643 0.354065 0.359653 0.362384 0.363266 0.365210 0.367244 0.377252 0.379064 0.386957 0.389604 0.397532 0.403532 0.403895 0.408932 0.411133 0.414126 0.419568 0.422244 0.428337 0.433675 0.441625 0.447307 0.461383 0.464408 0.476432 0.476651 0.487564 0.491328 0.499991 0.509011 0.513448 0.521194 0.523069 0.526850 0.536478 0.550547 0.556400 0.566147 0.570594 0.581283 0.588784 0.592924 0.592948 0.597792 0.614384 0.623742 0.636052 0.640562 0.646669 0.662972 0.681994 0.689359 0.723874 0.743209 0.752884 0.766982 0.776502 0.782932 0.801051 0.802101 0.814076 0.818083 0.829457 0.831574 0.845965 0.853743 0.859124 0.875691 0.877388 0.889700 0.891944 0.907603 0.912623 0.918249 0.920303 0.921545 0.943150 0.952954 0.956234 0.960058 0.980597 0.981879 0.988252 1.013170 1.027654 1.028397 1.041635 1.055384 1.059804 1.063437 1.064891 1.072275 1.089681 1.094689 1.098851 1.116783 1.122948 1.124526 1.125038 1.130374 1.134253 1.148307 1.169263 1.172275 1.176510 1.179571 1.180179 1.187962 1.192477 1.200549 1.206549 1.209741 1.228529 1.362489 1.363054 1.389021 1.433475 1.451176 1.453434 1.479672 1.688781 1.700523 1.715957 1.720354 1.752695 1.753766 22.262452 22.365525 22.458683 22.503067 22.503326 22.509723 22.526230 22.529303 22.536290 22.559177 22.572061 22.592435 22.595479 22.612857 22.619307 22.651427 22.695232 22.707494 22.709801 22.773601 22.778532 22.786901 22.805530 41.535549 41.540412 41.541771 41.556459 41.557338 41.566298 29.117395 29.117395 29.117560 29.117560 29.117637 29.117455 15.955440 15.955592 15.955916 15.955103 15.955442 15.956926 15.957405 15.958537 15.958540 15.958465 15.958465 15.954501 15.954613 15.952718 15.952843 15.952826 15.953346 15.953932 15.954238 15.954262 15.954273 15.953018 15.953363 2.438116 2.438224 2.620097 2.620069 2.420198 2.603915 1.547169 1.558647 1.578779 1.723697 1.747140 1.675613 1.670257 1.681953 1.615010 1.634077 1.617066 1.611454 1.672377 1.717711 1.589214 1.550311 1.552483 1.623118 1.649978 1.488848 1.512531 1.605339 1.474529 1.366122 1.604647 1.545017 1.335920 1.499061 1.475600 1.379821 1.242403 1.259313 1.214592 1.205394 1.217438 1.440071 1.290456 1.334564 1.272487 1.211377 1.276909 1.232237 1.418819 1.290853 1.586577 1.404183 1.365586 1.242912 1.398312 1.458165 1.438005 1.916674 1.627316 1.777799 1.759660 1.681195 1.699533 2.063295 1.844750 1.969942 1.610328 1.617730 1.765704 1.893358 1.962372 1.957715 2.269006 1.741848 1.753870 2.144352 1.646913 1.547206 1.495625 1.509177 1.744139 1.731980 1.976390 1.927998 1.932876 1.953578 1.953583 1.870107 1.513788 1.461239 1.387499 1.362544 1.487022 1.573024 1.400471 1.512121 1.295526 1.264226 1.490420 1.372947 1.406105 1.263711 1.301317 1.061012 1.528943 1.211805 1.226512 1.212468 1.581924 1.548762 1.571138 1.533870 1.224912 1.220932 1.183743 1.417950 1.730821 1.682683 1.658377 2.452057 1.958918 1.670670 1.644141 1.527553 1.198164 1.979948 1.348769 1.507742 1.519911 1.642313 1.428767 1.659840 1.660928 1.273132 1.306472 1.370365 1.837640 1.393535 1.332506 1.830273 1.905624 1.651764 1.656561 1.366043 2.003211 1.896719 2.061634 1.833448 1.662472 2.341624 2.029046 1.731448 1.438369 1.781388 1.643188 1.794541 1.839371 1.727756 1.861532 1.902530 1.676523 1.651533 1.738548 2.241630 2.252299 1.867986 1.559202 1.706009 1.996853 2.077997 2.028319 1.708160 2.131723 1.907688 1.668425 2.025736 1.798254 2.296952 1.738948 2.031888 1.824284 2.168327 1.909335 2.141880 2.252724 1.935273 2.058971 1.930647 1.852008 1.766510 2.505751 2.291917 2.479486 2.355938 2.200988 2.809789 2.712752 2.222553 2.869421 1.836537 2.192174 2.296484 2.418845 1.933252 2.594615 3.093329 2.399940 2.316659 2.222049 2.465601 2.271692 2.485114 2.703685 2.651631 2.604008 2.764856 2.715676 2.552498 2.579655 2.662345 2.684707 3.012134 3.001282 2.762947 2.753083 2.909612 2.916921 2.683683 2.875197 2.787954 2.717662 2.620707 2.724384 2.860614 2.900707 2.781527 2.767524 2.869892 2.915899 2.825581 2.867136 2.881261 2.842966 2.990642 2.652744 2.805849 2.850161 2.806632 2.849289 2.830173 2.872009 2.673032 2.592984 2.688796 2.644934 2.838354 2.762736 2.743430 2.876277 2.875858 2.738445 2.704015 2.855412 2.712754 2.686995 2.733623 2.823411 2.850806 2.752039 2.889251 2.866929 3.008320 2.976567 2.897796 5.204167 5.244195 5.397207 5.366195 5.396955 5.370510 57.410341 57.406446 57.411968 57.392339 57.391400 57.408407 57.395472 57.393585 57.403849 57.408309 57.405450 57.396369 57.406483 57.397598 57.401377 57.392188 57.391263 57.400113 57.400486 57.391580 57.388743 57.385480 57.399023 105.844279 105.842853 105.842926 105.840588 105.839986 105.843807 1.333951950177D+03 PT18529.900S 2018-03-27T21:24:56.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|52 H 1S|2S|53 H 1S|2S 1.13233 0.85941 0.94499 0.88791 0.94578 1.13699 1.35528 0.12534 0.37057 0.47004 1.13243 0.85923 0.97307 0.83477 1.34179 1.03274 1.03254 0.44033 0.26579 0.26500 1.13228 0.85943 0.93909 0.90750 1.30667 1.01066 1.13203 0.43565 0.19387 0.37277 1.13228 0.85943 0.93909 0.90749 1.30707 1.01015 1.13214 0.43602 0.19338 0.37289 1.13228 0.85944 0.93851 0.90966 0.97814 1.33983 1.13097 0.16693 0.46819 0.36753 1.13228 0.85944 0.93851 0.90966 0.97833 1.33950 1.13111 0.16708 0.46799 0.36757 1.17436 0.81380 0.75993 0.35426 0.92296 0.84849 0.84055 -0.03563 -0.01800 0.03121 1.17436 0.81380 0.75993 0.35430 0.92304 0.84858 0.84040 -0.03558 -0.01827 0.03180 1.17432 0.81405 0.73944 0.66857 0.79471 0.89114 0.94074 0.10361 0.15776 0.16389 1.17432 0.81405 0.73946 0.66837 0.79386 0.89184 0.94088 0.10296 0.15818 0.16404 1.17450 0.81365 0.78582 0.38617 0.94536 0.78665 0.78758 0.15237 0.12588 0.12462 1.17437 0.81388 0.75093 0.60891 0.92748 0.85572 0.82834 0.04054 0.21368 0.20022 1.17437 0.81388 0.75092 0.60886 0.92752 0.85598 0.82805 0.04059 0.21366 0.20014 1.17430 0.81388 0.75205 0.42658 0.89699 0.89255 0.83700 -0.08561 -0.11413 0.03577 1.17430 0.81388 0.75205 0.42661 0.89689 0.89248 0.83717 -0.08532 -0.11400 0.03527 1.17433 0.81391 0.74782 0.56685 0.89424 0.89611 0.84922 0.17657 0.18107 0.24246 1.17433 0.81391 0.74782 0.56685 0.89416 0.89599 0.84943 0.17695 0.18080 0.24244 1.17434 0.81403 0.74926 0.54661 0.89589 0.90484 0.83270 0.09849 0.20468 0.17037 1.17434 0.81403 0.74926 0.54660 0.89573 0.90482 0.83289 0.09845 0.20489 0.17020 1.17437 0.81388 0.76812 0.30743 0.91001 0.79527 0.85909 -0.00473 0.03831 0.11451 1.17437 0.81388 0.76812 0.30741 0.91004 0.79524 0.85908 -0.00452 0.03839 0.11422 1.17436 0.81392 0.76547 0.32673 0.78810 0.90870 0.87014 0.01718 0.03199 0.12851 1.17436 0.81392 0.76547 0.32673 0.78816 0.90849 0.87028 0.01750 0.03191 0.12828 1.17436 0.81400 0.75198 0.53957 0.91014 0.88273 0.83928 0.07432 0.12831 0.22070 1.17436 0.81400 0.75198 0.53957 0.91004 0.88262 0.83949 0.07466 0.12807 0.22062 1.17433 0.81427 0.74864 0.69184 0.96105 0.81892 0.86996 0.19959 0.11795 0.14434 1.17433 0.81427 0.74864 0.69184 0.96125 0.81837 0.87031 0.19967 0.11771 0.14450 1.17434 0.81427 0.74887 0.69014 0.81543 0.97826 0.85513 0.12009 0.20638 0.13651 1.17434 0.81427 0.74887 0.69014 0.81537 0.97823 0.85521 0.12003 0.20642 0.13653 0.51396 0.27845 0.51162 0.23033 0.51162 0.23031 0.51395 0.27842 0.50633 0.21276 0.50633 0.21276 0.51204 0.20393 0.51204 0.20393 0.51765 0.23404 0.51765 0.23404 0.51336 0.23052 0.51336 0.23052 0.51654 0.25317 0.51321 0.22903 0.51806 0.25593 0.51806 0.25594 0.51321 0.22902 0.51654 0.25317 0.51425 0.23154 0.51805 0.25507 0.51672 0.25310 0.51805 0.25507 0.51425 0.23155 0.51672 0.25309 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 52 53 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 C H H H H H H H H H H H H H H H H H H H H H H H H -0.228643 -0.177693 -0.289959 -0.289948 -0.291464 -0.291472 0.308052 0.307649 -0.448231 -0.447950 -0.082583 -0.414070 -0.413973 0.370620 0.370668 -0.542587 -0.542675 -0.391209 -0.391194 0.223752 0.223756 0.174911 0.174919 -0.335403 -0.335401 -0.540899 -0.540904 -0.539414 -0.539410 0.207590 0.258048 0.258074 0.207632 0.280911 0.280911 0.284031 0.284026 0.248312 0.248310 0.256111 0.256112 0.230285 0.257764 0.226009 0.226007 0.257777 0.230285 0.254210 0.226884 0.230186 0.226887 0.254201 0.230191 0.00000 -18.73477 -9.97664 -9.97294 -9.97294 -9.97031 -9.97030 -9.95192 -9.95190 -9.94808 -9.94808 -9.94736 -9.94735 -9.92903 -9.92901 -9.91767 -9.91767 -9.91706 -9.91704 -9.91664 -9.91664 -9.91617 -9.91616 -9.91468 -9.91468 -0.97379 -0.97378 -0.95355 -0.95354 -0.94444 -0.92708 -0.79081 -0.79044 -0.73847 -0.73786 -0.69440 -0.69408 -0.69357 -0.69242 -0.65083 -0.64431 -0.63697 -0.63089 -0.61967 -0.59824 -0.57622 -0.56890 -0.55975 -0.54771 -0.53001 -0.50404 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|52 H 1S|2S|53 H 1S|2S 1.13243 0.85931 0.95074 0.90976 0.93523 1.35492 1.11049 0.14815 0.48327 0.35154 1.13253 0.85918 0.97324 0.86727 1.33053 1.03489 1.00146 0.46038 0.23893 0.34892 1.13234 0.85941 0.94081 0.91837 1.27615 1.02539 1.12240 0.41190 0.25885 0.35911 1.13234 0.85941 0.94081 0.91837 1.27611 1.02536 1.12246 0.41195 0.25917 0.35874 1.13233 0.85941 0.94114 0.91321 1.03285 1.27867 1.11462 0.26274 0.41118 0.34659 1.13233 0.85941 0.94115 0.91321 1.03345 1.27701 1.11565 0.26343 0.40984 0.34723 1.17438 0.81379 0.75093 0.42635 0.91443 0.87192 0.80029 -0.02805 -0.10993 0.15002 1.17438 0.81379 0.75095 0.42620 0.91448 0.87203 0.80015 -0.02824 -0.11047 0.15038 1.17436 0.81402 0.73779 0.69051 0.80481 0.91816 0.88260 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1.17443 0.81392 0.76726 0.35330 0.76681 0.94307 0.82459 0.00113 -0.04233 0.20894 1.17443 0.81392 0.76726 0.35327 0.76690 0.94311 0.82445 0.00136 -0.04267 0.20908 1.17436 0.81401 0.74917 0.56899 0.93946 0.91237 0.77207 0.08793 0.09816 0.24169 1.17436 0.81401 0.74918 0.56896 0.93950 0.91242 0.77196 0.08829 0.09774 0.24177 1.17438 0.81432 0.74665 0.69714 0.90387 0.93221 0.78965 0.16951 0.18520 0.11790 1.17438 0.81432 0.74665 0.69714 0.90366 0.93287 0.78921 0.16936 0.18560 0.11765 1.17437 0.81431 0.74718 0.69910 0.94483 0.90837 0.77335 0.18850 0.16987 0.10964 1.17437 0.81431 0.74718 0.69912 0.94542 0.90692 0.77422 0.18875 0.16920 0.11007 0.51115 0.29635 0.51289 0.21953 0.51290 0.21944 0.51115 0.29637 0.50700 0.21783 0.50700 0.21785 0.51446 0.21809 0.51444 0.21803 0.51464 0.24088 0.51464 0.24086 0.51091 0.23449 0.51091 0.23449 0.51377 0.25282 0.51029 0.23872 0.51250 0.26200 0.51250 0.26198 0.51030 0.23872 0.51377 0.25281 0.50922 0.23169 0.51242 0.26006 0.51377 0.25394 0.51242 0.26005 0.50922 0.23165 0.51377 0.25394 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 52 53 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 C H H H H H H H H H H H H H H H H H H H H H H H H -0.235841 -0.247331 -0.304723 -0.304724 -0.292731 -0.292716 0.235876 0.236353 -0.468955 -0.469286 -0.043984 -0.392775 -0.392850 0.493422 0.493075 -0.488120 -0.488189 -0.416717 -0.416525 0.197387 0.197372 0.188888 0.188886 -0.358228 -0.358199 -0.530822 -0.530843 -0.529526 -0.529553 0.192503 0.267575 0.267662 0.192478 0.275168 0.275154 0.267454 0.267530 0.244477 0.244501 0.254598 0.254603 0.233419 0.250983 0.225501 0.225523 0.250985 0.233423 0.259087 0.227521 0.232285 0.227532 0.259129 0.232285 0.00000 1.70235132e-03 -1.47940581e+00 -3.15944103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0043 -3.7603 -0.8030 3.8451 -114.7429 -164.6494 -172.8673 0.0667 0.0119 9.3002 36.0103 -13.8962 -22.1141 0.0667 0.0119 9.3002 0.6666 -37.6851 51.8770 -0.1635 -148.2366 111.2381 -0.2869 -22.3964 -5.3189 0.0310 -24798.5284 -2271.0809 -643.8635 -6.6948 3.9525 -11.1271 103.6970 2.0772 67.2605 -4494.0427 -4686.1549 -500.2159 205.8704 0.2752 -2.9477 0 -1340.3734145 9.408E-9 2.313E-5 26.7727928,-10.3314898,-16.4413031,0.0495571,0.0088798,6.9144903 C01 [X(C23H24O6)] 0.0017024 -1.4794058 -0.3159441 @ -0.000001617 -0.000011148 -0.000034097 -0.000004774 0.000113809 -0.000047495 -0.000017182 -0.000006980 -0.000025669 0.000019140 -0.000007266 -0.000021253 0.000004791 0.000006341 -0.000016898 -0.000003111 0.000005117 -0.000008677 -0.000067709 0.000049641 -0.000017853 0.000072042 0.000052383 -0.000018319 -0.000000758 -0.000007041 0.000024738 0.000010649 -0.000002884 0.000032168 -0.000002406 -0.000171767 0.000060676 0.000055572 -0.000024980 0.000019111 -0.000052127 -0.000020553 0.000013281 -0.000027755 0.000004175 0.000000611 0.000022312 0.000007475 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-0.000001856 0.000006418 -0.000001141 0.000000108 0.000004806 -0.000001734 -0.000001719 0.000005374 0.000001367 -0.000001910 0.000006179 0.000004408 -0.000002493 0.000002101 0.000000808 -0.000003033 0.000005804 0.000002162 0.000000571 -0.000000815 0.000000656 0.000001630 -0.000004512 0.000000380 -0.000000960 -0.000001309 -0.000001066 0.000000806 -0.000004149 -0.000000965 -0.000000767 -0.000000237 -0.000000008 -0.000001496 -0.000001149 372.2424999999997 AuxInfo=1/0/N:28,29,26,27,18,19,24,25,12,13,16,17,9,10,14,15,7,8,22,23,20,21,11,2,5,6,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1/rA:53OO1OOOOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s2s7s8;s7;s8;s12;s13;s14;s15;s14;s15;s3s16;s4s17;s5s20;s6s21;s18s22;s19s23;s3;s4;s5;s6;s9;s9;s10;s10;s12;s13;s16;s17;s18;s19;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000286336 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H24O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 372.2424999999997 0 1 AuxInfo=1/0/N:28,29,26,27,18,19,24,25,12,13,16,17,9,10,14,15,7,8,22,23,20,21,11,2,5,6,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1/rA:53OO1OOOOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s2s7s8;s7;s8;s12;s13;s14;s15;s14;s15;s3s16;s4s17;s5s20;s6s21;s18s22;s19s23;s3;s4;s5;s6;s9;s9;s10;s10;s12;s13;s16;s17;s18;s19;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4839.inp" -scrdir="/scratch/" chk=000286336-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 000286336 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000192 0.000031 0.075237 0.023734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.072984e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2491.3110617992 338 792 338 105 105 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 53 53 53 1.00e+00 60 F C23H24O6 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 0 0 372.2424999999997 AuxInfo=1/0/N:28,29,26,27,18,19,24,25,12,13,16,17,9,10,14,15,7,8,22,23,20,21,11,2,5,6,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1/rA:53OO1OOOOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s2s7s8;s7;s8;s12;s13;s14;s15;s14;s15;s3s16;s4s17;s5s20;s6s21;s18s22;s19s23;s3;s4;s5;s6;s9;s9;s10;s10;s12;s13;s16;s17;s18;s19;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4984021 0.0443964 0.0418712 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= 24753 NPrTT= 126934 LenC2= 17080 LenP2D= 51790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.44D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 303 303 305 305 305 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1340.01367246034 -1340.12827895319 -0.114606492843 -1340.20627840823 -0.077999455040 -1337.42250037969 2.783778028532 -1340.09960894104 -2.677108561341 -1340.34880978509 -0.249200844057 -1340.36613067991 -0.017320894821 -1340.37275419441 -0.006623514497 -1340.37333778597 -0.000583591555 -1340.37335324581 -0.000015459841 -1340.37340091363 -0.000047667823 -1340.37341439284 -0.000013479215 -1340.37340039119 0.000014001658 -1340.37341709646 -0.000016705273 -1340.37341781145 -0.000000714993 -1340.37341782262 -0.000000011166 -1340.37341782298 -0.000000000364 -1340.37341782313 -0.000000000150 -1340.37341782308 0.000000000049 -1340.37341782 19 1.333951850770e+03 -8.111931400213e+03 2.946295069820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 402653184 MDV= 402418403 LenX= 402418403 LenY= 402303718 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652312 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= 560000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 2.35D+03 3.58D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 4.32D+02 5.43D+00. 159 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 1.53D+00 7.73D-02. 159 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 9.83D-04 1.91D-03. 109 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.15D-07 2.48D-05. 12 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 2.10D-11 3.39D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 5.42D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 760 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 681.176 0.002 268.762 0.098 5.563 148.360 1133.609 -0.067 547.705 0.336 35.518 243.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9550S 2018-03-27T22:05:24.000+02:00 -18.79264 -18.79262 -18.78945 -18.78944 -18.76878 -18.73477 -9.97664 -9.97295 -9.97294 -9.97031 -9.97031 -9.95193 -9.95190 -9.94808 -9.94808 -9.94736 -9.94735 -9.92903 -9.92901 -9.91768 -9.91768 -9.91705 -9.91703 -9.91665 -9.91664 -9.91617 -9.91617 -9.91468 -9.91468 -0.97379 -0.97379 -0.95355 -0.95355 -0.94444 -0.92708 -0.79082 -0.79044 -0.73847 -0.73786 -0.69440 -0.69409 -0.69357 -0.69242 -0.65083 -0.64431 -0.63697 -0.63089 -0.61967 -0.59824 -0.57622 -0.56890 -0.55975 -0.54771 -0.53002 -0.50404 -0.48196 -0.47352 -0.46434 -0.46099 -0.45487 -0.44678 -0.44218 -0.43876 -0.42815 -0.42305 -0.41876 -0.41844 -0.40965 -0.40882 -0.40629 -0.39972 -0.39411 -0.39284 -0.39088 -0.38629 -0.38552 -0.38437 -0.36998 -0.36287 -0.35737 -0.35036 -0.34598 -0.33978 -0.33750 -0.33281 -0.32927 -0.32866 -0.32151 -0.30740 -0.30597 -0.30009 -0.30006 -0.27759 -0.27133 -0.26612 -0.24720 -0.24440 -0.23427 -0.23089 -0.21856 -0.21821 -0.21290 -0.19853 -0.19698 -0.19407 -0.11244 -0.06951 -0.04699 -0.04653 -0.02671 0.00659 0.02459 0.02672 0.03196 0.04796 0.04797 0.06685 0.07666 0.07737 0.09103 0.09222 0.10399 0.10533 0.10827 0.11558 0.12463 0.12507 0.12914 0.13153 0.13247 0.13522 0.14489 0.15138 0.15263 0.15293 0.15505 0.15792 0.15983 0.16120 0.16625 0.16912 0.17218 0.17287 0.17470 0.18008 0.18341 0.19237 0.19243 0.20092 0.20294 0.20834 0.21211 0.22133 0.22163 0.22430 0.22708 0.23444 0.24008 0.24324 0.24884 0.25625 0.25778 0.26209 0.26455 0.27167 0.27526 0.27746 0.27986 0.28741 0.29018 0.29481 0.29633 0.29658 0.29907 0.30076 0.30790 0.31546 0.31916 0.33116 0.33325 0.34015 0.34695 0.34964 0.35404 0.35964 0.36238 0.36326 0.36521 0.36721 0.37723 0.37903 0.38694 0.38961 0.39753 0.40353 0.40382 0.40889 0.41111 0.41411 0.41958 0.42223 0.42832 0.43366 0.44162 0.44731 0.46143 0.46441 0.47645 0.47666 0.48758 0.49135 0.50000 0.50902 0.51344 0.52121 0.52307 0.52687 0.53650 0.55055 0.55640 0.56616 0.57061 0.58128 0.58880 0.59293 0.59294 0.59779 0.61439 0.62375 0.63606 0.64060 0.64670 0.66297 0.68200 0.68935 0.72389 0.74322 0.75289 0.76699 0.77651 0.78294 0.80105 0.80209 0.81408 0.81808 0.82946 0.83158 0.84595 0.85372 0.85912 0.87569 0.87738 0.88970 0.89192 0.90761 0.91261 0.91824 0.92031 0.92154 0.94315 0.95294 0.95623 0.96003 0.98059 0.98186 0.98824 1.01319 1.02764 1.02842 1.04162 1.05535 1.05979 1.06343 1.06489 1.07226 1.08966 1.09469 1.09882 1.11675 1.12293 1.12451 1.12504 1.13037 1.13425 1.14829 1.16926 1.17228 1.17650 1.17951 1.18014 1.18795 1.19246 1.20053 1.20654 1.20973 1.22851 1.36249 1.36304 1.38900 1.43347 1.45116 1.45343 1.47967 1.68879 1.70052 1.71596 1.72035 1.75271 1.75378 22.26245 22.36552 22.45868 22.50307 22.50333 22.50973 22.52623 22.52930 22.53629 22.55917 22.57205 22.59243 22.59547 22.61285 22.61930 22.65142 22.69523 22.70749 22.70979 22.77360 22.77853 22.78690 22.80553 41.53555 41.54041 41.54177 41.55646 41.55734 41.56630 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 52 53 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 C H H H H H H H H H H H H H H H H H H H H H H H H -0.235842 -0.247313 -0.304726 -0.304727 -0.292711 -0.292694 0.235948 0.236421 -0.468940 -0.469268 -0.044088 -0.392829 -0.392902 0.493462 0.493116 -0.488119 -0.488190 -0.416731 -0.416540 0.197345 0.197330 0.188777 0.188772 -0.358143 -0.358116 -0.530808 -0.530827 -0.529526 -0.529553 0.192496 0.267566 0.267653 0.192470 0.275174 0.275159 0.267452 0.267528 0.244507 0.244532 0.254613 0.254619 0.233418 0.250973 0.225498 0.225521 0.250974 0.233422 0.259085 0.227525 0.232286 0.227536 0.259128 0.232285 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 C C C C C C C C C C C C C C C C C C C C C C C -0.235842 -0.247313 -0.304726 -0.304727 -0.292711 -0.292694 0.235948 0.236421 -0.008878 -0.009145 -0.044088 -0.117655 -0.117743 0.493462 0.493116 -0.220667 -0.220662 -0.172224 -0.172008 0.197345 0.197330 0.188777 0.188772 -0.103530 -0.103497 0.179081 0.179090 0.189370 0.189397 0.00000 -4.11156242e-04 1.46408787e+00 -3.81267337e-01 6.81175593e+02 2.12355505e-03 2.68762359e+02 9.76679378e-02 5.56275507e+00 1.48359502e+02 -10.9693 -5.8844 -0.0013 -0.0003 0.0017 3.1550 6.8630 11.4224 23.9840 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.5424 9.1273 23.9839 40.0793 49.3027 62.3907 73.0755 89.8491 91.2193 107.9991 112.6829 115.8083 129.8540 142.0701 144.2428 145.2278 151.2297 162.0004 162.5905 175.1298 186.2174 223.6657 233.3604 236.9359 253.0155 265.4129 266.1680 297.3361 300.7961 351.2731 352.4309 382.8979 383.3285 406.7575 425.8999 454.6018 469.1187 476.6864 490.6532 493.9611 506.4498 532.8528 539.3634 567.3892 577.0322 626.1187 632.2627 655.5501 656.1736 707.9033 709.3398 728.3290 736.1745 741.4410 753.0846 758.2751 764.3586 834.4446 837.3145 874.0419 888.6752 894.8342 899.2002 908.8859 941.6207 945.5047 946.8291 955.5382 959.6178 970.3112 977.8223 983.6922 987.6727 999.6524 1022.2781 1055.6820 1093.1224 1096.5135 1112.7970 1113.1372 1114.0248 1114.1620 1143.0665 1143.4970 1146.1789 1154.3979 1154.9792 1157.3234 1158.9717 1192.8550 1205.0048 1212.6990 1222.6332 1252.1021 1253.8194 1260.8578 1276.4969 1280.6134 1336.4155 1346.9475 1349.0061 1353.9481 1379.1096 1386.8170 1407.3014 1408.2660 1424.7935 1424.9227 1441.4554 1442.0871 1449.5073 1455.0062 1456.9236 1456.9621 1459.6501 1459.6919 1475.6791 1475.7159 1483.2710 1484.6300 1488.0903 1488.1888 1501.4776 1552.1318 1552.4446 1600.8742 1606.4339 1613.4008 1640.4658 2893.3249 2893.5572 2972.4522 2972.5642 2978.8014 2978.9618 3061.6011 3064.5096 3067.9340 3068.0548 3077.4389 3077.4684 3085.3814 3086.2023 3123.1609 3123.2030 3127.5176 3127.5488 3138.6891 3138.7253 3166.5845 3166.6394 3177.6090 3177.9577 4.2640 5.5108 5.6867 4.0848 5.7264 4.2609 4.3529 3.8436 3.5409 3.5370 3.1568 2.7060 3.9832 3.3704 1.1800 1.1961 2.3368 1.1361 1.1374 3.9526 3.5356 6.3004 4.5557 4.7707 7.4865 6.4863 6.4427 5.3241 3.3031 4.5214 4.5232 3.0669 4.5261 5.4128 5.2565 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