Gaussian 09 GINC-KIMIK2103 CBGUSER 000146465 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.21399999999988 0 1 AuxInfo=1/0/N:15,7,20,18,17,19,16,14,12,13,11,10,8,9,6,3,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s2;s3s6;s5;s3;s9s10;s4;s5;s6;s7;s9;s12;s14s17;s13;s16s19;s7;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3998.inp" -scrdir="/scratch/" chk=000146465.chk nprocshared=8 mem=21GB #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 000146465 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 2 3 5 4 7 8 10 6 12 9 13 8 14 15 21 22 23 11 16 11 24 25 17 26 19 27 18 28 29 30 31 20 32 18 33 34 20 35 36 1.4185 1.4165 1.441 1.4081 1.5019 1.4058 1.3976 1.4064 1.4057 1.4194 1.4178 1.4013 1.4055 1.5226 1.0898 1.0934 1.0905 1.3966 1.4053 1.3908 1.0885 1.0884 1.3951 1.0825 1.3978 1.0675 1.3948 1.088 1.0949 1.0952 1.0947 1.3913 1.0886 1.3909 1.0863 1.086 1.386 1.0866 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 8 2 2 6 1 1 9 4 4 8 2 2 2 15 15 21 3 3 6 5 5 11 3 3 11 9 9 10 4 4 17 5 5 19 6 6 18 7 7 7 29 29 30 9 9 20 12 12 18 14 14 17 13 13 20 16 16 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 5 4 7 7 8 10 10 6 12 12 9 13 13 8 14 14 15 21 22 21 22 22 6 23 23 11 16 16 11 24 24 10 25 25 17 26 26 19 27 27 18 28 28 29 30 31 30 31 31 20 32 32 18 33 33 17 34 34 20 35 35 19 36 36 116.639 124.1743 119.1868 122.9227 123.3504 113.7269 120.6621 119.9337 119.4042 119.1621 121.6614 119.1764 119.2209 124.1966 116.5825 118.9135 119.4571 121.6294 111.9888 112.2482 112.9256 118.9386 106.804 92.1889 121.7006 119.3375 118.9619 119.9084 120.6422 119.4494 120.934 120.6863 118.3797 120.8163 120.7283 118.4554 120.8109 126.1091 112.9973 122.2104 129.0817 108.0046 120.6972 120.5269 118.7759 109.9272 111.654 112.5887 107.4447 107.971 107.0379 121.0279 120.5411 118.4309 119.9394 120.1181 119.9385 119.9189 120.0083 120.0727 119.98 120.1657 119.8232 119.557 120.1695 120.2717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 7 7 1 1 1 4 4 4 1 1 10 10 1 1 8 8 2 2 12 12 2 2 6 6 1 1 13 13 1 1 9 9 4 4 14 14 4 4 8 8 2 2 2 21 21 21 22 22 22 5 5 16 16 5 5 11 11 3 3 24 24 4 4 26 26 5 5 27 27 6 6 28 28 9 9 32 32 12 12 33 33 13 13 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 12 12 12 12 9 9 9 9 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 4 7 4 7 8 10 8 10 9 13 9 13 6 12 6 12 15 21 22 15 21 22 6 23 6 23 11 24 11 24 8 14 8 14 17 26 17 26 11 16 11 16 19 27 19 27 3 23 3 23 18 28 18 28 29 30 31 29 30 31 29 30 31 10 25 10 25 20 32 20 32 9 25 9 25 18 33 18 33 20 35 20 35 17 34 17 34 19 36 19 36 14 34 14 34 16 36 16 36 0.0106 -179.9173 -179.9896 0.0824 -0.0033 179.994 179.9969 -0.0058 -179.9882 0.0065 0.0116 -179.9937 -0.0086 179.9998 179.9256 -0.066 -90.0722 46.7295 149.3106 89.9939 -133.2044 -30.6233 -0.0059 -179.9967 179.9969 0.0061 -0.0059 -179.9955 179.9913 0.0018 -0.0009 -180.0 179.9909 -0.0082 -179.9907 -3.5352 0.0178 176.4732 -0.0057 179.9985 179.9991 0.0033 -179.9992 10.809 -0.0043 -169.1961 0.008 179.9988 -179.9929 -0.0021 -0.0027 -179.9564 179.9982 0.0445 176.6969 -64.158 56.2808 43.0792 162.2243 -77.337 -59.1935 59.9515 -179.6097 -0.0061 -179.9991 179.9898 -0.0033 -0.0038 179.8942 -179.9996 -0.1016 0.0121 -179.9947 -179.9982 -0.0049 -0.0163 179.2622 -176.9059 2.3726 0.0056 -177.9633 171.2014 -6.7675 0.0044 -179.8256 179.9589 0.1289 0.0049 179.5201 -179.8951 -0.38 0.0051 179.8349 -179.2747 0.5551 -0.0058 -179.5204 177.9701 -1.5445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10568 LenP2D= 34932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.75D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00664 0.01495 0.01624 0.01806 0.01851 0.01912 0.01961 0.02005 0.02022 0.02025 0.02034 0.02036 0.02062 0.02063 0.02089 0.02095 0.02109 0.02143 0.02157 0.02159 0.02171 0.02173 0.02179 0.02188 0.02205 0.02234 0.02258 0.03807 0.05195 0.05483 0.05580 0.07137 0.09840 0.14004 0.14682 0.14962 0.15808 0.15986 0.15989 0.15996 0.15997 0.15999 0.16000 0.16001 0.16040 0.16095 0.16134 0.16465 0.21154 0.21995 0.22000 0.22400 0.22605 0.22729 0.23466 0.24160 0.24451 0.24630 0.24765 0.24920 0.27319 0.29840 0.31856 0.33686 0.34158 0.34272 0.34350 0.34735 0.34843 0.34982 0.34991 0.35009 0.35051 0.35139 0.35206 0.35244 0.35288 0.35406 0.35832 0.37377 0.37754 0.38905 0.40555 0.40775 0.40946 0.42242 0.42657 0.43466 0.43815 0.44500 0.44889 0.44990 0.45581 0.45683 0.45958 0.45997 0.46530 0.47057 0.48669 0.50994 0.78921 RFO step: Lambda=-4.94746729D-07. 1 2 0.00119493 0.00000072 0.00000136 0.00000127 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 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 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 2.71003 2.76991 2.81208 2.73597 2.89003 2.65699 2.74062 2.74531 2.72748 2.73689 2.70531 2.67240 2.71765 2.93923 2.08191 2.09031 2.07329 2.73727 2.69605 2.59389 2.07172 2.07135 2.63574 2.06509 2.65647 2.05491 2.62944 2.07228 2.08958 2.08622 2.08779 2.64704 2.07253 2.70816 2.07073 2.07001 2.67973 2.07057 2.06967 2.05478 2.19644 2.03148 2.09503 2.15570 2.03062 2.11271 2.10929 2.06002 2.10423 2.14050 2.03846 2.08307 2.17586 2.02290 2.06739 2.09996 2.11494 1.99945 1.92421 1.89256 1.92126 1.88664 1.83148 2.12288 2.07727 2.08276 2.10386 2.10635 2.07136 2.11840 2.05477 2.10950 2.10072 2.06711 2.11412 2.12525 2.09406 2.06386 2.13757 2.09961 2.04469 2.11058 2.06717 2.10542 1.93206 1.93793 1.95468 1.88783 1.88826 1.86011 2.11880 2.06531 2.09875 2.10738 2.09032 2.08549 2.08449 2.10618 2.09249 2.10512 2.08280 2.09517 2.07023 2.10746 2.10491 0.12709 -2.94710 -3.04917 0.15983 -0.13515 2.95352 3.03781 -0.15671 -2.89831 0.30156 0.20903 -2.87428 -0.03021 3.11339 3.04867 -0.09091 -1.78244 0.39600 2.39206 1.42427 -2.68048 -0.68442 0.04171 -3.12507 -3.04841 0.06799 0.00283 -3.10443 3.09306 -0.01421 -0.06509 3.12142 3.07461 -0.02207 -3.12209 0.01245 0.02144 -3.12720 -0.11544 3.08803 2.97287 -0.10685 -3.10946 0.08879 0.08861 -2.99633 0.05905 -3.05727 -3.12785 0.03901 0.00748 -3.13957 -3.08795 0.04818 3.12100 -1.06506 1.01209 0.94101 3.03813 -1.16790 -1.05023 1.04689 3.12405 -0.04446 -3.13319 3.03648 -0.05225 0.04901 -3.11988 -3.03184 0.08246 0.10201 -3.09389 -3.07498 0.01231 -0.00592 3.13502 -3.14058 0.00036 -0.01013 -3.13712 3.07649 -0.05050 0.00883 -3.14030 -3.12718 0.00687 0.03354 3.13867 -3.08024 0.02489 -0.00979 3.13928 3.13246 -0.00165 -0.05331 3.12468 3.07357 -0.03162 0.00000 0.00005 0.00001 0.00007 0.00003 -0.00007 -0.00005 0.00010 -0.00007 0.00007 -0.00005 -0.00004 -0.00008 -0.00003 -0.00003 -0.00002 0.00001 -0.00005 -0.00009 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00014 0.00000 -0.00001 -0.00010 0.00000 -0.00001 0.00004 -0.00004 0.00000 -0.00004 -0.00010 0.00013 -0.00002 -0.00002 0.00004 -0.00003 0.00010 -0.00007 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00012 -0.00007 -0.00001 -0.00002 -0.00005 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00005 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00005 0.00002 -0.00007 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00012 -0.00003 -0.00009 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00007 0.00006 0.00020 -0.00005 -0.00005 0.00004 0.00016 0.00005 0.00009 -0.00002 0.00001 0.00003 -0.00015 0.00009 0.00003 0.00001 0.00004 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00004 0.00007 0.00001 0.00001 0.00002 0.00005 0.00004 0.00006 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 0.00004 -0.00001 -0.00003 -0.00005 -0.00027 0.00034 -0.00003 -0.00001 0.00004 -0.00008 0.00025 -0.00017 0.00000 0.00000 -0.00001 0.00003 0.00006 -0.00010 0.00011 -0.00011 0.00008 -0.00004 -0.00006 0.00002 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00004 0.00001 0.00006 -0.00007 0.00002 0.00004 -0.00006 0.00010 0.00002 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0.00071 0.00074 0.00015 0.00018 -0.00085 -0.00172 -0.00024 -0.00111 0.00037 0.00104 0.00068 0.00135 0.00106 0.00167 0.00121 0.00074 0.00135 0.00088 -0.00026 -0.00041 -0.00029 -0.00043 0.00004 0.00034 0.00007 0.00037 0.00009 0.00015 -0.00054 -0.00048 -0.00042 -0.00009 0.00022 0.00055 0.00009 -0.00008 0.00089 0.00071 0.00049 0.00019 -0.00035 -0.00065 -0.00015 0.00000 -0.00021 -0.00007 0.00045 0.00001 0.00052 0.00007 0.00156 0.00131 0.00155 0.00129 0.00104 0.00128 0.00168 0.00143 0.00167 0.00013 0.00001 0.00030 0.00018 -0.00059 -0.00028 -0.00076 -0.00045 -0.00020 -0.00006 -0.00050 -0.00036 0.00007 0.00039 -0.00026 0.00007 -0.00015 -0.00029 0.00014 0.00000 -0.00015 -0.00011 0.00031 0.00034 0.00007 0.00041 -0.00025 0.00010 -0.00011 -0.00015 -0.00044 -0.00047 0.00030 -0.00004 0.00044 0.00009 0.00010 0.00022 0.00012 0.00013 -0.00004 -0.00015 -0.00015 0.00032 -0.00024 0.00031 -0.00015 -0.00008 -0.00019 -0.00026 -0.00002 -0.00001 0.00002 -0.00013 -0.00022 -0.00001 0.00000 0.00002 0.00014 0.00001 0.00010 0.00003 0.00010 -0.00001 0.00007 0.00005 0.00000 0.00009 0.00001 -0.00031 0.00000 -0.00003 -0.00024 0.00000 -0.00003 0.00010 -0.00008 0.00000 -0.00006 -0.00025 0.00033 -0.00007 -0.00010 0.00017 -0.00007 0.00032 -0.00026 0.00003 0.00006 -0.00005 0.00001 0.00001 -0.00002 0.00069 -0.00044 0.00013 0.00028 -0.00051 -0.00025 0.00012 -0.00006 -0.00006 -0.00017 -0.00002 0.00020 0.00011 0.00021 -0.00033 0.00014 0.00016 -0.00030 0.00024 0.00019 -0.00043 0.00004 -0.00016 0.00014 0.00013 0.00000 -0.00013 0.00020 0.00001 0.00105 -0.00034 -0.00068 -0.00032 0.00004 -0.00004 0.00000 -0.00003 -0.00031 0.00033 -0.00010 -0.00015 0.00025 0.00001 -0.00013 0.00013 0.00002 -0.00007 0.00006 -0.00045 -0.00100 -0.00008 -0.00063 0.00026 0.00040 -0.00007 0.00007 -0.00043 -0.00128 -0.00006 -0.00092 0.00044 0.00072 0.00093 0.00122 0.00120 0.00174 0.00129 0.00068 0.00123 0.00077 -0.00005 0.00014 -0.00018 0.00001 0.00005 0.00036 0.00018 0.00049 -0.00021 -0.00016 -0.00049 -0.00043 -0.00023 0.00011 0.00005 0.00038 -0.00003 -0.00025 0.00075 0.00054 0.00070 0.00039 -0.00013 -0.00045 0.00003 -0.00017 -0.00003 -0.00022 0.00051 0.00017 0.00056 0.00022 0.00177 0.00148 0.00178 0.00160 0.00131 0.00162 0.00202 0.00174 0.00204 0.00015 0.00002 0.00034 0.00022 -0.00058 -0.00033 -0.00077 -0.00052 -0.00014 0.00000 -0.00046 -0.00031 0.00027 0.00066 -0.00006 0.00033 -0.00027 -0.00042 0.00003 -0.00012 -0.00018 0.00001 0.00017 0.00036 0.00017 0.00040 -0.00008 0.00015 -0.00020 -0.00040 -0.00059 -0.00079 0.00024 0.00001 0.00039 0.00017 2.71014 2.77012 2.81220 2.73610 2.88999 2.65684 2.74047 2.74563 2.72724 2.73720 2.70516 2.67232 2.71746 2.93897 2.08189 2.09030 2.07331 2.73714 2.69583 2.59388 2.07172 2.07137 2.63589 2.06510 2.65657 2.05493 2.62955 2.07227 2.08965 2.08626 2.08779 2.64712 2.07253 2.70786 2.07072 2.06998 2.67949 2.07057 2.06964 2.05488 2.19635 2.03148 2.09498 2.15545 2.03096 2.11264 2.10919 2.06020 2.10416 2.14082 2.03820 2.08311 2.17592 2.02284 2.06740 2.09997 2.11492 2.00014 1.92377 1.89270 1.92154 1.88613 1.83123 2.12300 2.07721 2.08271 2.10369 2.10633 2.07156 2.11851 2.05498 2.10917 2.10086 2.06728 2.11381 2.12549 2.09425 2.06343 2.13761 2.09944 2.04483 2.11071 2.06717 2.10529 1.93226 1.93794 1.95573 1.88749 1.88758 1.85980 2.11885 2.06527 2.09875 2.10735 2.09001 2.08582 2.08439 2.10603 2.09274 2.10513 2.08266 2.09530 2.07025 2.10739 2.10497 0.12664 -2.94810 -3.04925 0.15920 -0.13489 2.95392 3.03774 -0.15664 -2.89874 0.30028 0.20896 -2.87520 -0.02978 3.11411 3.04960 -0.08969 -1.78124 0.39775 2.39335 1.42494 -2.67925 -0.68365 0.04166 -3.12493 -3.04859 0.06800 0.00288 -3.10408 3.09324 -0.01372 -0.06531 3.12126 3.07412 -0.02250 -3.12232 0.01256 0.02149 -3.12682 -0.11547 3.08778 2.97362 -0.10631 -3.10876 0.08918 0.08848 -2.99678 0.05908 -3.05743 -3.12788 0.03879 0.00799 -3.13941 -3.08739 0.04840 3.12277 -1.06358 1.01388 0.94261 3.03944 -1.16629 -1.04820 1.04863 3.12609 -0.04431 -3.13317 3.03683 -0.05203 0.04844 -3.12020 -3.03261 0.08194 0.10187 -3.09389 -3.07543 0.01199 -0.00565 3.13568 -3.14064 0.00069 -0.01039 -3.13754 3.07652 -0.05062 0.00865 -3.14029 -3.12701 0.00724 0.03371 3.13908 -3.08033 0.02504 -0.00999 3.13889 3.13186 -0.00244 -0.05307 3.12469 3.07397 -0.03145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000034 0.005990 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.238807e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 2 3 5 4 7 8 10 6 12 9 13 8 14 15 21 22 23 11 16 11 24 25 17 26 19 27 18 28 29 30 31 20 32 18 33 34 20 35 36 1.4341 1.4658 1.4881 1.4478 1.5293 1.406 1.4503 1.4528 1.4433 1.4483 1.4316 1.4142 1.4381 1.5554 1.1017 1.1061 1.0971 1.4485 1.4267 1.3726 1.0963 1.0961 1.3948 1.0928 1.4057 1.0874 1.3914 1.0966 1.1058 1.104 1.1048 1.4008 1.0967 1.4331 1.0958 1.0954 1.4181 1.0957 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 3 1 1 4 1 1 8 2 2 6 1 1 9 4 4 8 2 2 2 15 15 21 3 3 6 5 5 11 3 3 11 9 9 10 4 4 17 5 5 19 6 6 18 7 7 7 29 29 30 9 9 20 12 12 18 14 14 17 13 13 20 16 16 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 5 4 7 7 8 10 10 6 12 12 9 13 13 8 14 14 15 21 22 21 22 22 6 23 23 11 16 16 11 24 24 10 25 25 17 26 26 19 27 27 18 28 28 29 30 31 30 31 31 20 32 32 18 33 33 17 34 34 20 35 35 19 36 36 117.7304 125.8466 116.3954 120.0365 123.5125 116.3461 121.0491 120.8533 118.0307 120.5633 122.6414 116.7952 119.3514 124.6675 115.9035 118.4527 120.3188 121.1773 114.5601 110.2489 108.4358 110.0801 108.0964 104.9361 121.632 119.0189 119.3336 120.5422 120.6848 118.6804 121.3754 117.7295 120.8654 120.3622 118.4368 121.13 121.7679 119.9807 118.2502 122.4739 120.2986 117.1522 120.9273 118.4401 120.6318 110.6988 111.0351 111.9949 108.1646 108.1895 106.5767 121.3984 118.3334 120.2496 120.7437 119.7664 119.4898 119.4327 120.6751 119.8908 120.6147 119.3356 120.0445 118.6157 120.7484 120.6025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 7 7 1 1 1 4 4 4 1 1 10 10 1 1 8 8 2 2 12 12 2 2 6 6 1 1 13 13 1 1 9 9 4 4 14 14 4 4 8 8 2 2 2 21 21 21 22 22 22 5 5 16 16 5 5 11 11 3 3 24 24 4 4 26 26 5 5 27 27 6 6 28 28 9 9 32 32 12 12 33 33 13 13 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 12 12 12 12 9 9 9 9 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 4 7 4 7 8 10 8 10 9 13 9 13 6 12 6 12 15 21 22 15 21 22 6 23 6 23 11 24 11 24 8 14 8 14 17 26 17 26 11 16 11 16 19 27 19 27 3 23 3 23 18 28 18 28 29 30 31 29 30 31 29 30 31 10 25 10 25 20 32 20 32 9 25 9 25 18 33 18 33 20 35 20 35 17 34 17 34 19 36 19 36 14 34 14 34 16 36 16 7.2816 -168.8563 -174.7044 9.1576 -7.7434 169.2243 174.0537 -8.9786 -166.0611 17.2782 11.9764 -164.6843 -1.7309 178.3841 174.6761 -5.2088 -102.1263 22.6893 137.0547 81.6045 -153.5799 -39.2146 2.3901 -179.0535 -174.6608 3.8955 0.1624 -177.8709 177.2193 -0.814 -3.7294 178.8439 176.162 -1.2646 -178.8826 0.7134 1.2284 -179.1756 -6.6142 176.931 170.3329 -6.122 -178.1588 5.0872 5.0768 -171.6771 3.3836 -175.1684 -179.2129 2.2352 0.4288 -179.8842 -176.9267 2.7603 178.8202 -61.0235 57.9888 53.9156 174.0719 -66.9158 -60.1736 59.9827 178.9949 -2.5473 -179.5184 173.9775 -2.9935 2.8082 -178.7557 -173.7116 4.7246 5.8448 -177.2669 -176.1833 0.7051 -0.339 179.6234 -179.9417 0.0207 -0.5804 -179.7437 176.2699 -2.8934 0.5061 -179.9261 -179.1739 0.3938 1.9216 179.8328 -176.4849 1.4263 -0.561 179.8678 179.4765 -0.0947 -3.0546 179.0311 176.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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7.093337 8.332249 3.444224 8.536788 2.165921 6.690382 10.043221 2.195067 1.095405 9.937143 10.635117 7.253517 5.963121 4.803850 7.113212 9.241391 4.327891 8.195306 2.509032 7.504221 5.951383 7.217376 10.757662 2.518415 0.000000 4.748853 5.215963 5.959156 6.641137 3.468258 7.524294 4.699691 7.204024 3.918439 6.183118 5.358345 7.464461 2.164695 8.922084 4.726145 3.419837 8.834207 9.500403 1.095701 2.183409 3.901243 5.598142 8.102442 7.252307 5.936713 7.167606 2.439313 9.640545 4.756687 5.762224 4.125414 4.336484 9.524026 10.588225 0.000000 5.478411 6.446145 6.241642 7.839140 3.991670 8.366635 6.390857 7.638689 3.460195 5.867618 4.645459 8.944980 3.446301 9.799517 6.798960 2.174933 10.255114 10.650455 2.188987 1.095223 5.549034 7.277468 8.303722 6.783886 4.754759 8.880848 4.314694 10.307049 7.032117 7.789230 6.195436 2.513323 11.096562 11.729539 2.524376 0.000000 0.7177997 0.2416653 0.1834983 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10505 LenP2D= 34546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.03D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -770.362349204318 -770.471777406176 -0.109428201858 -770.652634266171 -0.180856859994 -770.648598525464 0.004035740707 -770.657654060072 -0.009055534609 -770.658313726829 -0.000659666757 -770.658384530695 -0.000070803866 -770.658401232354 -0.000016701660 -770.658273978409 0.000127253946 -770.658274140126 -0.000000161717 -770.658274206731 -0.000000066605 -770.658274404597 -0.000000197866 -770.658274421194 -0.000000016596 -770.658274421940 -0.000000000747 -770.658274422101 -0.000000000161 -770.658274422125 -0.000000000024 -770.658274422134 -0.000000000009 -770.658274422 17 7.680547732729e+02 -4.617949773548e+03 1.664782851158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 2818572288 MDV= 2453119041 LenX= 2453119041 LenY= 2453064776 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.56370674e-02 2.48311824e-01 5.10501443e-02 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 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 -0.016151922 0.025578412 -0.000487959 0.012994993 0.018196053 -0.009093130 -0.028822595 -0.008486343 0.001544638 0.012943874 0.011210624 -0.001619390 -0.000368594 0.019524088 -0.003184669 -0.000492735 -0.023192642 0.002564243 -0.009846316 0.009345053 -0.021069604 0.004105447 -0.006828082 0.000336671 0.012703270 0.012299947 -0.003393262 0.040730806 -0.022365777 0.002147685 -0.027765067 -0.039247146 0.003483727 -0.036795583 0.012704208 0.003129222 0.024060514 0.012174278 0.010347352 -0.026031981 -0.003750754 0.000186392 0.011333585 0.008554998 0.001764235 0.014725134 0.002707322 -0.000189211 0.009145867 0.020555914 -0.001841530 -0.006017467 -0.030124769 0.001991111 -0.005065201 0.003928227 -0.001168596 0.020118758 -0.011300992 -0.001153408 0.019550267 -0.001134903 0.007658260 -0.018454937 -0.004084243 0.003043421 -0.000069968 -0.004274996 0.000356952 -0.004327940 -0.004006634 0.000332568 0.005723228 -0.001631889 0.000170440 0.009923297 0.003750659 -0.001318644 -0.017593090 0.000108056 -0.001569224 0.000945825 -0.006115437 0.000603157 0.001871777 0.008370618 0.001778607 -0.006101453 -0.002535426 0.000838734 0.004955077 -0.002471719 0.003752527 0.000719421 -0.006422571 0.000932965 -0.003817786 0.004983422 -0.000472062 -0.006275826 -0.002608199 0.000165506 0.000208751 0.006132717 -0.000537017 0.007238569 0.000457927 -0.000030707 0.040730806 0.012322497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -770.694301205826 -770.694454578549 -0.000153372724 -770.694453226251 0.000001352299 -770.694455241164 -0.000002014913 -770.694519940666 -0.000064699502 -770.694520010698 -0.000000070032 -770.694520059583 -0.000000048885 -770.694520260888 -0.000000201305 -770.694520281118 -0.000000020230 -770.694520281302 -0.000000000185 -770.694520281325 -0.000000000023 -770.694520281299 0.000000000026 -770.694520281 12 7.665665031802e+02 -4.559853757523e+03 1.636565134521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 2818572288 MDV= 2453119041 LenX= 2453119041 LenY= 2453064776 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.922445 -9.921572 -9.919048 -9.916266 -9.916011 -9.915919 -9.914496 -9.906920 -9.906667 -9.906228 -9.905869 -9.905350 -9.905044 -9.904741 -9.904680 -9.904201 -9.903047 -9.901739 -9.899498 -9.889393 -0.804274 -0.784449 -0.753854 -0.735110 -0.714359 -0.691789 -0.676398 -0.674100 -0.653810 -0.634815 -0.586428 -0.571022 -0.561665 -0.546079 -0.535919 -0.514676 -0.494286 -0.466564 -0.459502 -0.446920 -0.428467 -0.420844 -0.408092 -0.400837 -0.389332 -0.386371 -0.377441 -0.370661 -0.364547 -0.360409 -0.355107 -0.346812 -0.340657 -0.337797 -0.330477 -0.320340 -0.312246 -0.304205 -0.300965 -0.298002 -0.282206 -0.277446 -0.266667 -0.254944 -0.237175 -0.223399 -0.200437 -0.176402 -0.086366 -0.064057 -0.036823 -0.024039 -0.002008 0.015183 0.061752 0.081374 0.096812 0.103576 0.105883 0.110147 0.115408 0.116283 0.125603 0.128528 0.132075 0.136390 0.138691 0.144048 0.153207 0.154515 0.164907 0.168403 0.184226 0.186757 0.197101 0.205254 0.209140 0.224841 0.226119 0.227951 0.230598 0.238307 0.244645 0.246943 0.253131 0.263004 0.271425 0.273938 0.277616 0.283316 0.287423 0.295278 0.299559 0.307619 0.317305 0.324102 0.334426 0.336893 0.342146 0.346709 0.350481 0.350784 0.358241 0.365336 0.368090 0.374275 0.375916 0.380506 0.383563 0.385735 0.389535 0.390046 0.396673 0.398803 0.408518 0.413682 0.417266 0.422243 0.429246 0.432655 0.436004 0.449117 0.452370 0.465131 0.477787 0.484382 0.494634 0.503621 0.507879 0.522527 0.530483 0.537641 0.548863 0.559344 0.564666 0.576803 0.595948 0.602757 0.614441 0.615577 0.625509 0.636405 0.648091 0.651130 0.667870 0.684005 0.694421 0.709148 0.728891 0.733804 0.785968 0.794726 0.839866 0.847529 0.854444 0.890246 0.908213 0.929538 0.940797 0.947879 0.955621 0.969185 0.983856 0.994405 1.006010 1.014845 1.020649 1.030251 1.042979 1.061972 1.097569 1.113771 1.115653 1.138262 1.155646 1.166789 1.185559 1.192115 1.196442 1.199715 1.232379 1.260698 1.263877 1.273817 1.303988 1.335799 1.391550 1.406972 1.437182 1.460757 1.480804 1.506075 22.265287 22.436198 22.484494 22.532779 22.571695 22.580013 22.596727 22.605817 22.633286 22.646641 22.674249 22.686876 22.692595 22.715231 22.753699 22.768831 22.779923 22.792496 22.802360 22.822833 15.954550 15.954221 15.954970 15.953387 15.953050 15.953500 15.952519 15.955190 15.955274 15.955092 15.954421 15.955237 15.954251 15.952798 15.954077 15.954014 15.953381 15.952062 15.956541 15.957059 1.461419 1.481439 1.508774 1.470659 1.538528 1.591552 1.533769 1.605814 1.657087 1.623672 1.494550 1.427530 1.482239 1.441903 1.496531 1.352590 1.447398 1.130043 1.156882 1.445367 1.201271 1.259519 1.240890 1.245321 1.173558 1.316766 1.372490 1.294759 1.125745 1.226782 1.318713 1.271142 1.120952 1.201949 1.148817 1.271678 1.406916 1.140575 1.031937 1.477629 1.478187 1.477070 1.101454 1.120457 1.159217 1.174003 1.221502 1.270612 1.384445 1.416076 1.462441 1.438878 1.453615 1.507038 1.642417 1.154670 1.182297 1.167527 1.264308 1.169350 1.183209 1.293285 1.201423 1.277443 1.257401 1.145033 1.191214 1.152124 1.283306 1.128553 1.412359 1.255411 1.458044 1.208743 1.478658 1.477325 1.543968 1.198373 1.179576 1.321152 1.204295 1.206003 1.119133 1.214735 1.251942 1.234172 1.372119 1.371823 1.361767 1.494354 1.396592 1.660306 1.433129 1.613118 1.718391 1.580043 1.660469 1.625854 1.479266 1.670774 1.643150 1.866090 1.758817 1.923121 1.841466 1.619136 1.793233 1.703726 1.394651 1.749574 2.134396 1.741214 1.697893 1.773182 1.700213 2.070552 1.632156 2.231382 2.123069 2.199617 2.278067 1.957392 1.919122 1.778381 2.143339 1.794278 1.849012 1.750047 2.235254 2.343784 1.952638 1.850099 2.284446 1.984055 2.043852 2.183460 1.716268 2.190649 2.514035 2.495532 2.173252 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H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.17435 0.81372 0.74325 0.54542 0.90209 0.90532 0.78309 -0.09351 -0.10795 0.23044 1.17440 0.81375 0.74776 0.46548 0.90490 0.89654 0.76327 -0.06043 -0.11868 0.19633 1.17434 0.81378 0.75171 0.45202 0.93144 0.90855 0.76793 -0.08900 -0.39652 0.20733 1.17435 0.81374 0.74878 0.49809 0.91669 0.90641 0.78004 -0.07041 -0.17218 0.21369 1.17435 0.81375 0.74723 0.50514 0.90113 0.91344 0.77826 -0.11595 -0.09620 0.20084 1.17433 0.81374 0.75293 0.45103 0.92811 0.91671 0.76948 -0.09047 -0.36569 0.19451 1.17423 0.81413 0.71541 0.72617 0.94557 0.85289 0.88186 0.26755 0.09976 0.14241 1.17432 0.81384 0.74530 0.62791 0.92571 0.93381 0.76883 0.33214 0.21580 0.26046 1.17435 0.81381 0.75383 0.45636 0.92249 0.91369 0.76833 -0.19966 -0.21354 0.20550 1.17437 0.81394 0.75022 0.57547 0.93175 0.92630 0.76079 0.14999 0.15936 0.24904 1.17436 0.81395 0.74945 0.57661 0.94330 0.91363 0.76286 0.20244 0.10454 0.24974 1.17436 0.81397 0.75196 0.55042 0.91993 0.93495 0.76171 0.02334 0.18768 0.25700 1.17436 0.81391 0.75252 0.55325 0.93449 0.92020 0.76566 0.06954 0.12976 0.24573 1.17438 0.81398 0.75253 0.55803 0.91407 0.93869 0.76080 0.08928 0.20441 0.25021 1.17425 0.81431 0.72420 0.70122 0.92664 0.89309 0.88100 0.24252 0.19252 0.16068 1.17438 0.81398 0.75099 0.57312 0.91713 0.93417 0.76318 0.10247 0.17187 0.25228 1.17440 0.81409 0.75262 0.54360 0.93412 0.91474 0.75760 0.09358 0.04947 0.24511 1.17440 0.81413 0.75341 0.53852 0.94131 0.90892 0.75714 0.13547 -0.01803 0.24256 1.17440 0.81410 0.75237 0.53700 0.91976 0.92585 0.76388 0.01416 0.13719 0.24451 1.17440 0.81412 0.75318 0.54382 0.93852 0.91301 0.75780 0.13946 -0.01476 0.23511 0.51548 0.22175 0.51527 0.25472 0.51630 0.23900 0.51679 0.24002 0.51599 0.24686 0.51955 0.23907 0.52175 0.22908 0.51647 0.23943 0.51114 0.26615 0.51165 0.25131 0.51226 0.26012 0.51662 0.24386 0.51647 0.25784 0.51611 0.25424 0.51654 0.25590 0.51616 0.25352 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 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 0.103783 0.216678 0.478434 0.190798 0.178023 0.455322 -0.619978 -0.798138 0.404809 -0.491221 -0.490890 -0.375319 -0.359416 -0.456371 -0.710450 -0.453561 -0.279335 -0.247839 -0.283215 -0.254668 0.262776 0.230006 0.244702 0.243190 0.237148 0.241377 0.249171 0.244091 0.222711 0.237035 0.227622 0.239511 0.225687 0.229650 0.227559 0.230320 0.00000 -3.29897787e-02 1.63006214e-01 2.39752584e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0839 0.4143 0.0061 0.4228 -101.7198 -101.1696 -125.1379 -0.3387 -0.4090 -0.1192 7.6227 8.1728 -15.7955 -0.3387 -0.4090 -0.1192 2.3389 -30.8131 -13.5968 -0.1162 -9.9278 -3.1582 -0.2738 -1.9537 -3.3472 10.2700 -5034.3809 -1901.2308 -213.1003 17.1203 -8.0272 27.0361 -38.7710 24.3088 -37.0928 -1163.9475 -1109.9411 -404.6692 -7.0496 8.9683 6.4729 0 -770.6945203 6.087E-9 6.058E-5 5.6672651,6.0762953,-11.7435604,-0.2518277,-0.304096,-0.08859 C01 [X(C20H16)] -0.0329898 0.1630062 0.0023975 @ -0.000011517 0.000036489 -0.000038835 0.000011756 -0.000008122 -0.000080059 -0.000045759 -0.000159326 -0.000005031 -0.000023724 0.000164324 -0.000011915 -0.000045278 0.000112792 0.000073930 -0.000087661 -0.000160339 0.000026150 0.000001610 0.000044175 0.000097877 0.000038525 0.000087723 -0.000028369 0.000174377 -0.000116503 -0.000026635 -0.000021619 0.000068509 0.000024902 -0.000016047 0.000076643 -0.000008585 0.000091466 -0.000113579 0.000014473 0.000003870 -0.000023807 -0.000002504 0.000108685 0.000030357 0.000003691 0.000049243 -0.000128953 -0.000143127 -0.000096737 -0.000011022 0.000011392 -0.000103688 -0.000131773 0.000034198 -0.000016850 0.000139091 -0.000052117 0.000105273 -0.000081998 -0.000015670 -0.000058690 0.000111469 0.000031076 -0.000032064 -0.000039305 0.000006105 0.000028383 0.000032939 0.000023680 0.000001788 -0.000007132 -0.000009107 0.000023735 -0.000004401 -0.000026244 -0.000008796 -0.000013085 0.000001357 -0.000046348 -0.000013663 -0.000001728 -0.000025614 -0.000017772 0.000000492 -0.000001912 -0.000000878 -0.000016693 -0.000000417 0.000028440 0.000049748 0.000006889 0.000008273 0.000035205 -0.000016773 0.000090444 0.000043937 0.000000639 0.000001532 0.000007567 0.000025573 0.000016055 -0.000028072 0.000020555 -0.000019375 0.000003394 -0.000019595 0.000005826 0.000002613 -0.000013280 -0.000004049 0.000002902 240.21399999999988 AuxInfo=1/0/N:15,7,20,18,17,19,16,14,12,13,11,10,8,9,6,3,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s2;s3s6;s5;s3;s9s10;s4;s5;s6;s7;s9;s12;s14s17;s13;s16s19;s7;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000146465 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:15,7,20,18,17,19,16,14,12,13,11,10,8,9,6,3,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s2;s3s6;s5;s3;s9s10;s4;s5;s6;s7;s9;s12;s14s17;s13;s16s19;s7;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28694.inp" -scrdir="/scratch/" chk=000146465-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 000146465 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000066 0.033456 0.008184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.046939e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1386.0276040869 232 544 232 68 68 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 36 36 36 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 0 240.21399999999988 AuxInfo=1/0/N:15,7,20,18,17,19,16,14,12,13,11,10,8,9,6,3,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s2;s3s6;s5;s3;s9s10;s4;s5;s6;s7;s9;s12;s14s17;s13;s16s19;s7;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.434088 0.000000 1.465772 2.482198 0.000000 2.496266 1.447811 2.845786 0.000000 1.488087 2.602015 2.510429 3.901168 0.000000 2.904618 2.519066 2.462197 1.452758 4.385259 0.000000 2.610996 1.529338 3.914094 2.529885 3.156882 3.881566 0.000000 2.500260 2.863864 1.406020 2.463335 3.815567 1.414175 4.384290 0.000000 2.534715 3.875790 2.862701 5.022765 1.448300 5.188504 4.564061 4.267239 0.000000 2.536165 3.813486 1.450271 4.289838 2.879497 3.763328 5.120811 2.448819 2.447904 0.000000 2.917911 4.336099 2.461759 5.159636 2.515528 4.917432 5.370939 3.715314 1.448501 1.372625 0.000000 3.834446 2.536448 4.286974 1.443322 5.133566 2.466611 2.911520 3.756995 6.358523 5.727988 6.585803 0.000000 2.585993 3.161850 3.849480 4.585443 1.431587 5.378964 3.046539 5.053283 2.441013 4.292777 3.778485 5.571766 0.000000 4.342267 3.832336 3.778881 2.507595 5.821475 1.438119 5.034824 2.484708 6.584431 4.931060 6.186412 2.829916 6.791217 0.000000 3.598376 2.595278 4.891239 3.330424 3.965706 4.680252 1.555375 5.297213 5.409008 6.104593 6.321274 3.375463 3.470879 5.692466 0.000000 3.848307 5.083269 4.287760 6.336385 2.498381 6.598276 5.492692 5.691143 1.426687 3.729586 2.473291 7.612272 2.805632 8.002936 6.201513 0.000000 4.975306 3.812665 5.121271 2.479577 6.364653 2.834848 4.305355 4.247807 7.499180 6.516655 7.539471 1.394776 6.907115 2.439192 4.659271 8.814616 0.000000 5.191072 4.334846 4.923805 2.887266 6.665746 2.461948 5.211105 3.754740 7.605533 6.186703 7.374789 2.458209 7.446329 1.391442 5.692408 8.996055 1.433098 0.000000 3.873455 4.556813 4.985566 5.985584 2.487281 6.733638 4.320111 6.284536 2.823618 5.116621 4.265617 6.960769 1.405742 8.156877 4.613311 2.423967 8.306065 8.846972 0.000000 4.383537 5.371985 5.177692 6.753628 2.896595 7.272717 5.408105 6.568156 2.465735 4.904507 3.767853 7.883663 2.453022 8.706186 5.891789 1.400751 9.180622 9.556907 1.418051 0.000000 2.742380 2.172299 4.144389 3.416468 2.791472 4.640595 1.101698 4.888544 4.111885 5.126811 5.107576 3.946223 2.440096 5.891866 2.193074 4.838936 5.332289 6.182179 3.544609 4.622829 0.000000 3.391415 2.152298 4.521709 2.652100 4.085722 4.047035 1.106145 4.767205 5.424093 5.776488 6.128331 2.594554 4.050685 5.004145 2.170613 6.374598 3.905265 4.959514 5.261979 6.317738 1.750852 0.000000 3.487921 3.960076 2.162690 3.459857 4.670776 2.173428 5.478200 1.097138 4.862540 2.640423 4.011088 4.634101 5.982650 2.710365 6.378986 6.250800 4.883419 4.095077 7.137060 7.267060 5.957331 5.824877 0.000000 3.510134 4.661171 2.187413 4.874964 3.974850 4.046101 6.054418 2.635118 3.450915 1.096309 2.151745 6.273296 5.385089 4.973102 7.041063 4.619014 6.872067 6.319082 6.180386 5.874735 6.137071 6.632145 2.350690 0.000000 4.013053 5.428150 3.463238 6.222556 3.494886 5.883604 6.434236 4.600975 2.193565 2.154348 1.096113 7.653034 4.629000 7.081967 7.380091 2.671325 8.566851 8.322928 4.862392 4.067949 6.103861 7.180391 4.705914 2.501755 0.000000 4.207902 2.783730 4.955727 2.203116 5.307312 3.467664 2.541418 4.655558 6.642417 6.386598 7.081431 1.092797 5.474910 3.922113 2.785908 7.779701 2.140675 3.436435 6.806862 7.863719 3.571389 2.021486 5.605413 7.048945 8.166825 0.000000 2.842563 2.915000 4.248274 4.288315 2.191496 5.300168 2.411218 5.255566 3.438971 4.974045 4.678316 5.048860 1.087410 6.642372 2.488978 3.889350 6.409643 7.113921 2.133954 3.415896 1.950477 3.442158 6.269701 6.049423 5.602275 4.794056 0.000000 4.963502 4.701060 4.106567 3.489577 6.398114 2.184680 6.008570 2.704151 6.969042 5.014908 6.354161 3.926386 7.489147 1.096602 6.693047 8.393144 3.442273 2.166461 8.810289 9.225966 6.804812 6.030465 2.466955 4.815884 7.137106 5.018664 7.449853 0.000000 4.518879 3.542291 5.877408 4.290036 4.689897 5.691541 2.204016 6.332863 6.106119 7.041702 7.141874 4.143697 3.942874 6.661798 1.105757 6.733284 5.383157 6.543218 4.868609 6.228524 2.506584 2.517292 7.423138 8.013861 8.171971 3.338069 2.895870 7.692337 0.000000 4.055799 2.881316 5.148629 3.123670 4.706748 4.429644 2.206950 5.273794 6.138004 6.472233 6.886486 2.825786 4.411259 5.216983 1.103978 7.053499 3.936499 5.027159 5.613916 6.851929 3.111554 2.520183 6.310503 7.308906 7.968337 2.226745 3.481857 6.242020 1.789578 0.000000 3.497609 2.873783 4.781640 3.768680 3.611707 4.941917 2.219675 5.343132 4.989787 5.862258 5.964845 4.089803 2.976747 6.038784 1.104809 5.683800 5.339601 6.209938 4.034730 5.315909 2.607521 3.107651 6.390624 6.823581 6.984067 3.695008 1.987478 6.953812 1.790532 1.770683 0.000000 4.706399 6.017506 4.885947 7.192754 3.479009 7.299191 6.526833 6.252699 2.173355 4.029260 2.661529 8.519376 3.901826 8.661320 7.280484 1.096734 9.668004 9.739697 3.425058 2.170889 5.879936 7.376052 6.657994 4.730457 2.388782 8.754467 4.984834 8.942200 7.827623 8.108828 6.756802 0.000000 5.949057 4.693896 6.191888 3.468106 7.285347 3.930617 4.921179 5.343403 8.479914 7.597536 8.590334 2.159561 7.702196 3.427217 5.098049 9.759694 1.095782 2.191025 9.083004 10.039051 5.953487 4.375846 5.961289 7.965965 9.628152 2.456066 7.104087 4.344161 5.658839 4.272581 5.870048 10.646723 0.000000 6.262047 5.430162 5.900998 3.982555 7.741217 3.459321 6.272471 4.647168 8.641685 7.093336 8.332248 3.444224 8.536788 2.165921 6.690381 10.043221 2.195067 1.095405 9.937143 10.635117 7.253517 5.963121 4.803849 7.113212 9.241391 4.327891 8.195306 2.509031 7.504221 5.951382 7.217376 10.757662 2.518415 0.000000 4.748852 5.215964 5.959156 6.641138 3.468258 7.524294 4.699691 7.204024 3.918438 6.183118 5.358345 7.464461 2.164694 8.922084 4.726145 3.419837 8.834208 9.500402 1.095701 2.183409 3.901244 5.598142 8.102442 7.252306 5.936713 7.167607 2.439313 9.640546 4.756687 5.762225 4.125415 4.336484 9.524026 10.588225 0.000000 5.478411 6.446146 6.241642 7.839141 3.991670 8.366635 6.390856 7.638690 3.460195 5.867618 4.645460 8.944980 3.446301 9.799517 6.798961 2.174933 10.255114 10.650455 2.188987 1.095224 5.549034 7.277468 8.303721 6.783886 4.754759 8.880848 4.314695 10.307049 7.032118 7.789230 6.195437 2.513323 11.096562 11.729539 2.524376 0.000000 C20H16 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 0 240.21399999999988 AuxInfo=1/0/N:15,7,20,18,17,19,16,14,12,13,11,10,8,9,6,3,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s2;s3s6;s5;s3;s9s10;s4;s5;s6;s7;s9;s12;s14s17;s13;s16s19;s7;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7177997 0.2416653 0.1834983 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= 11628 NPrTT= 59808 LenC2= 10505 LenP2D= 34546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.03D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -770.429664683466 -770.527641540667 -0.097976857201 -770.680633109911 -0.152991569244 -770.677092030977 0.003541078934 -770.693553784673 -0.016461753696 -770.694338223762 -0.000784439089 -770.694401493081 -0.000063269319 -770.694419951569 -0.000018458488 -770.694517734831 -0.000097783261 -770.694517668898 0.000000065933 -770.694517983410 -0.000000314512 -770.694518111793 -0.000000128383 -770.694518130906 -0.000000019113 -770.694518131957 -0.000000001050 -770.694518132064 -0.000000000107 -770.694518132051 0.000000000014 -770.694518132077 -0.000000000026 -770.694518132 17 7.665665184267e+02 -4.559853778750e+03 1.636565138105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605127. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.49D+03 2.30D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.74D+02 2.29D+00. 108 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.30D+00 8.60D-02. 108 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 4.14D-04 1.29D-03. 75 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 6.47D-08 1.77D-05. 11 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 7.38D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 3.87D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 520 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.550 -4.760 235.331 -3.089 3.409 93.291 864.070 -16.550 525.946 -12.921 17.197 151.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3249.900S 2017-07-20T23:07:47.000+02:00 -9.92244 -9.92157 -9.91904 -9.91627 -9.91601 -9.91591 -9.91449 -9.90692 -9.90667 -9.90623 -9.90587 -9.90535 -9.90505 -9.90474 -9.90468 -9.90420 -9.90305 -9.90174 -9.89950 -9.88940 -0.80427 -0.78445 -0.75385 -0.73511 -0.71436 -0.69179 -0.67640 -0.67410 -0.65381 -0.63482 -0.58643 -0.57102 -0.56167 -0.54608 -0.53592 -0.51468 -0.49429 -0.46656 -0.45950 -0.44692 -0.42847 -0.42084 -0.40809 -0.40084 -0.38933 -0.38637 -0.37744 -0.37066 -0.36455 -0.36041 -0.35511 -0.34681 -0.34066 -0.33780 -0.33048 -0.32034 -0.31225 -0.30420 -0.30097 -0.29800 -0.28221 -0.27745 -0.26667 -0.25494 -0.23717 -0.22340 -0.20044 -0.17640 -0.08637 -0.06406 -0.03682 -0.02404 -0.00201 0.01518 0.06175 0.08138 0.09681 0.10357 0.10588 0.11015 0.11541 0.11628 0.12560 0.12853 0.13207 0.13639 0.13869 0.14405 0.15321 0.15452 0.16491 0.16841 0.18422 0.18675 0.19710 0.20525 0.20914 0.22484 0.22611 0.22795 0.23059 0.23831 0.24465 0.24694 0.25314 0.26301 0.27143 0.27395 0.27761 0.28332 0.28742 0.29528 0.29955 0.30762 0.31731 0.32410 0.33444 0.33690 0.34214 0.34671 0.35050 0.35078 0.35825 0.36534 0.36809 0.37427 0.37592 0.38050 0.38357 0.38574 0.38953 0.39004 0.39668 0.39881 0.40853 0.41369 0.41727 0.42225 0.42925 0.43265 0.43601 0.44912 0.45238 0.46513 0.47778 0.48439 0.49463 0.50362 0.50788 0.52253 0.53049 0.53764 0.54886 0.55936 0.56468 0.57681 0.59598 0.60276 0.61444 0.61558 0.62550 0.63641 0.64809 0.65113 0.66788 0.68400 0.69442 0.70915 0.72890 0.73381 0.78597 0.79472 0.83986 0.84752 0.85445 0.89024 0.90821 0.92954 0.94080 0.94788 0.95562 0.96918 0.98385 0.99442 1.00601 1.01484 1.02065 1.03026 1.04298 1.06197 1.09758 1.11377 1.11567 1.13827 1.15564 1.16678 1.18554 1.19212 1.19645 1.19972 1.23239 1.26070 1.26388 1.27383 1.30400 1.33581 1.39156 1.40697 1.43718 1.46076 1.48080 1.50608 22.26529 22.43620 22.48449 22.53278 22.57170 22.58001 22.59673 22.60582 22.63329 22.64664 22.67425 22.68688 22.69259 22.71523 22.75370 22.76883 22.77992 22.79250 22.80236 22.82284 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 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 0.103727 0.216744 0.478328 0.190779 0.178070 0.455319 -0.620047 -0.798083 0.404739 -0.491181 -0.490835 -0.375322 -0.359449 -0.456362 -0.710479 -0.453523 -0.279334 -0.247831 -0.283188 -0.254674 0.262795 0.230016 0.244682 0.243191 0.237145 0.241387 0.249187 0.244093 0.222721 0.237044 0.227633 0.239506 0.225686 0.229650 0.227546 0.230322 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 C C C C C C C C C C C C C C C C C C C C 0.103727 0.216744 0.478328 0.190779 0.178070 0.455319 -0.127237 -0.553401 0.404739 -0.247990 -0.253690 -0.133935 -0.110261 -0.212269 -0.023081 -0.214017 -0.053648 -0.018182 -0.055642 -0.024352 0.00000 3.50188999e-02 1.62584675e-01 3.77145650e-03 4.02550440e+02 -4.76034984e+00 2.35330661e+02 -3.08886769e+00 3.40928681e+00 9.32913189e+01 -11.2522 -0.0008 -0.0007 -0.0003 1.8443 5.4639 50.7472 68.6778 99.1622 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.6352 68.6412 99.1498 139.3166 147.2706 184.0157 191.3712 223.5411 250.8362 281.5846 287.5800 341.5525 363.1353 388.6387 411.4939 444.2238 456.3348 505.9693 513.9050 522.8931 533.6536 560.8924 569.5660 581.0042 630.1793 636.1790 666.2477 708.3993 747.8046 752.3214 755.9557 763.4345 785.7316 807.0302 821.8067 830.0127 855.5660 863.4548 885.2481 891.6508 922.8210 925.2455 956.8816 963.3030 981.3127 984.0724 988.0782 990.1912 1030.9710 1036.7389 1054.1853 1063.2938 1091.7652 1114.8832 1139.1431 1167.3674 1178.1275 1178.8129 1204.7114 1230.2764 1236.9565 1252.0768 1268.1754 1292.0418 1298.2159 1322.9761 1335.5545 1370.5678 1391.9521 1397.0222 1407.1219 1407.8996 1429.9699 1434.1801 1452.3238 1470.0859 1484.2194 1495.8151 1496.6548 1530.3984 1545.3993 1564.6762 1593.5523 1613.5195 1625.2612 1638.3149 2981.8848 3003.1690 3062.3276 3075.7010 3086.5137 3116.8185 3119.4659 3120.8538 3121.7624 3133.2592 3133.8896 3144.9916 3154.9034 3158.8157 3172.4803 3232.1834 4.2451 4.0453 3.4304 3.3599 1.9587 4.0823 3.4460 1.6334 3.9109 4.4044 4.3719 4.9778 4.4229 2.6707 3.4290 4.9411 3.4299 3.7488 4.6320 3.6207 5.9705 3.4848 3.2750 4.6369 5.9439 3.5683 5.3622 3.4529 1.8373 2.8759 1.7868 1.6182 3.0334 1.5217 1.7449 1.9529 2.8884 1.6309 1.6614 4.0253 2.0594 2.4528 1.3917 1.4217 1.3880 4.0701 1.3451 1.4054 2.3852 3.4788 2.0188 1.9419 2.0141 2.0316 1.6388 1.2910 1.1405 1.1189 1.2810 2.0627 1.6249 1.3574 1.8047 2.1913 1.7371 1.4823 3.7653 4.1561 1.4352 3.1071 2.2135 2.3595 2.6355 6.2523 2.1935 1.0629 2.8174 1.9847 1.3248 1.1311 5.4662 7.1617 5.8015 5.9526 6.6568 6.7685 1.0358 1.0675 1.0927 1.1001 1.0986 1.0891 1.0878 1.0865 1.0866 1.0897 1.0906 1.0991 1.0962 1.0992 1.0961 1.0900 0.0064 0.0112 0.0199 0.0384 0.0250 0.0814 0.0744 0.0481 0.1450 0.2058 0.2130 0.3421 0.3436 0.2377 0.3421 0.5745 0.4208 0.5655 0.7207 0.5833 1.0018 0.6459 0.6260 0.9222 1.3907 0.8509 1.4024 1.0209 0.6053 0.9590 0.6016 0.5557 1.1034 0.5839 0.6943 0.7927 1.2457 0.7164 0.7671 1.8855 1.0333 1.2372 0.7508 0.7773 0.7875 2.3222 0.7737 0.8119 1.4937 2.2030 1.3219 1.2935 1.4145 1.4878 1.2530 1.0366 0.9326 0.9161 1.0954 1.8395 1.4649 1.2537 1.7101 2.1552 1.7249 1.5286 3.9571 4.5997 1.6384 3.5728 2.5822 2.7555 3.1752 7.5770 2.7259 1.3535 3.6567 2.6163 1.7484 1.5609 7.6915 10.3303 8.6800 9.1307 10.3601 10.7037 5.4262 5.6726 6.0376 6.1316 6.1661 6.2334 6.2366 6.2348 6.2389 6.3030 6.3106 6.4053 6.4288 6.4623 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