Gaussian 09 GINC-KIMIK2020 CBGUSER 000149378 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.25689999999975 0 1 AuxInfo=1/0/N:9,10,11,24,25,20,21,18,19,22,23,16,17,14,15,12,13,26,27,7,5,8,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,24.2,25.2/rA:47NNN2N2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s3s10;s2s4s11;s1;s2;s3s14;s4s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5s7s22;s6s8s23;s9;s9;s10;s10;s11;s11;s1;s2;s18;s19;s20;s21;s24;s25;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19970.inp" -scrdir="/scratch/" chk=000149378.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149378 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 14 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 12 14 34 13 15 35 12 16 13 17 26 42 43 27 44 45 26 46 27 47 10 11 28 29 12 30 31 13 32 33 16 18 17 19 20 21 22 36 23 37 24 38 25 39 24 26 25 27 40 41 1.3671 1.3713 1.0115 1.3504 1.3714 1.0119 1.3142 1.376 1.2948 1.3761 1.3933 1.0148 1.0122 1.3933 1.0149 1.0121 1.3209 1.0262 1.3209 1.0261 1.5437 1.5314 1.0981 1.0984 1.475 1.097 1.097 1.5077 1.0969 1.0968 1.392 1.3954 1.392 1.3951 1.4051 1.4051 1.3987 1.0844 1.3988 1.0843 1.4006 1.0854 1.4004 1.0854 1.3968 1.4551 1.3969 1.4551 1.0849 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 13 13 15 12 13 26 26 42 27 27 44 26 27 10 10 10 11 11 28 9 9 9 12 12 30 9 9 9 13 13 32 1 1 3 2 2 4 1 1 16 2 2 17 3 3 14 4 4 15 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 5 5 7 6 6 8 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 27 27 27 14 34 34 15 35 35 16 17 42 43 43 44 45 45 46 47 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 3 10 10 4 11 11 16 18 18 17 19 19 14 20 20 15 21 21 22 36 36 23 37 37 24 38 38 25 39 39 24 26 26 25 27 27 22 40 40 23 41 41 7 22 22 8 23 23 107.7715 126.2781 125.9504 106.5853 127.2425 126.1721 105.0427 103.8774 120.0984 124.1102 115.7913 120.0973 124.1078 115.7949 108.2976 108.3079 112.3494 109.4443 109.3345 109.7577 109.5963 106.1678 112.6488 109.3941 109.093 110.2224 108.8604 106.4221 111.5196 110.0746 109.76 109.9082 108.5601 106.8962 111.9619 121.3196 126.7185 114.317 120.1302 125.5527 104.3977 132.2809 123.3214 104.3905 132.2829 123.3266 110.8262 129.9994 119.1744 110.8297 130.0027 119.1676 116.7416 120.1614 123.0969 116.742 120.1691 123.0889 118.4977 121.0021 120.5002 118.505 120.9963 120.4987 121.2619 119.2525 119.4856 121.258 119.2547 119.4873 121.003 116.1999 122.7972 121.0008 116.1993 122.7998 118.8347 121.3224 119.8426 118.8352 121.3218 119.8426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 14 14 34 34 12 12 34 34 15 15 35 35 13 13 35 35 16 16 12 12 17 17 13 13 42 42 43 43 44 44 45 45 46 46 47 47 11 11 11 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 9 9 30 30 31 31 9 9 32 32 33 33 1 1 18 18 1 1 16 16 2 2 19 19 2 2 17 17 3 3 14 14 4 4 15 15 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 26 26 18 18 24 24 19 19 27 27 19 19 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 22 22 22 22 23 23 23 23 23 23 23 23 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 12 12 16 16 13 13 17 17 26 26 26 26 27 27 27 27 26 26 27 27 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 3 10 3 10 16 18 16 18 4 11 4 11 17 19 17 19 1 10 14 20 2 11 15 21 7 22 7 22 8 23 8 23 5 22 6 23 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 3 1 3 1 3 2 4 2 4 2 4 3 20 3 20 22 36 22 36 4 21 4 21 23 37 23 37 24 38 24 38 25 39 25 39 24 26 24 26 25 27 25 27 22 40 22 40 23 41 23 41 20 40 20 40 5 7 5 7 21 41 21 41 6 8 6 8 -0.0003 -179.9592 179.9062 -0.0528 -0.0036 -179.9972 -179.9105 0.096 -0.002 -179.9638 -179.9312 0.1071 -0.0004 179.9933 179.9297 -0.0766 0.0041 179.9604 -0.0065 -179.9891 0.0035 179.9628 -0.0036 -179.9913 -0.1017 -179.8893 179.9959 0.2083 -0.1179 -179.8867 179.9955 0.2267 0.1043 179.8952 0.1217 179.894 177.9151 -59.1304 56.9111 -59.8936 63.0609 179.1024 56.0069 178.9614 -64.9971 -178.2567 59.4805 -57.9117 59.7299 -62.5329 -179.9251 -56.4976 -178.7604 63.8475 89.9502 -90.0023 -32.54 147.5075 -148.913 31.1344 -90.0343 90.0085 32.3242 -147.633 148.9184 -31.0387 0.0063 179.9911 -179.9994 -0.0146 -179.9933 -0.0193 0.0141 179.9882 0.0025 179.9917 -179.9919 -0.0026 -179.9958 -0.0067 -0.0032 179.9859 179.9911 -0.0056 0.0097 -179.987 179.9963 -0.0094 0.0095 -179.9962 -0.0092 179.9707 -179.9825 -0.0025 0.0021 179.9694 -179.9867 -0.0194 -0.0053 179.9945 179.9914 -0.0088 -0.0107 179.9956 179.995 0.0012 0.0053 -179.9945 -179.9746 0.0256 -179.9804 0.234 -0.0001 -179.7857 0.0049 179.9982 -179.9624 0.031 -179.9821 0.2513 -0.0142 -179.7808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 14147 LenP2D= 43596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.08D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00243 0.00343 0.00434 0.00465 0.00914 0.01070 0.01587 0.01655 0.01747 0.01752 0.01787 0.01842 0.01888 0.01900 0.02015 0.02047 0.02051 0.02068 0.02071 0.02078 0.02094 0.02100 0.02113 0.02119 0.02127 0.02132 0.02134 0.02163 0.02174 0.02180 0.02304 0.02378 0.02662 0.02745 0.02924 0.03125 0.03671 0.03823 0.04111 0.04298 0.04824 0.05372 0.05411 0.08019 0.09099 0.09574 0.11915 0.12152 0.12975 0.13034 0.14629 0.15207 0.15809 0.15958 0.15985 0.16000 0.16003 0.16007 0.16010 0.16027 0.16029 0.16076 0.17110 0.20622 0.21718 0.22044 0.22386 0.22448 0.22965 0.23389 0.23473 0.23701 0.23855 0.23964 0.24618 0.24875 0.24956 0.25002 0.25017 0.25044 0.25214 0.28092 0.28873 0.29189 0.30432 0.32769 0.33283 0.33826 0.33856 0.33979 0.34011 0.34051 0.34282 0.35242 0.35349 0.35365 0.35435 0.35473 0.35496 0.35575 0.37314 0.38632 0.39869 0.40429 0.41630 0.41781 0.42774 0.43344 0.43684 0.44396 0.44523 0.45087 0.45191 0.45241 0.45413 0.45610 0.45677 0.45720 0.45731 0.45897 0.46004 0.46441 0.46521 0.46996 0.47267 0.49047 0.49581 0.50645 0.52421 0.53341 0.60745 0.61749 0.62458 0.66273 RFO step: Lambda=-5.09138913D-08. 1 2 0.00116392 0.00000065 0.00000041 0.00000013 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.65666 2.65365 1.92429 2.65659 2.65370 1.92433 2.54334 2.67145 2.54332 2.67142 2.64526 1.92286 1.92214 2.64519 1.92286 1.92212 2.49611 1.96716 2.49616 1.96710 2.93758 2.93766 2.09509 2.08800 2.83673 2.09600 2.08551 2.83669 2.09592 2.08554 2.71897 2.65098 2.71901 2.65090 2.66761 2.66761 2.67478 2.06728 2.67486 2.06728 2.66169 2.06700 2.66171 2.06698 2.70635 2.83626 2.70628 2.83630 2.07093 2.07094 1.88237 2.19899 2.20167 1.88234 2.19913 2.20155 1.83767 1.83764 2.09562 2.12078 2.05885 2.09545 2.12126 2.05869 1.97909 1.97913 1.94084 1.92274 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0.00003 -0.00043 -0.00050 -0.00032 -0.00011 0.00017 0.00007 -0.00003 -0.00031 0.00009 0.00008 -0.00026 -0.00047 0.00001 -0.00019 -0.00027 0.00011 -0.00052 -0.00014 -0.00016 0.00005 0.00000 -0.00039 0.00003 0.00003 0.00005 0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00016 -0.00020 -0.00019 -0.00012 -0.00016 -0.00015 -0.00011 -0.00015 -0.00014 0.00064 0.00040 0.00065 0.00041 0.00061 0.00037 0.00083 0.00114 0.00086 0.00116 0.00086 0.00116 0.00005 0.00013 -0.00005 0.00003 -0.00016 -0.00020 -0.00003 -0.00007 -0.00012 -0.00011 -0.00006 -0.00005 0.00020 -0.00002 0.00012 -0.00009 0.00006 0.00012 -0.00004 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00004 -0.00005 0.00008 -0.00001 -0.00016 -0.00012 0.00004 0.00008 0.00005 0.00012 -0.00001 0.00006 -0.00005 -0.00029 -0.00002 -0.00026 -0.00005 -0.00012 0.00005 -0.00002 -0.00125 -0.00144 -0.00134 -0.00154 0.00013 0.00038 0.00009 0.00034 -0.00090 -0.00055 -0.00085 -0.00051 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00009 0.00013 -0.00008 0.00003 -0.00009 0.00004 0.00007 0.00005 0.00001 -0.00004 0.00000 0.00003 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00006 -0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00004 0.00010 -0.00014 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00005 -0.00008 0.00013 0.00004 0.00002 -0.00007 0.00002 -0.00018 0.00016 -0.00004 0.00012 -0.00007 -0.00008 0.00009 -0.00002 0.00011 -0.00014 0.00002 0.00038 0.00014 -0.00053 -0.00077 -0.00024 -0.00016 0.00067 0.00075 0.00003 0.00018 0.00063 0.00078 0.00007 0.00002 -0.00053 -0.00058 -0.00034 -0.00009 0.00018 0.00011 -0.00012 -0.00027 0.00016 0.00009 -0.00037 -0.00065 0.00000 -0.00029 -0.00031 0.00025 -0.00053 0.00004 -0.00020 0.00010 0.00011 -0.00047 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00004 -0.00005 0.00003 -0.00002 0.00002 0.00005 0.00001 0.00005 0.00005 0.00000 0.00005 0.00074 0.00047 0.00072 0.00045 0.00074 0.00046 0.00112 0.00129 0.00115 0.00132 0.00109 0.00126 0.00004 0.00011 -0.00003 0.00003 -0.00014 -0.00021 -0.00005 -0.00011 -0.00014 -0.00008 -0.00010 -0.00004 0.00012 -0.00003 0.00007 -0.00009 0.00006 0.00010 -0.00002 0.00002 0.00011 0.00006 0.00003 -0.00001 0.00005 -0.00006 0.00011 0.00000 -0.00010 -0.00004 0.00005 0.00010 0.00002 0.00006 -0.00002 0.00002 -0.00007 -0.00017 -0.00002 -0.00012 -0.00003 -0.00007 0.00008 0.00005 -0.00167 -0.00194 -0.00178 -0.00205 0.00010 0.00021 0.00004 0.00015 -0.00084 -0.00032 -0.00079 -0.00026 2.65668 2.65367 1.92429 2.65662 2.65369 1.92432 2.54336 2.67143 2.54335 2.67142 2.64523 1.92287 1.92214 2.64520 1.92287 1.92212 2.49611 1.96713 2.49612 1.96710 2.93755 2.93765 2.09510 2.08800 2.83674 2.09599 2.08551 2.83670 2.09592 2.08556 2.71895 2.65094 2.71898 2.65091 2.66764 2.66764 2.67481 2.06728 2.67484 2.06729 2.66168 2.06700 2.66169 2.06699 2.70634 2.83631 2.70629 2.83632 2.07093 2.07094 1.88237 2.19898 2.20170 1.88234 2.19911 2.20158 1.83768 1.83766 2.09553 2.12091 2.05877 2.09549 2.12117 2.05873 1.97916 1.97918 1.94085 1.92271 1.90591 1.92215 1.90571 1.86481 1.97521 1.91186 1.90519 1.92650 1.86808 1.87375 1.97456 1.91188 1.90496 1.92673 1.86864 1.87387 1.95518 2.14196 2.18580 1.95522 2.14198 2.18569 1.82227 2.31782 2.14309 1.82227 2.31778 2.14314 1.92729 2.27133 2.08450 1.92728 2.27141 2.08442 2.04718 2.17148 2.06445 2.04722 2.17157 2.06431 2.06271 2.09917 2.12122 2.06271 2.09922 2.12117 2.10177 2.05222 2.12919 2.10166 2.05217 2.12933 2.12701 2.06467 2.09022 2.12710 2.06432 2.09048 2.19122 2.02237 2.06958 2.19107 2.02256 2.06955 -0.00066 -3.11935 -3.12523 0.03928 0.00095 -3.13873 3.12548 -0.01420 0.00081 3.11788 3.12412 -0.04199 -0.00094 3.13858 -3.12422 0.01530 0.00005 3.11805 0.00058 3.12879 -0.00028 -3.11663 -0.00034 -3.12836 0.05641 -3.08893 -2.94704 0.19080 -0.05656 3.08901 2.94835 -0.18927 0.03821 -3.09954 -0.03786 3.09966 3.10094 -1.02444 1.02261 -1.04612 1.11169 -3.12444 0.99680 -3.12858 -1.08152 -3.09899 1.02654 -1.02053 1.04774 -1.10992 3.12620 -0.99474 3.13079 1.08372 1.32178 -1.79381 -0.82796 2.33963 -2.86181 0.30579 -1.33420 1.77957 0.81527 -2.35414 2.84970 -0.31972 -0.00096 -3.13081 3.13897 0.00912 -3.14153 0.01404 0.00226 -3.12535 0.00080 3.13048 -3.13898 -0.00930 -3.14137 -0.01369 -0.00217 3.12551 -3.13658 -0.00875 -0.00939 3.11845 3.13648 0.00856 0.00949 -3.11843 -0.01295 3.13435 3.11555 -0.02034 0.01301 -3.13413 -3.11555 0.02049 -0.00122 3.08585 -3.12888 -0.04181 0.00128 -3.08577 3.12901 0.04197 0.01284 -3.07345 -3.13471 0.06218 -2.79140 0.34672 0.35599 -2.78907 -0.01298 3.07326 3.13441 -0.06253 2.79344 -0.34447 -0.35380 2.79148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.004763 0.001164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.412651e-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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 12 14 34 13 15 35 12 16 13 17 26 42 43 27 44 45 26 46 27 47 10 11 28 29 12 30 31 13 32 33 16 18 17 19 20 21 22 36 23 37 24 38 25 39 24 26 25 27 40 41 1.4058 1.4043 1.0183 1.4058 1.4043 1.0183 1.3459 1.4137 1.3459 1.4137 1.3998 1.0175 1.0172 1.3998 1.0175 1.0171 1.3209 1.041 1.3209 1.0409 1.5545 1.5545 1.1087 1.1049 1.5011 1.1092 1.1036 1.5011 1.1091 1.1036 1.4388 1.4028 1.4388 1.4028 1.4116 1.4116 1.4154 1.094 1.4155 1.094 1.4085 1.0938 1.4085 1.0938 1.4321 1.5009 1.4321 1.5009 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 13 13 15 12 13 26 26 42 27 27 44 26 27 10 10 10 11 11 28 9 9 9 12 12 30 9 9 9 13 13 32 1 1 3 2 2 4 1 1 16 2 2 17 3 3 14 4 4 15 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 5 5 7 6 6 8 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 27 27 27 14 34 34 15 35 35 16 17 42 43 43 44 45 45 46 47 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 3 10 10 4 11 11 16 18 18 17 19 19 14 20 20 15 21 21 22 36 36 23 37 37 24 38 38 25 39 39 24 26 26 25 27 27 22 40 40 23 41 41 7 22 22 8 23 23 107.852 125.9931 126.1462 107.8502 126.0006 126.1395 105.291 105.2893 120.0702 121.512 117.9633 120.0607 121.5394 117.9541 113.3934 113.3958 111.202 110.1651 109.2006 110.1294 109.1873 106.8475 113.1707 109.541 109.1601 110.3807 107.0328 107.3583 113.1306 109.5431 109.1453 110.393 107.0675 107.3666 112.024 122.7245 125.2369 112.0279 122.7249 125.2306 104.408 132.8023 122.7896 104.4071 132.7991 122.7937 110.425 130.1356 119.4351 110.4256 130.1425 119.4276 117.2923 124.4109 118.2921 117.2978 124.4215 118.2762 118.1835 120.2743 121.5373 118.1843 120.2774 121.5334 120.4256 117.5877 121.9859 120.4139 117.5796 122.0057 121.8676 118.3072 119.7517 121.8763 118.27 119.78 125.5523 115.8683 118.5792 125.5327 115.8922 118.5748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 14 14 34 34 12 12 34 34 15 15 35 35 13 13 35 35 16 16 12 12 17 17 13 13 42 42 43 43 44 44 45 45 46 46 47 47 11 11 11 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 9 9 30 30 31 31 9 9 32 32 33 33 1 1 18 18 1 1 16 16 2 2 19 19 2 2 17 17 3 3 14 14 4 4 15 15 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 26 26 18 18 24 24 19 19 27 27 19 19 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 22 22 22 22 23 23 23 23 23 23 23 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 12 12 16 16 13 13 17 17 26 26 26 26 27 27 27 27 26 26 27 27 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 3 10 3 10 16 18 16 18 4 11 4 11 17 19 17 19 1 10 14 20 2 11 15 21 7 22 7 22 8 23 8 23 5 22 6 23 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 3 1 3 1 3 2 4 2 4 2 4 3 20 3 20 22 36 22 36 4 21 4 21 23 37 23 37 24 38 24 38 25 39 25 39 24 26 24 26 25 27 25 27 22 40 22 40 23 41 23 41 20 40 20 40 5 7 5 7 21 41 21 41 6 8 6 -0.0597 -178.7333 -179.0319 2.2944 0.0684 -179.8269 179.0386 -0.8566 0.0442 178.631 178.9628 -2.4504 -0.0576 179.8264 -178.9743 0.9097 0.0222 178.6561 0.0228 179.2606 -0.0094 -178.5539 -0.0285 -179.247 3.2531 -176.9453 -168.8529 10.9487 -3.2225 176.9728 168.958 -10.8467 2.2007 -177.596 -2.1754 177.6246 177.6705 -58.6966 58.5916 -59.9389 63.6939 -179.0179 57.1149 -179.2523 -61.9641 -177.5607 58.8173 -58.4736 60.0281 -63.5939 179.1151 -56.9973 179.3807 62.0898 75.6901 -102.8044 -47.4803 134.0252 -164.0115 17.4939 -76.5078 101.8883 46.6456 -134.9582 163.2131 -18.3908 -0.0574 -179.3883 179.8512 0.5203 -179.9883 0.8167 0.1324 -179.0626 0.0541 179.3682 -179.8446 -0.5306 -179.9944 -0.7829 -0.1281 179.0834 -179.7164 -0.5067 -0.5367 178.6731 179.7007 0.487 0.5415 -178.6722 -0.7443 179.5888 178.5015 -1.1654 0.7509 -179.5702 -178.5106 1.1683 -0.0709 176.8026 -179.2701 -2.3967 0.0769 -176.7917 179.2801 2.4116 0.7375 -176.0919 -179.6106 3.56 -159.8398 19.9764 20.4989 -159.6849 -0.7495 176.0729 179.5862 -3.5915 160.1005 -19.7186 -20.2261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.25689999999975 AuxInfo=1/0/N:9,10,11,24,25,20,21,18,19,22,23,16,17,14,15,12,13,26,27,7,5,8,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,24.2,25.2/rA:47NNN2N2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s3s10;s2s4s11;s1;s2;s3s14;s4s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5s7s22;s6s8s23;s9;s9;s10;s10;s11;s11;s1;s2;s18;s19;s20;s21;s24;s25;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.216511 0.000000 2.222591 6.623146 0.000000 6.620190 2.222593 6.258601 0.000000 6.190380 11.865939 6.476518 12.041913 0.000000 11.853622 6.190307 12.039006 6.476546 16.461702 0.000000 5.249638 10.829031 6.328757 11.413880 2.336935 15.576469 0.000000 10.816828 5.249612 11.410443 6.328815 15.579122 2.336905 14.409600 0.000000 3.334559 3.308045 3.360323 3.332443 9.145439 9.115019 8.385572 8.355853 0.000000 2.478041 4.687188 2.494155 4.708533 8.444865 10.639706 7.714058 9.805616 1.543705 0.000000 4.698198 2.477995 4.716639 2.493938 10.655108 8.444705 9.822601 7.713975 1.531423 2.554637 0.000000 1.367050 5.737793 1.314244 5.743031 6.984570 11.442453 6.384388 10.613859 2.512415 1.474987 3.869162 0.000000 5.764607 1.350356 5.771078 1.294797 11.471143 6.952117 10.643377 6.355566 2.512417 3.891738 1.507676 5.023818 0.000000 1.371334 7.362685 2.278787 7.605034 4.862261 12.728762 4.189953 11.776688 4.433985 3.619179 5.887432 2.212186 6.876126 0.000000 7.357897 1.371387 7.605567 2.278954 12.736242 4.862111 11.783338 4.189823 4.404657 5.874853 3.619193 6.847944 2.182055 8.412002 0.000000 2.183471 7.549833 1.375954 7.378384 5.102137 12.813894 5.043399 12.098705 4.406044 3.581164 5.859572 2.135218 6.845623 1.392007 8.519270 0.000000 7.543538 2.183437 7.377205 1.376060 12.815839 5.102060 12.100341 5.043352 4.375873 5.848387 3.581041 6.816670 2.103500 8.516351 1.392046 8.394601 0.000000 2.530267 8.415271 3.608715 8.821384 3.742634 13.576611 2.796910 12.526914 5.694597 4.949453 7.144562 3.589811 8.063329 1.395356 9.436398 2.453304 9.638543 0.000000 8.408242 2.530128 8.821092 3.608687 13.584067 3.742699 12.532769 2.797010 5.665435 7.130223 4.949254 8.035142 3.560534 9.434862 1.395130 9.640739 2.453199 10.352402 0.000000 3.517801 8.787443 2.520502 8.460465 4.267538 13.774748 4.836767 13.173943 5.686725 4.927628 7.139861 3.516708 8.051758 2.412225 9.670353 1.405086 9.457992 2.844114 10.770694 0.000000 8.778068 3.517733 8.457465 2.520616 13.772014 4.267392 13.170694 4.836630 5.656518 7.128149 4.927499 8.022598 3.485899 9.663880 2.412159 9.455236 1.405069 10.764188 2.843987 10.417806 0.000000 3.716306 9.522818 4.150534 9.723484 2.483286 14.472275 2.403127 13.554967 6.711436 5.971637 8.205557 4.521546 9.089090 2.379025 10.469380 2.790727 10.558148 1.398697 11.395943 2.434791 11.599755 0.000000 9.513023 3.716290 9.721535 4.150604 14.474921 2.483231 13.555769 2.403129 6.681028 8.190982 5.971534 9.060148 4.489490 10.464433 2.378930 10.557699 2.790688 11.391684 1.398806 11.603532 2.434651 12.351000 0.000000 4.094205 9.688748 3.737564 9.566939 2.867094 14.565829 3.662931 13.854849 6.710535 5.965190 8.205940 4.495672 9.086368 2.751945 10.575879 2.411187 10.479841 2.436248 11.586847 1.400589 11.445486 1.396836 12.449503 0.000000 9.677822 4.094168 9.563647 3.737603 14.563633 2.867099 13.851390 3.662970 6.679587 8.192376 5.965030 9.056881 4.462986 10.568616 2.751885 10.477033 2.411133 11.579557 2.436315 11.446158 1.400436 12.445721 1.396858 12.387004 0.000000 4.978569 10.705326 5.604384 11.033674 1.393321 15.473522 1.320879 14.479701 8.042644 7.337140 9.531107 5.913019 10.371406 3.717961 11.630539 4.245774 11.796747 2.462291 12.470197 3.757810 12.821500 1.455129 13.429015 2.463622 13.592319 0.000000 10.694740 4.978544 11.031836 5.604447 15.477101 1.393272 14.480735 1.320887 8.012830 9.515775 7.337038 10.343078 5.881640 11.625324 3.717845 11.796585 4.245731 12.465666 2.462407 12.826153 3.757675 13.429396 1.455124 13.597029 2.463658 14.430100 0.000000 3.143302 3.111063 3.739369 3.708548 8.852025 8.812786 7.900110 7.861557 1.098147 2.172003 2.165221 2.765493 2.757605 4.253627 4.216801 4.508535 4.471993 5.354857 5.317447 5.797303 5.759803 6.455955 6.416910 6.643259 6.603939 7.688374 7.649914 0.000000 3.705260 3.682701 3.166333 3.135427 9.011517 8.980722 8.500659 8.471831 1.098384 2.170766 2.163335 2.734402 2.729885 4.545826 4.517748 4.243821 4.211723 5.819543 5.791796 5.367750 5.334490 6.659414 6.628901 6.472687 6.439865 8.020062 7.990621 1.756162 0.000000 2.640977 4.787123 3.311812 5.200808 8.774972 10.918275 7.798786 9.886285 2.170508 1.097002 2.788286 2.120758 4.194111 3.937281 6.089164 4.202411 6.261795 5.139702 7.276916 5.586896 7.613121 6.299864 8.447500 6.486502 8.594076 7.581319 9.719477 2.518160 3.074055 0.000000 3.312214 5.163075 2.674975 4.793645 8.965896 11.043919 8.434104 10.368150 2.166644 1.097017 2.766258 2.103608 4.159739 4.278303 6.288470 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4.688338 14.113646 5.946948 15.150593 3.521228 16.283327 0.000000 6.283272 11.627196 6.273300 11.926422 1.017155 15.825677 3.320036 15.418357 8.985883 8.423284 10.533729 6.935422 11.295317 4.902421 12.491783 4.900833 12.647548 3.982779 13.284493 3.912029 13.613221 2.639163 14.190912 2.598023 14.340081 2.117187 15.147786 8.768063 8.680357 8.949413 8.849199 10.958200 10.865439 6.869843 11.435665 4.484369 13.371261 4.416566 13.903283 2.069391 15.183060 1.743733 0.000000 12.534098 7.102967 13.112386 7.522128 16.723809 1.017535 16.126703 2.684739 10.044051 11.588186 9.464662 12.354772 7.987538 13.444739 5.776952 13.767980 6.111162 14.142885 4.565035 14.789785 5.309468 15.125197 3.398870 15.424359 3.907647 15.988080 2.102777 9.689835 9.868272 11.896647 12.020618 9.839319 10.005163 12.207552 7.500254 14.095403 4.688420 15.181084 5.947338 16.303575 3.522008 17.422528 16.577489 0.000000 11.615363 6.285978 11.941287 6.274924 15.821580 1.017142 15.402719 3.320158 8.987024 10.534881 8.425577 11.296614 6.937707 12.486531 4.904594 12.658010 4.902192 13.273163 3.984991 13.631183 3.911958 14.188388 2.639936 14.351223 2.597184 15.139872 2.117414 8.768397 8.680407 10.959799 10.866979 8.950755 8.853346 11.410801 6.872941 13.348878 4.486809 13.931511 4.415553 15.199219 2.066196 16.570909 15.592668 1.743639 0.000000 6.321909 11.716502 7.422327 12.640027 2.555020 16.129786 1.040975 15.219573 9.441061 8.858503 10.915690 7.494839 11.705138 5.242892 12.717640 6.089397 13.242962 3.845567 13.346007 5.791442 14.370898 3.343559 14.453933 4.527825 14.927565 1.979959 15.255037 8.913770 9.512305 8.994191 9.577802 11.024979 11.495327 6.415390 11.229115 3.422375 13.154479 6.708189 14.895063 4.679428 15.877106 2.402871 3.553937 16.796984 16.120587 0.000000 11.714424 6.321033 12.659095 7.422245 16.144188 2.554675 15.220736 1.040945 9.444884 10.919392 8.857779 11.712170 7.494242 12.723491 5.242360 13.261130 6.089474 13.348739 3.844930 14.396564 5.791933 14.465526 3.343563 14.949776 4.528442 15.263889 1.979984 8.919442 9.516631 11.028038 11.497743 8.990567 9.576335 11.214905 6.413986 13.147742 3.420918 14.928086 6.708862 15.903857 4.681170 16.810327 16.139039 2.402119 3.553861 15.875484 0.000000 0.3732674 0.0486295 0.0455130 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= 281 281 281 281 281 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 14005 LenP2D= 43048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.94D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 281 281 281 281 281 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1172.00207971546 -1172.16569061829 -0.163610902832 -1172.31753044616 -0.151839827864 -1171.42046297710 0.897067469059 -1172.41146019936 -0.990997222259 -1172.49386623122 -0.082406031867 -1172.49658516748 -0.002718936259 -1172.49661106204 -0.000025894562 -1172.49668356716 -0.000072505120 -1172.49710433302 -0.000420765859 -1172.49710870896 -0.000004375942 -1172.49710457412 0.000004134841 -1172.49711044044 -0.000005866316 -1172.49711060833 -0.000000167892 -1172.49711061082 -0.000000002484 -1172.49711061147 -0.000000000652 -1172.49711061147 0.000000000003 -1172.49711061154 -0.000000000076 -1172.49711061 18 1.168797189404e+03 -6.939881529427e+03 2.493692937278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. 5.28657265e-02 4.92874257e-01 -1.70574994e-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 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005546446 0.015443903 -0.028049181 0.002991977 0.023794503 -0.030617992 0.006394484 -0.025093742 0.027864604 0.004984883 -0.024576331 0.041453088 -0.001021864 -0.008711439 0.014176512 0.001214965 -0.008739844 0.014052183 0.012156531 -0.004754157 -0.007278216 -0.012063159 -0.005112953 -0.007411757 -0.004475622 0.001652654 0.002449614 0.010565286 -0.006826574 -0.000236898 0.006812935 -0.000104698 0.004762314 0.021401000 -0.013178894 -0.012402163 -0.063647013 -0.035037681 -0.034336670 -0.017391761 0.025340508 -0.015042293 0.021491140 0.028567732 -0.014840059 -0.021315228 -0.005192877 0.034630717 0.026798163 -0.002936599 0.038550243 0.010459426 -0.003511146 -0.007332567 -0.010317191 -0.003803862 -0.006956807 -0.002573239 -0.001720237 0.005234336 0.002200939 -0.001613430 0.004862828 -0.005342148 0.007319360 -0.004231853 0.005588347 0.006982300 -0.004144970 0.009997959 -0.020183244 0.017331138 -0.009744169 -0.019745409 0.017106820 -0.018865814 0.024401031 -0.013908075 0.018449021 0.025021080 -0.013576927 -0.000062823 0.006809501 -0.002267880 -0.000090835 -0.001085407 0.004269173 0.000005200 0.000010290 -0.007770547 -0.000172820 -0.003985528 0.003060334 0.000040110 -0.000211484 -0.007724746 0.000291255 -0.003934147 0.002819968 0.002017396 0.001405329 -0.005303206 -0.002283850 0.000428161 -0.004302846 -0.006890637 0.007363707 -0.002431173 0.006856036 0.007395822 -0.002497308 0.001579473 -0.004168608 0.004319523 -0.001609239 -0.004120842 0.004295610 -0.005685181 0.002739393 0.002831769 0.005694017 0.002811713 0.002841489 -0.000038380 0.001850076 -0.002636660 0.001258809 -0.003236078 0.003265624 -0.000033777 0.001761024 -0.002614355 -0.001220756 -0.003266432 0.003271727 -0.007990510 0.011856180 -0.007761588 0.008040217 0.011897376 -0.007772877 0.063647013 0.013889642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1172.53066256265 -1172.53070775270 -0.000045190054 -1172.53070703661 0.000000716088 -1172.53070803201 -0.000000995392 -1172.53070811411 -0.000000082107 -1172.53070812552 -0.000000011409 -1172.53070812574 -0.000000000220 -1172.53070812584 -0.000000000093 -1172.53070812589 -0.000000000053 -1172.53070813 9 1.166882683802e+03 -6.875264058801e+03 2.462683847631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15915 0.83108 0.82790 0.74212 1.02899 1.04354 1.04763 0.24474 0.24637 0.28900 1.15915 0.83108 0.82793 0.74207 1.02944 1.04531 1.04535 0.24511 0.25016 0.28500 1.15982 0.83024 0.88995 0.76583 0.89695 1.02454 0.98473 0.04186 0.26860 0.18980 1.15982 0.83024 0.88991 0.76588 0.89761 1.02174 0.98694 0.04453 0.26847 0.18721 1.15909 0.83136 0.81828 0.73026 1.06999 1.10135 0.97300 0.35630 0.40875 0.20945 1.15909 0.83136 0.81826 0.73027 1.06937 1.10271 0.97231 0.35539 0.41077 0.20842 1.15981 0.83039 0.88481 0.79604 0.97159 0.92688 1.01759 0.29866 0.18379 0.31464 1.15981 0.83039 0.88477 0.79603 0.97100 0.92752 1.01763 0.29641 0.18696 0.31400 1.17433 0.81422 0.72828 0.61486 0.82989 0.88226 0.93109 0.05062 0.13759 0.22652 1.17422 0.81418 0.72103 0.66981 0.85248 0.91383 0.92549 0.07089 0.18114 0.18753 1.17422 0.81418 0.72105 0.66993 0.85252 0.91386 0.92534 0.07129 0.18129 0.18728 1.17444 0.81399 0.77501 0.32330 0.89534 0.80433 0.83195 -0.01810 0.08407 0.14295 1.17444 0.81399 0.77499 0.32327 0.89459 0.80447 0.83262 -0.01791 0.08534 0.14108 1.17431 0.81394 0.75960 0.29063 0.82990 0.91496 0.85766 0.00065 -0.00759 0.04602 1.17431 0.81394 0.75958 0.29073 0.83096 0.91343 0.85815 0.00051 -0.00379 0.04241 1.17434 0.81394 0.76255 0.39871 0.87786 0.83446 0.88759 0.00386 0.12439 0.12632 1.17434 0.81394 0.76256 0.39851 0.87677 0.83402 0.88911 0.00491 0.12560 0.12397 1.17431 0.81398 0.74292 0.60904 0.86621 0.87766 0.89120 0.14392 0.19005 0.22453 1.17431 0.81398 0.74291 0.60921 0.86553 0.87572 0.89382 0.14306 0.19045 0.22485 1.17436 0.81405 0.74898 0.56587 0.86661 0.87742 0.87639 0.09899 0.14663 0.20143 1.17436 0.81405 0.74896 0.56598 0.86613 0.87537 0.87895 0.09895 0.14770 0.20070 1.17435 0.81397 0.75543 0.43744 0.87006 0.85854 0.87408 -0.07560 -0.01604 -0.09230 1.17435 0.81397 0.75541 0.43755 0.86947 0.85742 0.87578 -0.07238 -0.01158 -0.10012 1.17436 0.81408 0.74671 0.55573 0.89114 0.86412 0.86243 0.20924 0.10483 0.15488 1.17436 0.81408 0.74671 0.55563 0.89055 0.86280 0.86437 0.20912 0.10760 0.15157 1.17452 0.81399 0.78247 0.27523 0.81806 0.84928 0.84695 0.17436 0.13929 0.06985 1.17452 0.81399 0.78248 0.27508 0.81891 0.84775 0.84760 0.17361 0.14053 0.06919 0.51513 0.29289 0.51109 0.22507 0.51073 0.27570 0.50828 0.23648 0.51079 0.27594 0.50828 0.23663 0.49088 0.20148 0.49086 0.20144 0.50611 0.20430 0.50607 0.20410 0.51311 0.23837 0.51311 0.23837 0.51738 0.26613 0.51742 0.26671 0.49471 0.19325 0.49348 0.18997 0.49471 0.19321 0.49351 0.19001 0.50625 0.28340 0.50625 0.28334 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 N N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.460519 -0.460599 -0.052308 -0.052354 -0.657839 -0.657961 -0.384219 -0.384533 -0.389657 -0.510600 -0.510950 0.172715 0.173128 0.319924 0.319767 -0.004024 -0.003735 -0.533805 -0.533830 -0.370734 -0.371152 0.400089 0.400116 -0.377525 -0.376773 0.055995 0.056329 0.191978 0.263838 0.213570 0.255238 0.213268 0.255087 0.307649 0.307704 0.289593 0.289830 0.248525 0.248513 0.216484 0.215864 0.312045 0.316552 0.312083 0.316486 0.210346 0.210404 0.00000 9.44588053e-03 1.50980066e+00 2.33382954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0240 3.8375 0.5932 3.8832 -127.4865 -154.6064 -148.2527 0.0015 -0.0840 16.0706 15.9621 -11.1579 -4.8042 0.0015 -0.0840 16.0706 -0.4638 66.3943 22.3843 -0.3999 340.2912 374.7557 1.1838 -4.5497 12.4750 -0.0924 -20814.3379 -2699.2143 -969.4217 18.4942 -9.6859 7.5090 88.1968 -9.8298 59.3242 -3708.7876 -4325.1059 -647.4722 652.1898 -5.5202 5.8590 0 -1172.5307081 6.249E-9 1.689E-5 11.8673981,-8.2956284,-3.5717697,0.0010848,-0.0624792,11.9480626 C01 [X(C19H20N8)] 0.0094459 1.5098007 0.233383 @ -0.000035558 -0.000042050 -0.000044795 0.000041316 -0.000010302 -0.000031507 -0.000009308 -0.000023476 0.000003203 0.000000302 -0.000004882 0.000016674 0.000013690 -0.000016744 0.000001272 -0.000012054 -0.000011252 0.000013914 0.000016843 0.000015954 -0.000007761 -0.000022311 -0.000003250 -0.000013282 -0.000010541 -0.000011466 0.000013487 0.000000324 -0.000013045 -0.000025902 0.000003767 -0.000019044 -0.000041863 0.000028369 0.000038321 0.000004474 -0.000025712 0.000019349 -0.000007496 0.000001195 0.000034761 0.000009266 -0.000006764 0.000014350 -0.000004859 0.000004192 0.000005247 0.000016819 0.000009200 -0.000000286 0.000008904 0.000031132 -0.000028838 -0.000011396 -0.000027442 0.000001554 -0.000000107 0.000003714 -0.000016357 0.000002043 -0.000005109 -0.000007251 -0.000009150 -0.000007171 -0.000013329 0.000032981 -0.000005323 -0.000002113 0.000032562 -0.000021615 0.000049509 -0.000033655 0.000038903 -0.000000186 -0.000016605 -0.000017369 -0.000028171 -0.000011445 0.000039061 -0.000029118 -0.000020452 -0.000003901 0.000006713 -0.000001374 0.000000986 0.000001902 -0.000004268 0.000005326 0.000011621 0.000007403 -0.000000122 -0.000003479 -0.000003912 0.000003156 0.000003201 0.000016129 -0.000002460 -0.000002657 0.000005670 0.000008714 0.000015456 0.000012672 -0.000017078 0.000013590 0.000020879 -0.000012361 0.000011928 0.000005451 0.000006978 0.000006923 0.000002443 0.000000363 -0.000003122 -0.000002708 -0.000000360 -0.000006437 -0.000004022 0.000007135 -0.000001888 0.000011994 -0.000005761 0.000027462 0.000009869 -0.000007648 0.000010297 0.000006185 -0.000002547 -0.000005800 0.000014369 0.000007575 0.000005498 0.000004476 -0.000013555 -0.000009771 0.000008622 -0.000006028 0.000006293 0.000006331 0.000005860 0.000014385 0.000008469 340.25689999999975 AuxInfo=1/0/N:9,10,11,24,25,20,21,18,19,22,23,16,17,14,15,12,13,26,27,7,5,8,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,24.2,25.2/rA:47NNN2N2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s3s10;s2s4s11;s1;s2;s3s14;s4s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5s7s22;s6s8s23;s9;s9;s10;s10;s11;s11;s1;s2;s18;s19;s20;s21;s24;s25;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000149378 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H20N8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.25689999999975 0 1 AuxInfo=1/0/N:9,10,11,24,25,20,21,18,19,22,23,16,17,14,15,12,13,26,27,7,5,8,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,24.2,25.2/rA:47NNN2N2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s3s10;s2s4s11;s1;s2;s3s14;s4s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5s7s22;s6s8s23;s9;s9;s10;s10;s11;s11;s1;s2;s18;s19;s20;s21;s24;s25;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21583.inp" -scrdir="/scratch/" chk=000149378-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 000149378 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 14 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000051 0.000017 0.025026 0.010185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.577283e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2073.1668242826 310 728 310 95 95 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.25689999999975 AuxInfo=1/0/N:9,10,11,24,25,20,21,18,19,22,23,16,17,14,15,12,13,26,27,7,5,8,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,24.2,25.2/rA:47NNN2N2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s3s10;s2s4s11;s1;s2;s3s14;s4s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5s7s22;s6s8s23;s9;s9;s10;s10;s11;s11;s1;s2;s18;s19;s20;s21;s24;s25;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.128386 0.000000 2.281850 6.769281 0.000000 6.752441 2.281862 6.609045 0.000000 6.198858 11.685540 6.516563 12.164509 0.000000 11.675542 6.199876 12.179707 6.517385 15.991660 0.000000 5.300223 10.822343 6.405393 11.696494 2.419582 15.424820 0.000000 10.819537 5.299101 11.714174 6.405258 15.436837 2.419357 14.523622 0.000000 3.295224 3.301592 3.506443 3.498756 9.102468 9.103640 8.451277 8.454605 0.000000 2.551766 4.717592 2.529048 4.829156 8.506398 10.649058 7.829698 9.929117 1.554500 0.000000 4.712739 2.551721 4.835264 2.528949 10.647910 8.507254 9.925918 7.828851 1.554543 2.565345 0.000000 1.405845 5.767117 1.345879 5.954152 7.021296 11.438779 6.461721 10.763310 2.550726 1.501130 3.915585 0.000000 5.759450 1.405808 5.962323 1.345867 11.436691 7.022213 10.757143 6.460980 2.550156 3.915146 1.501111 5.097454 0.000000 1.404253 7.339687 2.342718 7.829655 4.844811 12.599532 4.213519 11.861501 4.466241 3.710485 5.955139 2.271282 6.947504 0.000000 7.333581 1.404276 7.843178 2.342729 12.602612 4.845662 11.856828 4.212786 4.468248 5.956819 3.710422 6.950678 2.271243 8.461330 0.000000 2.246688 7.657832 1.413672 7.722545 5.107474 12.875969 5.091799 12.364043 4.529526 3.658795 5.982947 2.193943 7.023687 1.438817 8.717906 0.000000 7.642648 2.246709 7.726947 1.413654 12.864253 5.108211 12.347522 5.091845 4.524838 5.979094 3.658684 7.018499 2.193895 8.707037 1.438839 8.726416 0.000000 2.572335 8.349358 3.676514 9.020774 3.712656 13.350529 2.821065 12.547115 5.711374 5.054472 7.205748 3.657858 8.111036 1.402837 9.434395 2.494860 9.791681 0.000000 8.345651 2.572286 9.037639 3.676504 13.358928 3.713489 12.545572 2.820074 5.714990 7.208929 5.054356 8.116697 3.657768 9.437709 1.402795 9.806600 2.494891 10.290486 0.000000 3.586848 8.941810 2.562014 8.872445 4.300693 13.906148 4.893441 13.522286 5.843488 5.007370 7.288857 3.581441 8.279934 2.461551 9.930158 1.411640 9.865132 2.892720 10.998250 0.000000 8.922399 3.586823 8.873564 2.562068 13.886981 4.300990 13.498853 4.894022 5.836784 7.283045 5.007298 8.271461 3.581419 9.914287 2.461474 9.860899 1.411639 10.977364 2.892644 10.919301 0.000000 3.777803 9.526676 4.226539 10.006236 2.458745 14.331955 2.427781 13.677733 6.783122 6.085243 8.306994 4.604069 9.204935 2.406729 10.550088 2.831469 10.802676 1.415435 11.417967 2.482920 11.920504 0.000000 9.517343 3.777870 10.019025 4.226703 14.331543 2.459056 13.667918 2.427771 6.783548 8.307455 6.085259 9.206241 4.604131 10.547007 2.406795 10.812281 2.831662 11.410537 1.415472 11.936177 2.483000 12.466050 0.000000 4.155183 9.780457 3.784429 9.931474 2.904149 14.586669 3.718032 14.124813 6.827890 6.053235 8.331782 4.561293 9.269494 2.784011 10.765260 2.419660 10.827887 2.471358 11.733289 1.408506 11.887107 1.432141 12.701287 0.000000 9.764105 4.155091 9.937160 3.784464 14.573419 2.904184 14.104903 3.718781 6.823863 8.328247 6.053115 9.264502 4.561217 10.753515 2.783879 10.828803 2.419679 11.716356 2.471214 11.893194 1.408516 12.690672 1.432103 12.765637 0.000000 5.057958 10.678667 5.724040 11.309078 1.399812 15.247963 1.320884 14.535619 8.117600 7.481815 9.641273 6.027065 10.478440 3.771403 11.672296 4.332268 12.018833 2.494745 12.436769 3.862986 13.119593 1.500882 13.489548 2.565322 13.800720 0.000000 10.671400 5.057887 11.324557 5.724206 15.252250 1.399772 14.528540 1.320910 8.119329 9.642940 7.481727 10.481787 6.027045 11.672022 3.771389 12.031760 4.332482 12.432219 2.494691 13.139411 3.863220 13.493281 1.500908 13.815718 2.565557 14.420413 0.000000 3.065735 3.074182 3.926393 3.918247 8.797494 8.798599 7.961564 7.966756 1.108674 2.198603 2.198182 2.817123 2.816543 4.278343 4.281165 4.666532 4.661310 5.354891 5.359913 6.000963 5.993388 6.533628 6.534496 6.796118 6.791597 7.753356 7.755880 0.000000 3.630843 3.638289 3.364110 3.351044 8.909714 8.910148 8.538286 8.541788 1.104923 2.183365 2.183231 2.778909 2.777084 4.548525 4.550091 4.380893 4.372337 5.789471 5.793407 5.555908 5.544007 6.702140 6.701290 6.594024 6.586383 8.058778 8.059983 1.777662 0.000000 2.797569 4.852594 3.312780 5.284137 8.920839 10.982315 7.973272 10.041281 2.190914 1.109154 2.794200 2.154831 4.209135 4.084415 6.195766 4.282847 6.381486 5.323457 7.398513 5.656171 7.745766 6.466885 8.590696 6.591976 8.729057 7.788653 9.882085 2.556734 3.098636 0.000000 3.404522 5.217477 2.621829 4.867881 9.018725 11.050464 8.540223 10.485584 2.181863 1.103603 2.785245 2.107572 4.175047 4.360112 6.370052 3.964110 6.159150 5.751926 7.701931 5.174499 7.387241 6.627475 8.700047 6.374437 8.552274 8.082102 10.103199 3.102303 2.520281 1.782849 0.000000 4.849603 2.793031 5.287567 3.316813 10.980937 8.920354 10.038509 7.969881 2.190951 2.795206 1.109116 4.209571 2.154941 6.194382 4.082688 6.383386 4.284998 7.396053 5.320684 7.748630 5.659446 8.589718 6.466155 8.730507 6.593605 9.880355 7.786937 2.555588 3.098542 2.565030 3.118358 0.000000 5.213600 3.403407 4.872833 2.624456 11.049392 9.020655 10.483630 8.538582 2.181724 2.784083 1.103621 4.175022 2.108024 6.368758 4.360024 6.162356 3.965676 7.699578 5.751444 7.392250 5.176640 8.699894 6.627940 8.555441 6.375814 10.102122 8.082195 3.101905 2.520746 3.115190 2.547960 1.782929 0.000000 1.018291 5.805847 3.253615 6.761639 6.666403 11.383900 5.433730 10.340738 3.382290 2.850099 4.666483 2.167011 5.641938 2.166964 7.054511 3.239287 7.544140 2.965340 7.976724 4.533216 8.866382 4.325382 9.224571 4.941723 9.609315 5.426794 10.308355 2.885685 3.929722 2.787347 3.856008 4.627562 5.331623 0.000000 5.815942 1.018309 6.785612 3.253665 11.406724 6.667441 10.355291 5.431990 3.395252 4.676737 2.850226 5.657537 2.167062 7.071275 2.166939 7.568375 3.239298 7.992063 2.965192 8.894783 4.533146 9.245406 4.325323 9.636001 4.941539 10.327790 5.426523 2.904157 3.945255 4.633995 5.339422 2.778720 3.853748 5.340672 0.000000 2.977980 8.431503 4.555810 9.363485 4.001998 13.348705 2.452820 12.386765 6.082291 5.528677 7.521540 4.275233 8.364266 2.213416 9.525567 3.507425 10.035755 1.093954 10.277570 3.985727 11.246019 2.160554 11.449677 3.450007 11.885191 2.654588 12.382846 5.552707 6.281709 5.639990 6.350580 7.602696 8.134000 2.999907 7.957185 0.000000 8.434251 2.978071 9.385569 4.555893 13.367760 4.002687 12.394236 2.450684 6.089503 7.527994 5.528718 8.375081 4.275273 9.536359 2.213487 10.057442 3.507518 10.285996 1.093959 11.274167 3.985652 11.466039 2.160416 11.910514 3.449793 12.397044 2.654184 5.562592 6.290680 7.607295 8.138899 5.635391 6.349456 7.947955 2.999888 10.156800 0.000000 4.424115 9.394736 2.877563 9.064042 4.967420 14.273498 5.860994 14.036796 6.253168 5.406190 7.612609 4.118001 8.603323 3.458196 10.330122 2.178532 10.116562 3.986421 11.452720 1.093809 11.102577 3.479328 12.314933 2.189059 12.148109 4.752562 13.566956 6.570953 5.854368 6.138125 5.358164 8.148612 7.566238 5.416372 9.449769 5.079306 11.818027 0.000000 9.370679 4.424164 9.059273 2.877720 14.244896 4.967410 14.006369 5.861807 6.243397 7.603928 5.406251 8.590184 4.118095 10.308084 3.458159 10.105495 2.178556 11.425224 3.986338 11.094822 1.093801 12.291510 3.479342 12.133794 2.189021 13.539059 4.752760 6.560006 5.837394 8.144168 7.558694 6.143342 5.361281 9.418031 5.416385 11.783971 5.079223 11.171485 0.000000 5.246852 10.805121 4.698718 10.864743 2.604731 15.471104 4.052884 15.091798 7.845766 7.065494 9.339605 5.588371 10.263820 3.878760 11.752673 3.407328 11.763958 3.458748 12.716150 2.156100 12.775804 2.193094 13.641348 1.095887 13.663108 2.790434 14.749268 7.849857 7.548858 7.627008 7.307726 9.770799 9.511386 6.034425 10.690975 4.343538 12.914128 2.500822 12.976005 0.000000 10.786312 5.246708 10.867985 4.698416 15.452995 2.604687 15.067723 4.054784 7.840352 9.334686 7.065153 10.256663 5.588083 11.737847 3.878627 11.761928 3.407085 12.695636 3.458847 12.778763 2.155704 13.626857 2.193372 13.659515 1.095892 14.729935 2.791333 7.843921 7.539003 9.768615 9.506817 7.629235 7.308991 10.662143 6.034249 12.885145 4.343634 12.987542 2.500149 14.525753 0.000000 7.102378 12.543364 7.521402 13.096224 1.017534 16.721700 2.685272 16.137661 10.042569 9.464120 11.586756 7.986908 12.352009 5.776432 13.446741 6.110494 13.754970 4.564621 14.150144 5.308950 14.768896 3.398676 15.123224 3.907276 15.409232 2.102910 15.990787 9.688267 9.867187 9.840491 10.003676 11.895201 12.019374 7.499780 12.229907 4.688339 14.113646 5.946947 15.150592 3.521227 16.283326 0.000000 6.283272 11.627196 6.273300 11.926422 1.017155 15.825677 3.320036 15.418357 8.985884 8.423284 10.533729 6.935423 11.295317 4.902422 12.491783 4.900833 12.647548 3.982780 13.284494 3.912030 13.613221 2.639163 14.190912 2.598023 14.340081 2.117188 15.147786 8.768063 8.680357 8.949414 8.849200 10.958200 10.865439 6.869843 11.435666 4.484370 13.371262 4.416565 13.903283 2.069391 15.183060 1.743733 0.000000 12.534098 7.102966 13.112385 7.522128 16.723809 1.017535 16.126703 2.684739 10.044050 11.588186 9.464662 12.354772 7.987537 13.444738 5.776952 13.767980 6.111161 14.142884 4.565034 14.789784 5.309468 15.125197 3.398870 15.424358 3.907646 15.988080 2.102776 9.689835 9.868272 11.896647 12.020617 9.839319 10.005162 12.207552 7.500254 14.095403 4.688420 15.181084 5.947338 16.303575 3.522008 17.422527 16.577489 0.000000 11.615362 6.285977 11.941287 6.274923 15.821579 1.017142 15.402719 3.320158 8.987023 10.534881 8.425577 11.296614 6.937707 12.486530 4.904594 12.658010 4.902192 13.273162 3.984990 13.631183 3.911958 14.188388 2.639936 14.351223 2.597183 15.139871 2.117414 8.768396 8.680406 10.959798 10.866979 8.950755 8.853346 11.410800 6.872940 13.348877 4.486808 13.931511 4.415553 15.199218 2.066195 16.570908 15.592668 1.743639 0.000000 6.321908 11.716501 7.422327 12.640026 2.555020 16.129785 1.040975 15.219574 9.441061 8.858502 10.915690 7.494839 11.705139 5.242892 12.717640 6.089397 13.242962 3.845567 13.346008 5.791442 14.370898 3.343558 14.453933 4.527825 14.927565 1.979959 15.255038 8.913769 9.512304 8.994191 9.577802 11.024979 11.495327 6.415390 11.229116 3.422375 13.154479 6.708189 14.895063 4.679428 15.877106 2.402872 3.553937 16.796983 16.120586 0.000000 11.714424 6.321034 12.659095 7.422245 16.144187 2.554675 15.220736 1.040945 9.444883 10.919392 8.857779 11.712170 7.494242 12.723491 5.242360 13.261131 6.089474 13.348739 3.844929 14.396564 5.791933 14.465526 3.343563 14.949776 4.528442 15.263889 1.979984 8.919442 9.516631 11.028038 11.497742 8.990567 9.576334 11.214905 6.413986 13.147741 3.420918 14.928086 6.708862 15.903857 4.681170 16.810327 16.139040 2.402119 3.553861 15.875484 0.000000 C19H20N8 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 0 340.25689999999975 AuxInfo=1/0/N:9,10,11,24,25,20,21,18,19,22,23,16,17,14,15,12,13,26,27,7,5,8,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,24.2,25.2/rA:47NNN2N2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s3s10;s2s4s11;s1;s2;s3s14;s4s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5s7s22;s6s8s23;s9;s9;s10;s10;s11;s11;s1;s2;s18;s19;s20;s21;s24;s25;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3732674 0.0486294 0.0455130 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= 20503 NPrTT= 105738 LenC2= 14005 LenP2D= 43048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.94D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 281 281 281 281 281 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1172.06041826269 -1172.02202235539 0.038395907300 -1172.38496285295 -0.362940497566 -1172.44693136479 -0.061968511836 -1172.52356366833 -0.076632303544 -1172.52916735940 -0.005603691064 -1172.53030646918 -0.001139109783 -1172.53034686358 -0.000040394402 -1172.53038061188 -0.000033748297 -1172.53070012908 -0.000319517197 -1172.53070683895 -0.000006709873 -1172.53070588202 0.000000956929 -1172.53070712729 -0.000001245265 -1172.53070716007 -0.000000032787 -1172.53070716253 -0.000000002459 -1172.53070716292 -0.000000000384 -1172.53070716306 -0.000000000142 -1172.53070716304 0.000000000014 -1172.53070716 18 1.166882697387e+03 -6.875264109902e+03 2.462683881070e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 550000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 6.73D+02 1.12D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.89D+02 2.28D+00. 141 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 7.47D-01 6.37D-02. 141 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 3.84D-04 1.35D-03. 101 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 7.41D-08 2.06D-05. 9 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.18D-11 2.12D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 3.83D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.53D-14 Solved reduced A of dimension 677 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.793 0.372 249.951 -0.329 -33.774 221.678 570.828 1.158 474.276 -1.010 -127.700 510.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5510.400S 2017-07-30T19:02:37.000+02:00 -14.05559 -14.05551 -14.01464 -14.01460 -13.98819 -13.98815 -13.96031 -13.96028 -9.97627 -9.97620 -9.97430 -9.97424 -9.94656 -9.94653 -9.92850 -9.92844 -9.92086 -9.92076 -9.91776 -9.91748 -9.91741 -9.90808 -9.90801 -9.90761 -9.90760 -9.90645 -9.90641 -0.93797 -0.93780 -0.86443 -0.86438 -0.80770 -0.80763 -0.77745 -0.77618 -0.76924 -0.76799 -0.74435 -0.70408 -0.67774 -0.67767 -0.67448 -0.64829 -0.59544 -0.57558 -0.57288 -0.57265 -0.56387 -0.54511 -0.54287 -0.51937 -0.51891 -0.49850 -0.49662 -0.48354 -0.48024 -0.46750 -0.46116 -0.44310 -0.43950 -0.42395 -0.42146 -0.41651 -0.40522 -0.39544 -0.39245 -0.38974 -0.38627 -0.38567 -0.37477 -0.36787 -0.35703 -0.34600 -0.34082 -0.33496 -0.33267 -0.32732 -0.32722 -0.31520 -0.31501 -0.30847 -0.29245 -0.29063 -0.27092 -0.26986 -0.22010 -0.21951 -0.21274 -0.20906 -0.20887 -0.20850 -0.20385 -0.20358 -0.19083 -0.18989 -0.06536 -0.05989 -0.03438 -0.03287 -0.00601 0.00398 0.03716 0.03849 0.03975 0.04483 0.05167 0.05185 0.08483 0.08890 0.09126 0.09274 0.10711 0.10734 0.11319 0.11479 0.11722 0.11941 0.12902 0.12958 0.13244 0.14395 0.14830 0.15104 0.15467 0.15826 0.16845 0.16861 0.17763 0.18172 0.19208 0.19265 0.19818 0.20228 0.20850 0.21328 0.21497 0.21977 0.22505 0.23113 0.23359 0.24422 0.24761 0.25000 0.25406 0.26608 0.27052 0.27878 0.28313 0.29141 0.29275 0.29579 0.30356 0.30878 0.31404 0.32095 0.32158 0.33224 0.33846 0.33913 0.33930 0.34735 0.34969 0.35713 0.36097 0.36108 0.36499 0.37120 0.37895 0.38097 0.38594 0.38665 0.38929 0.38952 0.39809 0.40292 0.40512 0.40989 0.41157 0.41560 0.41710 0.41788 0.41849 0.42461 0.42677 0.43336 0.43669 0.44499 0.45193 0.45781 0.46738 0.47965 0.48116 0.48410 0.49069 0.49193 0.50080 0.50601 0.50787 0.52426 0.52435 0.53177 0.53731 0.55282 0.55520 0.56229 0.58417 0.58502 0.59954 0.60953 0.61029 0.61400 0.62566 0.62936 0.63445 0.64111 0.64194 0.64505 0.66128 0.66359 0.67732 0.68361 0.70164 0.71877 0.72094 0.72493 0.76307 0.76559 0.77652 0.78165 0.80673 0.80856 0.82576 0.83441 0.85969 0.86249 0.89604 0.91032 0.91525 0.93082 0.93330 0.93844 0.94701 0.94879 0.95289 0.96762 0.98116 0.98402 0.98636 0.99018 0.99289 1.00252 1.03300 1.03504 1.04121 1.07748 1.08052 1.08462 1.08535 1.08811 1.08869 1.11607 1.12340 1.14043 1.15315 1.15362 1.19532 1.21063 1.21989 1.27195 1.30936 1.31543 1.33805 1.34227 1.37959 1.43931 1.44030 1.44960 1.46052 1.46802 1.47710 1.47760 1.49526 1.52483 22.31964 22.33956 22.43943 22.50454 22.52386 22.53484 22.57512 22.57545 22.59274 22.60819 22.61100 22.65203 22.65979 22.66012 22.67762 22.72406 22.72572 22.78505 22.78505 31.44373 31.44400 31.49143 31.49207 31.55214 31.55220 31.56589 31.56902 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 N N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.460521 -0.460599 -0.052309 -0.052352 -0.657840 -0.657959 -0.384218 -0.384533 -0.389654 -0.510603 -0.510953 0.172719 0.173124 0.319923 0.319775 -0.004025 -0.003735 -0.533805 -0.533831 -0.370732 -0.371158 0.400086 0.400115 -0.377525 -0.376769 0.055996 0.056326 0.191977 0.263839 0.213571 0.255238 0.213270 0.255088 0.307649 0.307703 0.289593 0.289830 0.248524 0.248513 0.216484 0.215864 0.312045 0.316553 0.312082 0.316485 0.210346 0.210404 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 N N N N N N N N C C C C C C C C C C C C C C C C C C C -0.152872 -0.152896 -0.052309 -0.052352 -0.029243 -0.029392 -0.173872 -0.174129 0.066162 -0.041794 -0.042595 0.172719 0.173124 0.319923 0.319775 -0.004025 -0.003735 -0.244212 -0.244001 -0.122208 -0.122645 0.400086 0.400115 -0.161041 -0.160905 0.055996 0.056326 0.00000 7.92002684e-03 1.51020899e+00 2.30724299e-01 3.81792938e+02 3.72265426e-01 2.49951037e+02 -3.29362340e-01 -3.37744446e+01 2.21678225e+02 -0.0008 -0.0006 0.0010 2.3967 3.4002 5.6850 10.9468 13.1567 16.7337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9360 12.8234 16.2805 39.8225 47.5298 59.4299 64.4287 87.3615 90.8923 123.7513 161.6241 166.8674 174.7189 202.2188 230.9756 270.8046 272.4501 272.9443 291.3523 328.1374 345.9663 350.7544 392.3847 426.5400 427.6010 433.8627 434.7390 438.4211 441.4021 442.8243 461.6728 512.4946 515.6359 526.8085 538.0681 579.9090 581.5234 588.2188 596.7902 599.6707 606.9354 665.2666 674.6361 700.9011 701.1908 725.1418 725.8672 734.4222 735.6672 751.6001 779.5139 779.6951 807.6310 807.8801 816.5229 833.8907 834.2266 842.8774 844.4205 922.5855 923.1903 928.4831 931.2624 955.7972 956.0695 965.9837 970.3695 1021.4313 1034.3585 1035.9454 1040.8059 1041.2998 1071.9100 1072.7094 1098.4472 1099.7960 1109.6931 1132.6198 1132.6713 1206.8338 1209.7797 1214.7201 1218.3320 1248.0817 1248.3239 1265.7714 1267.7337 1277.2916 1289.9153 1296.0691 1323.0334 1344.7366 1357.8708 1359.9814 1375.6642 1377.9276 1394.1244 1394.6013 1451.8641 1452.0800 1454.4610 1455.5140 1477.0029 1493.9967 1494.8296 1522.9707 1527.0235 1578.2326 1578.5201 1600.3897 1600.8401 1633.2258 1633.4166 1643.2614 1643.3989 2977.2467 2977.6166 2981.8365 3048.4064 3068.3629 3082.1468 3131.5652 3131.7717 3160.6415 3160.7337 3168.7782 3168.8072 3325.7052 3326.0433 3537.4109 3537.5868 3596.1118 3596.5860 3682.4417 3682.5205 5.1617 6.0505 5.0274 5.3203 5.4679 4.7137 4.9278 2.1908 3.8492 5.7630 4.4782 6.1615 3.9302 4.4889 4.0406 4.4349 3.6115 3.7985 3.6882 5.0292 4.9225 4.9457 3.6078 1.1392 1.1393 2.3205 1.5894 2.0334 1.9933 2.1288 3.9158 3.9463 3.9549 3.6486 3.3561 3.3982 3.5234 1.9275 1.6995 1.7847 2.2427 5.8207 5.5539 3.3086 3.2735 5.9307 3.9647 1.2654 5.8102 5.3060 3.4938 3.5055 1.4493 1.4398 2.3133 1.5828 1.5887 4.4512 2.1875 1.5085 1.5080 3.8545 3.7856 1.3796 1.3798 7.2693 4.5870 6.1034 1.9790 2.9423 1.6809 1.6624 1.7045 1.7055 1.5947 1.5956 1.2969 1.6266 1.6267 1.8009 2.1059 1.9046 1.4977 1.3962 1.4331 4.0256 4.5918 1.5919 1.4486 1.2227 1.3808 1.4272 3.1327 3.3545 4.1889 3.8580 3.3531 3.3329 4.5421 4.0551 1.1295 1.1368 1.1106 4.6120 4.3164 4.7801 4.8891 5.9529 5.9453 3.6798 3.7176 1.4559 1.4488 6.2133 6.2771 1.0647 1.0642 1.0665 1.0926 1.0962 1.1003 1.0881 1.0881 1.0930 1.0930 1.0958 1.0958 1.0760 1.0760 1.0450 1.0450 1.0812 1.0812 1.1035 1.1035 0.0004 0.0006 0.0008 0.0050 0.0073 0.0098 0.0121 0.0099 0.0187 0.0520 0.0689 0.1011 0.0707 0.1082 0.1270 0.1916 0.1579 0.1667 0.1845 0.3191 0.3471 0.3585 0.3273 0.1221 0.1227 0.2574 0.1770 0.2303 0.2288 0.2459 0.4917 0.6107 0.6195 0.5966 0.5725 0.6733 0.7020 0.3929 0.3566 0.3781 0.4868 1.5178 1.4893 0.9576 0.9483 1.8374 1.2308 0.4021 1.8527 1.7660 1.2508 1.2556 0.5570 0.5537 0.9087 0.6485 0.6514 1.8632 0.9190 0.7565 0.7572 1.9578 1.9343 0.7425 0.7431 3.9965 2.5448 3.7518 1.2475 1.8604 1.0728 1.0621 1.1539 1.1563 1.1337 1.1371 0.9409 1.2294 1.2296 1.5453 1.8160 1.6558 1.3098 1.2814 1.3158 3.8001 4.3480 1.5302 1.4201 1.2101 1.4241 1.5205 3.4032 3.6555 4.6706 4.3159 3.8397 3.8192 5.6410 5.0377 1.4078 1.4190 1.4275 6.0651 5.6827 6.5323 6.7170 8.7361 8.7281 5.5530 5.6131 2.2881 2.2774 9.8852 9.9884 5.5605 5.5592 5.5871 5.9819 6.0810 6.1586 6.2869 6.2877 6.4328 6.4332 6.4826 6.4827 7.0118 7.0132 7.7045 7.7053 8.2378 8.2398 8.8167 8.8170 0.1967 0.3306 0.3436 1.3341 3.4835 11.9353 12.0006 0.2601 0.8302 1.2963 13.1116 0.6762 5.7260 2.1554 0.0426 7.8190 1.8442 17.5214 0.1838 0.0007 7.1437 6.8037 20.7172 66.5171 98.2369 88.8759 132.0144 112.5984 15.3717 39.2454 14.0264 6.7589 18.9345 38.9675 19.8765 5.6173 7.3677 20.6315 86.4584 58.0225 43.4761 0.1074 3.8534 22.1321 1.5930 7.1738 3.4814 1.2458 0.3069 3.4107 8.3556 2.9590 68.7077 31.6903 12.8129 66.3821 75.0054 7.2522 2.1353 42.1801 39.1397 8.3165 6.8621 0.2757 0.2726 0.5090 2.2414 4.9166 7.2670 4.2052 0.8841 6.0418 40.0061 126.0915 38.4738 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