Gaussian 09 GINC-KIMIK2026 CBGUSER 000181626 EM64L-G09RevD.01 19-Sep-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 288.2567999999998 0 1 AuxInfo=1/0/N:17,18,23,24,21,22,19,20,15,16,13,14,6,5,9,10,11,12,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s15;s16;s19s21;s20s22;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10377.inp" -scrdir="/scratch/" chk=000181626.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 000181626 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 3 5 7 4 6 8 6 9 5 10 25 26 11 15 12 16 13 17 14 18 13 19 14 20 27 28 21 29 22 30 31 32 33 34 35 36 23 37 24 38 23 39 24 40 41 42 1.4264 1.4034 1.4639 1.4265 1.4034 1.4639 1.4021 1.4646 1.4021 1.4646 1.0934 1.0934 1.4142 1.4166 1.4142 1.4166 1.3595 1.4963 1.3595 1.4963 1.4482 1.4165 1.4482 1.4165 1.0893 1.0893 1.3855 1.0916 1.3855 1.0916 1.0986 1.0998 1.0998 1.0998 1.0986 1.0998 1.3847 1.0889 1.3847 1.0889 1.4098 1.0883 1.4098 1.0883 1.0887 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 6 2 2 5 1 1 4 2 2 3 1 1 11 2 2 12 3 3 13 4 4 14 7 7 13 8 8 14 9 9 11 10 10 12 7 7 21 8 8 22 9 9 9 31 31 32 10 10 10 34 34 35 11 11 23 12 12 24 15 15 23 16 16 24 19 19 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 7 7 6 8 8 6 9 9 5 10 10 4 25 25 3 26 26 11 15 15 12 16 16 13 17 17 14 18 18 13 19 19 14 20 20 11 27 27 12 28 28 21 29 29 22 30 30 31 32 33 32 33 33 34 35 36 35 36 36 23 37 37 24 38 38 23 39 39 24 40 40 21 41 41 22 42 42 118.8873 119.745 121.3677 118.8872 119.7446 121.3682 118.9067 119.2143 121.8791 118.9067 119.214 121.8793 122.2061 118.5127 119.2812 122.2061 118.5137 119.2802 119.2065 122.0461 118.7474 119.2068 122.0458 118.7474 120.2678 119.1803 120.5519 120.2682 119.1796 120.5522 119.737 119.7147 120.5483 119.7371 119.7148 120.5481 121.8295 121.1283 117.0423 121.8293 121.1288 117.0419 120.9067 119.2395 119.8538 120.9067 119.2397 119.8536 112.5764 111.2933 111.2944 106.7644 106.7641 107.8685 111.2935 112.5762 111.2943 106.7647 107.8683 106.7641 120.4938 119.1967 120.3095 120.4938 119.1967 120.3095 120.1138 120.3329 119.5533 120.1138 120.3328 119.5534 120.0236 120.4098 119.5666 120.0236 120.4094 119.567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 3 3 7 7 3 3 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 9 9 1 1 6 6 2 2 10 10 2 2 5 5 1 1 15 15 1 1 11 11 2 2 16 16 2 2 12 12 3 3 17 17 3 3 3 13 13 13 4 4 18 18 4 4 4 14 14 14 7 7 19 19 7 7 13 13 8 8 20 20 8 8 14 14 7 7 29 29 8 8 30 30 11 11 37 37 12 12 38 38 15 15 39 39 16 16 40 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 5 5 5 5 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 6 9 6 9 4 25 4 25 11 15 11 15 5 10 5 10 3 26 3 26 12 16 12 16 2 26 2 26 13 17 13 17 1 25 1 25 14 18 14 18 13 19 13 19 21 29 21 29 14 20 14 20 22 30 22 30 11 27 11 27 31 32 33 31 32 33 12 28 12 28 34 35 36 34 35 36 9 27 9 27 23 37 23 37 10 28 10 28 24 38 24 38 23 39 23 39 24 40 24 40 21 41 21 41 22 42 22 42 19 41 19 41 20 42 20 42 0.008 -179.9907 -179.9912 0.0101 -0.0054 179.994 179.9937 -0.0069 -0.0086 179.9907 179.9922 -0.0084 0.0062 -179.9943 -179.9935 0.006 -0.0035 179.9966 179.9961 -0.0038 -0.0008 179.9981 179.9996 -0.0015 -0.0036 179.9963 179.9951 -0.005 -0.0051 179.9939 179.9962 -0.0049 -0.0017 179.9989 179.9988 -0.0006 -0.0071 179.9923 179.9924 -0.0082 0.0021 -179.9988 -179.9973 0.0018 179.9994 -0.0011 -0.0013 179.9982 -0.0036 179.9976 179.9975 -0.0013 -179.9979 0.002 0.0009 -179.9991 -0.0016 179.9978 179.9995 -0.0011 -179.9995 -60.1772 60.1779 -0.0006 119.8217 -119.8232 0.0028 -179.9985 -179.9967 0.002 -60.1747 -179.9972 60.1804 119.8248 0.0022 -119.8202 0.0031 -179.9964 -179.996 0.0045 -0.0009 179.9992 179.9982 -0.0017 0.0026 -179.9961 -179.9985 0.0027 0.0005 -179.9995 -179.9983 0.0017 -0.0001 179.9996 -179.9997 0.0001 0.0003 -179.9997 -179.9996 0.0003 -0.0006 179.9993 179.9993 -0.0008 0.0008 -179.9988 -179.9993 0.0011 0.0011 -179.9988 -179.9987 0.0014 -0.0012 179.9984 179.9989 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14041 LenP2D= 44721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.67D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00815 0.00815 0.01428 0.01428 0.01484 0.01521 0.01556 0.01573 0.01675 0.01677 0.01684 0.01732 0.01758 0.01763 0.01783 0.01834 0.01973 0.01977 0.02010 0.02010 0.02023 0.02023 0.02053 0.02053 0.02053 0.02078 0.02078 0.02115 0.02115 0.02135 0.02135 0.02177 0.02178 0.02198 0.02199 0.07121 0.07152 0.07238 0.07238 0.14105 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16157 0.16210 0.20946 0.22000 0.22030 0.22551 0.22721 0.23482 0.23503 0.23972 0.24223 0.24512 0.24609 0.25000 0.25000 0.25000 0.25001 0.25075 0.27975 0.31856 0.32770 0.33626 0.33707 0.33708 0.33708 0.33725 0.33843 0.34284 0.34426 0.34485 0.34628 0.34729 0.34788 0.34889 0.34897 0.34939 0.34952 0.34966 0.34982 0.35015 0.35029 0.35122 0.36316 0.37030 0.38687 0.38948 0.39504 0.39706 0.40456 0.41155 0.41233 0.41388 0.42842 0.43624 0.43809 0.44409 0.44493 0.45755 0.46231 0.46689 0.46757 0.47765 0.48718 0.51327 0.51614 RFO step: Lambda=-7.44862126D-07. 1 2 0.00040878 0.00000010 0.00000005 0.00000001 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 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 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 2.74132 2.67218 2.77568 2.74132 2.67218 2.77568 2.67820 2.76413 2.67820 2.76413 2.06429 2.06429 2.71981 2.69739 2.71981 2.69739 2.61412 2.86626 2.61412 2.86626 2.73471 2.69832 2.73471 2.69832 2.07410 2.07410 2.65192 2.06830 2.65192 2.06830 2.08399 2.09203 2.09203 2.09203 2.08399 2.09203 2.64756 2.07245 2.64756 2.07245 2.68949 2.07037 2.68949 2.07037 2.07006 2.07006 2.05820 2.08969 2.13530 2.05820 2.08969 2.13530 2.07519 2.09632 2.11167 2.07519 2.09632 2.11167 2.14979 2.07791 2.05548 2.14979 2.07791 2.05548 2.06950 2.15311 2.06057 2.06951 2.15311 2.06057 2.07684 2.10422 2.10212 2.07684 2.10422 2.10212 2.09102 2.09112 2.10104 2.09102 2.09112 2.10104 2.14299 2.08661 2.05359 2.14299 2.08661 2.05359 2.11869 2.09628 2.06822 2.11869 2.09628 2.06822 1.93222 1.94915 1.94915 1.88015 1.88015 1.86967 1.94915 1.93222 1.94915 1.88015 1.86967 1.88015 2.11105 2.07299 2.09915 2.11105 2.07299 2.09915 2.09924 2.09202 2.09193 2.09924 2.09202 2.09193 2.08570 2.10213 2.09535 2.08571 2.10213 2.09535 0.00002 -3.14156 -3.14157 0.00003 -0.00002 3.14156 3.14158 -0.00002 -0.00003 3.14156 3.14156 -0.00004 0.00002 -3.14157 -3.14157 0.00002 -0.00002 3.14157 3.14158 -0.00002 -0.00001 3.14157 3.14157 -0.00002 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14159 -3.14157 0.00001 3.14159 -0.00002 -0.00001 3.14157 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14158 -0.00002 3.14158 3.14158 -0.00001 -3.14158 -1.04659 1.04662 0.00001 2.09500 -2.09498 0.00000 3.14159 3.14159 0.00000 -1.04658 -3.14157 1.04663 2.09501 0.00002 -2.09496 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14158 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0.00029 -0.00014 -0.00014 0.00029 -0.00014 -0.00014 0.00058 0.00007 0.00007 -0.00030 -0.00030 -0.00017 0.00007 0.00058 0.00007 -0.00030 -0.00017 -0.00030 0.00022 -0.00007 -0.00015 0.00022 -0.00007 -0.00015 -0.00018 -0.00014 0.00032 -0.00018 -0.00013 0.00032 0.00006 -0.00020 0.00014 0.00006 -0.00020 0.00014 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00007 0.00000 0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00007 0.00005 -0.00001 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.74150 2.67213 2.77576 2.74150 2.67213 2.77576 2.67829 2.76400 2.67829 2.76400 2.06427 2.06427 2.72020 2.69733 2.72020 2.69733 2.61439 2.86660 2.61439 2.86660 2.73463 2.69834 2.73463 2.69834 2.07390 2.07390 2.65195 2.06823 2.65195 2.06823 2.08365 2.09186 2.09186 2.09186 2.08365 2.09186 2.64753 2.07233 2.64753 2.07233 2.68924 2.07025 2.68924 2.07025 2.06997 2.06997 2.05802 2.08975 2.13541 2.05802 2.08975 2.13541 2.07503 2.09612 2.11204 2.07503 2.09612 2.11204 2.15014 2.07767 2.05538 2.15014 2.07767 2.05538 2.06963 2.15312 2.06044 2.06963 2.15312 2.06044 2.07707 2.10462 2.10150 2.07707 2.10462 2.10150 2.09079 2.09087 2.10153 2.09079 2.09087 2.10153 2.14302 2.08632 2.05384 2.14302 2.08632 2.05384 2.11898 2.09613 2.06807 2.11898 2.09613 2.06807 1.93281 1.94922 1.94921 1.87986 1.87985 1.86949 1.94922 1.93281 1.94921 1.87986 1.86949 1.87986 2.11126 2.07293 2.09900 2.11126 2.07293 2.09900 2.09906 2.09189 2.09224 2.09906 2.09189 2.09224 2.08577 2.10193 2.09549 2.08577 2.10193 2.09549 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14158 -0.00001 -0.00002 3.14157 3.14157 -0.00002 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 3.14159 -0.00001 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -0.00001 3.14159 3.14159 0.00000 -3.14159 -1.04653 1.04655 0.00001 2.09506 -2.09505 0.00000 3.14159 3.14159 0.00000 -1.04653 -3.14158 1.04655 2.09507 0.00001 -2.09504 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000040 0.001544 0.000409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.479707e-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 1 1 1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 3 5 7 4 6 8 6 9 5 10 25 26 11 15 12 16 13 17 14 18 13 19 14 20 27 28 21 29 22 30 31 32 33 34 35 36 23 37 24 38 23 39 24 40 41 42 1.4506 1.4141 1.4688 1.4506 1.4141 1.4688 1.4172 1.4627 1.4172 1.4627 1.0924 1.0924 1.4393 1.4274 1.4393 1.4274 1.3833 1.5168 1.3833 1.5168 1.4471 1.4279 1.4471 1.4279 1.0976 1.0976 1.4033 1.0945 1.4033 1.0945 1.1028 1.1071 1.1071 1.1071 1.1028 1.1071 1.401 1.0967 1.401 1.0967 1.4232 1.0956 1.4232 1.0956 1.0954 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 3 3 5 4 4 6 1 1 6 2 2 5 1 1 4 2 2 3 1 1 11 2 2 12 3 3 13 4 4 14 7 7 13 8 8 14 9 9 11 10 10 12 7 7 21 8 8 22 9 9 9 31 31 32 10 10 10 34 34 35 11 11 23 12 12 24 15 15 23 16 16 24 19 19 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 7 7 6 8 8 6 9 9 5 10 10 4 25 25 3 26 26 11 15 15 12 16 16 13 17 17 14 18 18 13 19 19 14 20 20 11 27 27 12 28 28 21 29 29 22 30 30 31 32 33 32 33 33 34 35 36 35 36 36 23 37 37 24 38 38 23 39 39 24 40 40 21 41 41 22 42 42 117.9262 119.7304 122.3434 117.9262 119.7304 122.3434 118.8998 120.1105 120.9896 118.8998 120.1105 120.9897 123.174 119.0555 117.7705 123.174 119.0555 117.7705 118.5739 123.3639 118.0622 118.5739 123.3639 118.0622 118.994 120.5632 120.4428 118.994 120.5631 120.4429 119.8068 119.8122 120.381 119.8068 119.8122 120.381 122.7844 119.5538 117.6618 122.7844 119.5538 117.6618 121.392 120.1079 118.5001 121.392 120.1079 118.5001 110.7083 111.678 111.6779 107.7248 107.7247 107.124 111.6779 110.7083 111.6779 107.7248 107.124 107.7248 120.954 118.7738 120.2722 120.954 118.7738 120.2722 120.2775 119.864 119.8585 120.2775 119.864 119.8585 119.5021 120.4432 120.0547 119.5021 120.4432 120.0547 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 7 3 3 7 7 3 3 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 9 9 1 1 6 6 2 2 10 10 2 2 5 5 1 1 15 15 1 1 11 11 2 2 16 16 2 2 12 12 3 3 17 17 3 3 3 13 13 13 4 4 18 18 4 4 4 14 14 14 7 7 19 19 7 7 13 13 8 8 20 20 8 8 14 14 7 7 29 29 8 8 30 30 11 11 37 37 12 12 38 38 15 15 39 39 16 16 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 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-0.0013 -0.0003 179.9999 179.9994 -0.0004 -0.0002 179.9997 -179.9998 0.0 -0.0001 -179.9997 179.9998 0.0002 -0.0005 179.9996 179.9995 -0.0004 0.0008 -179.9997 -179.9988 0.0007 179.9997 -0.0009 -0.0007 179.9987 0.0001 -180.0001 -179.9997 0.0002 180.0001 -0.0002 -0.0002 179.9995 -0.0009 179.9995 179.9992 -0.0004 -179.9995 -59.9654 59.9667 0.0004 120.0345 -120.0334 -0.0003 179.9999 179.9997 -0.0002 -59.9647 -179.9987 59.9674 120.0354 0.0014 -120.0325 0.0006 -179.9998 -179.999 0.0007 -0.0003 179.9999 179.9993 -0.0005 0.0005 -179.9997 -179.9993 0.0005 -0.0001 180.0 179.9998 -0.0001 0.0001 179.9999 -179.9993 0.0005 0.0 180.0 -179.9997 0.0002 -0.0002 180.0 179.9995 -0.0002 -0.0001 -179.9999 179.9998 0.0 0.0003 -179.9999 -179.9994 0.0004 0.0001 -180.0001 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2567999999998 AuxInfo=1/0/N:17,18,23,24,21,22,19,20,15,16,13,14,6,5,9,10,11,12,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s15;s16;s19s21;s20s22;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.840202 0.000000 1.426438 2.456132 0.000000 2.456131 1.426452 2.840406 0.000000 1.403366 2.435998 2.436856 1.402069 0.000000 2.435998 1.403353 1.402083 2.436856 2.782132 0.000000 1.463851 4.304029 2.499912 3.797171 2.500192 3.775362 0.000000 4.304032 1.463853 3.797180 2.499920 3.775358 2.500189 5.767871 0.000000 2.493826 3.802284 1.464611 4.304888 3.772720 2.505983 2.867566 5.005443 0.000000 3.802293 2.493839 4.304894 1.464616 2.505979 3.772720 5.005442 2.867568 5.769441 0.000000 2.482595 5.139673 2.861654 4.938726 3.773318 4.263616 1.414232 6.571172 2.453969 6.258390 0.000000 5.139675 2.482601 4.938732 2.861661 4.263609 3.773313 6.571170 1.414231 6.258388 2.453968 7.555948 0.000000 2.846929 4.905641 2.449569 5.115713 4.249855 3.734420 2.475691 6.216280 1.359459 6.552260 1.448183 7.388230 0.000000 4.905646 2.846942 5.115720 2.449575 3.734413 4.249854 6.216276 2.475696 6.552259 1.359454 7.388229 1.448187 7.501600 0.000000 2.519947 5.200851 3.807216 4.347939 2.945984 4.955495 1.416579 6.632727 4.283280 5.259498 2.435937 7.209574 3.763655 6.583118 0.000000 5.200851 2.519943 4.347951 3.807223 4.955491 2.945981 6.632728 1.416577 5.259501 4.283279 7.209578 2.435934 6.583125 3.763658 7.663628 0.000000 3.855352 4.339291 2.553611 5.212765 4.990454 2.936906 4.363852 5.220237 1.496290 6.638091 3.829042 6.598827 2.480927 7.186232 5.779504 5.061903 0.000000 4.339292 3.855362 5.212760 2.553607 2.936894 4.990449 5.220225 4.363854 6.638082 1.496291 6.598817 3.829045 7.186221 2.480928 5.061887 5.779504 7.701929 0.000000 3.781894 6.526947 4.278116 6.213052 4.947413 5.680115 2.447965 7.969446 3.736866 7.453153 1.416512 8.911233 2.487773 8.649762 2.797697 8.626062 4.967532 7.606167 0.000000 6.526945 3.781895 6.213057 4.278118 5.680103 4.947407 7.969439 2.447962 7.453150 3.736857 8.911230 1.416507 8.649761 2.487770 8.626052 2.797696 7.606178 4.967530 10.283032 0.000000 3.786969 6.550338 4.937435 5.733260 4.331232 6.190742 2.437686 7.994156 5.105730 6.617357 2.808843 8.594837 4.257026 7.951688 1.385450 8.981136 6.565962 6.305756 2.420361 10.011334 0.000000 6.550340 3.786968 5.733273 4.937444 6.190738 4.331231 7.994158 2.437685 6.617362 5.105729 8.594843 2.808842 7.951697 4.257028 8.981137 1.385452 6.305775 6.565964 10.011345 2.420362 10.316462 0.000000 4.284007 7.123833 5.128505 6.542220 5.169579 6.497230 2.820376 8.587666 4.885176 7.605698 2.431945 9.364836 3.755972 8.893704 2.422149 9.411013 6.222531 7.483862 1.384654 10.771322 1.409769 10.784046 0.000000 7.123833 4.284008 6.542229 5.128512 6.497223 5.169575 8.587665 2.820374 7.605699 4.885172 9.364838 2.431943 8.893709 3.755974 9.411009 2.422148 7.483876 6.222533 10.771328 1.384657 10.784041 1.409767 11.407747 0.000000 2.151694 3.427578 3.423126 2.158888 1.093368 3.875481 2.702777 4.655516 4.643038 2.725816 4.107267 4.901141 4.884604 4.077043 2.576224 5.922273 5.958268 2.550207 5.057477 6.295785 3.905101 7.092921 4.979780 7.253603 0.000000 3.427566 2.151691 2.158888 3.423133 3.875478 1.093365 4.655507 2.702792 2.725803 4.643048 4.901132 4.107280 4.077034 4.884618 5.922266 2.576243 2.550203 5.958271 6.295781 5.057492 7.092912 3.905121 7.253596 4.979798 4.968835 0.000000 3.935643 5.889231 3.450905 6.185805 5.338811 4.637488 3.439177 7.137596 2.136803 7.629964 2.172181 8.364618 1.089341 8.549233 4.606460 7.367849 2.706714 8.274810 2.675088 9.584014 4.850864 8.707636 4.055676 9.734419 5.951349 4.802604 0.000000 5.889242 3.935657 6.185815 3.450916 4.637487 5.338812 7.137599 3.439180 7.629967 2.136806 8.364623 2.172182 8.549237 1.089343 7.367849 4.606459 8.274823 2.706727 9.584020 2.675078 8.707634 4.850860 9.734421 4.055670 4.802622 5.951364 9.606152 0.000000 2.741705 5.027365 4.158217 3.937139 2.604817 5.083603 2.170014 6.378334 4.933283 4.589539 3.423961 6.751339 4.641832 5.945442 1.091607 7.545324 6.410978 4.161381 3.889297 8.154851 2.148664 8.795218 3.412021 9.065559 1.872921 6.131452 5.565570 6.627326 0.000000 5.027369 2.741700 3.937157 4.158225 5.083605 2.604821 6.378342 2.170011 4.589551 4.933284 6.751352 3.423955 5.945458 4.641833 7.545332 1.091601 4.161406 6.410978 8.154870 3.889290 8.795226 2.148659 9.065571 3.412013 6.131461 1.872946 6.627335 5.565567 7.583928 0.000000 4.661991 5.429248 3.490907 6.247010 5.902534 4.025900 4.893798 6.313679 2.169753 7.688501 4.061285 7.696088 2.613760 8.275441 6.276065 6.095431 1.098554 8.696585 4.958451 8.686876 6.869605 7.293897 6.303768 8.515196 6.807737 3.630000 2.371004 9.364565 7.032515 5.145816 0.000000 4.204016 4.242275 2.862285 5.241981 5.196390 2.916309 4.871245 4.954091 2.154888 6.605783 4.472216 6.339020 3.210106 7.033438 6.267083 4.661317 1.099771 7.751525 5.641650 7.258130 7.124278 5.839393 6.856215 7.049798 6.203093 2.345924 3.469960 8.107722 6.817729 3.730325 1.764447 0.000000 4.204093 4.242297 2.862305 5.242103 5.196526 2.916270 4.871277 4.954042 2.154900 6.605947 4.472232 6.339020 3.210125 7.033541 6.267092 4.661134 1.099770 7.751778 5.641642 7.258073 7.124268 5.839180 6.856200 7.049650 6.203268 2.345742 3.469988 8.107846 6.817740 3.730051 1.764442 1.777981 0.000000 4.242271 4.204004 5.241965 2.862260 2.916284 5.196373 4.954085 4.871217 6.605757 2.154888 6.338995 4.472214 7.033403 3.210123 4.661344 6.267033 7.751510 1.099768 7.258104 5.641646 5.839409 7.124235 7.049786 6.856195 2.345901 6.203086 8.107677 3.470013 3.730392 6.817663 8.700545 7.753048 7.954574 0.000000 5.429249 4.662001 6.247006 3.490903 4.025888 5.902530 6.313666 4.893801 7.688492 2.169751 7.696077 4.061290 8.275430 2.613760 6.095413 6.276066 8.696587 1.098553 8.686863 4.958451 7.293876 6.869608 8.515178 6.303771 3.630002 6.807743 9.364552 2.371017 5.145789 7.032515 9.713658 8.700561 8.700827 1.764446 0.000000 4.242297 4.204115 5.242099 2.862312 2.916267 5.196527 4.954015 4.871303 6.605946 2.154899 6.339017 4.472235 7.033545 3.210107 4.661067 6.267137 7.751783 1.099769 7.258069 5.641638 5.839120 7.124309 7.049624 6.856218 2.345761 6.203271 8.107856 3.469958 3.729930 6.817800 8.700829 7.954594 7.753621 1.777976 1.764441 0.000000 4.647957 7.268656 4.896614 7.103561 5.901748 6.280375 3.429712 8.676105 4.056075 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1.414056 2.469842 2.454649 1.417244 0.000000 2.469842 1.414056 1.417245 2.454649 2.797833 0.000000 1.468827 4.362062 2.524912 3.839801 2.525742 3.812331 0.000000 4.362063 1.468827 3.839801 2.524912 3.812331 2.525742 5.830833 0.000000 2.524453 3.822210 1.462713 4.333224 3.798356 2.506560 2.912881 5.030988 0.000000 3.822210 2.524453 4.333224 1.462714 2.506560 3.798356 5.030988 2.912881 5.795932 0.000000 2.500233 5.195372 2.876620 4.990223 3.812437 4.293784 1.439261 6.632130 2.485116 6.299043 0.000000 5.195372 2.500234 4.990223 2.876621 4.293784 3.812437 6.632130 1.439261 6.299043 2.485116 7.623296 0.000000 2.861337 4.942521 2.452492 5.151238 4.274022 3.751892 2.497268 6.260430 1.383334 6.581248 1.447145 7.442655 0.000000 4.942521 2.861337 5.151238 2.452492 3.751892 4.274022 6.260430 2.497268 6.581248 1.383333 7.442655 1.447146 7.540560 0.000000 2.549703 5.293317 3.853788 4.427496 3.010342 5.018589 1.427398 6.730252 4.338559 5.320506 2.458015 7.304104 3.786304 6.665461 0.000000 5.293317 2.549703 4.427496 3.853788 5.018589 3.010341 6.730252 1.427398 5.320505 4.338559 7.304104 2.458015 6.665461 3.786304 7.789025 0.000000 3.915366 4.376870 2.587728 5.265449 5.042178 2.965083 4.429576 5.261131 1.516759 6.693071 3.871543 6.661067 2.518011 7.238162 5.854775 5.133946 0.000000 4.376870 3.915366 5.265449 2.587728 2.965082 5.042178 5.261131 4.429576 6.693071 1.516759 6.661067 3.871543 7.238161 2.518011 5.133946 5.854775 7.784772 0.000000 3.811447 6.597346 4.304316 6.281654 5.004427 5.721540 2.480679 8.044371 3.775157 7.510724 1.427890 8.993599 2.494637 8.721994 2.820715 8.731803 5.010091 7.685485 0.000000 6.597346 3.811447 6.281654 4.304317 5.721540 5.004426 8.044371 2.480679 7.510724 3.775156 8.993599 1.427890 8.721994 2.494638 8.731803 2.820715 7.685486 5.010091 10.379438 0.000000 3.831086 6.656280 4.992413 5.830377 4.413137 6.263840 2.468527 8.105752 5.168379 6.699389 2.836371 8.706886 4.283504 8.054760 1.403335 9.119355 6.642313 6.401449 2.439735 10.134673 0.000000 6.656280 3.831086 5.830377 4.992414 6.263840 4.413137 8.105752 2.468527 6.699389 5.168379 8.706886 2.836371 8.054760 4.283504 9.119355 1.403335 6.401450 6.642313 10.134673 2.439735 10.468767 0.000000 4.332563 7.224485 5.179976 6.638248 5.252112 6.565653 2.864441 8.693264 4.945581 7.688706 2.461643 9.475030 3.781378 8.994985 2.451300 9.544848 6.289080 7.584679 1.401030 10.894128 1.423216 10.933917 0.000000 7.224485 4.332563 6.638249 5.179976 6.565653 5.252112 8.693263 2.864441 7.688705 4.945581 9.475029 2.461643 8.994985 3.781378 9.544848 2.451300 7.584679 6.289080 10.894128 1.401030 10.933917 1.423216 11.556690 0.000000 2.166380 3.450326 3.447844 2.155118 1.092374 3.890099 2.745330 4.677038 4.684781 2.694709 4.170929 4.906413 4.928134 4.068874 2.666811 5.969488 6.021356 2.541028 5.145137 6.309211 4.018869 7.145519 5.094894 7.296082 0.000000 3.450326 2.166380 2.155118 3.447844 3.890099 1.092374 4.677037 2.745331 2.694708 4.684781 4.906412 4.170930 4.068873 4.928135 5.969488 2.666812 2.541027 6.021357 6.309211 5.145138 7.145519 4.018870 7.296082 5.094895 4.982412 0.000000 3.958644 5.922180 3.453669 6.224906 5.371561 4.649474 3.474611 7.175216 2.148496 7.664054 2.184869 8.416710 1.097565 8.589687 4.641354 7.439733 2.716228 8.335513 2.691402 9.652982 4.887809 8.801375 4.088975 9.829353 6.008030 4.782586 0.000000 5.922180 3.958644 6.224907 3.453669 4.649474 5.371561 7.175216 3.474611 7.664054 2.148496 8.416710 2.184869 8.589687 1.097565 7.439734 4.641353 8.335514 2.716228 9.652982 2.691402 8.801375 4.887809 9.829353 4.088975 4.782587 6.008030 9.649595 0.000000 2.798256 5.158207 4.236121 4.053001 2.704065 5.182042 2.191522 6.515223 5.011146 4.683634 3.457698 6.881369 4.682061 6.062996 1.094499 7.706369 6.514047 4.256773 3.914897 8.294067 2.152455 8.967501 3.433148 9.232748 1.998645 6.218458 5.614615 6.729416 0.000000 5.158206 2.798255 4.053001 4.236121 5.182042 2.704065 6.515222 2.191522 4.683633 5.011146 6.881369 3.457698 6.062996 4.682061 7.706368 1.094499 4.256773 6.514047 8.294066 3.914897 8.967500 2.152456 9.232748 3.433148 6.218458 1.998645 6.729415 5.614615 7.778379 0.000000 4.692063 5.465338 3.503427 6.288529 5.932947 4.051385 4.921738 6.362031 2.167873 7.732813 4.059538 7.763834 2.612595 8.324903 6.307245 6.184882 1.102798 8.762695 4.951305 8.777847 6.895850 7.412451 6.317534 8.635216 6.849201 3.633223 2.339694 9.422464 7.091067 5.260039 0.000000 4.278505 4.285708 2.910955 5.304092 5.259987 2.955265 4.950113 4.998292 2.183265 6.672091 4.527680 6.406605 3.256979 7.092894 6.358470 4.731989 1.107057 7.846191 5.697276 7.341296 7.216841 5.933146 6.937454 7.151059 6.275400 2.349177 3.489323 8.177342 6.939408 3.818866 1.784687 0.000000 4.278512 4.285729 2.910962 5.304121 5.260009 2.955281 4.950104 4.998309 2.183264 6.672129 4.527668 6.406633 3.256973 7.092932 6.358451 4.731987 1.107057 7.846233 5.697256 7.341320 7.216816 5.933144 6.937429 7.151071 6.275428 2.349193 3.489317 8.177384 6.939386 3.818841 1.784686 1.781255 0.000000 4.285701 4.278500 5.304086 2.910949 2.955257 5.259981 4.998285 4.950109 6.672083 2.183264 6.406596 4.527681 7.092884 3.256984 4.731987 6.358463 7.846184 1.107057 7.341287 5.697279 5.933143 7.216836 7.151052 6.937454 2.349167 6.275396 8.177331 3.489333 3.818872 6.939397 8.775036 7.861359 8.060673 0.000000 5.465339 4.692064 6.288529 3.503427 4.051385 5.932947 6.362031 4.921739 7.732812 2.167873 7.763834 4.059539 8.324903 2.612595 6.184881 6.307245 8.762695 1.102798 8.777846 4.951305 7.412451 6.895851 8.635215 6.317535 3.633223 6.849201 9.422464 2.339694 5.260039 7.091067 9.767256 8.775043 8.775094 1.784687 0.000000 4.285735 4.278516 5.304127 2.910967 2.955287 5.260014 4.998314 4.950108 6.672135 2.183264 6.406641 4.527666 7.092940 3.256968 4.731988 6.358457 7.846239 1.107057 7.341329 5.697253 5.933146 7.216820 7.151077 6.937429 2.349203 6.275431 8.177393 3.489308 3.818835 6.939395 8.775098 8.060685 7.861450 1.781255 1.784687 0.000000 4.677942 7.329937 4.915547 7.168174 5.957428 6.312557 3.467044 8.740955 4.084402 8.458100 2.179256 9.784352 2.702971 9.620258 3.917362 9.295919 5.070556 8.718726 1.096693 11.139525 3.438829 10.695671 2.171347 11.553752 6.184997 6.751548 2.433683 10.585836 5.011586 8.749913 4.771082 5.789878 5.789859 8.389855 9.816405 8.389904 0.000000 7.329938 4.677942 7.168175 4.915548 6.312557 5.957428 8.740955 3.467044 8.458100 4.084402 9.784353 2.179256 9.620258 2.702971 9.295920 3.917362 8.718726 5.070557 11.139525 1.096693 10.695671 3.438829 11.553752 2.171347 6.751549 6.184998 10.585836 2.433683 8.749914 5.011586 9.816405 8.389866 8.389895 5.789885 4.771083 5.789852 11.952020 0.000000 4.715185 7.435618 5.971300 6.465227 5.067740 7.181058 3.457119 8.853433 6.240939 7.154212 3.931961 9.323768 5.379095 8.534108 2.168139 9.948330 7.725133 6.630181 3.431482 10.743693 1.095591 11.266449 2.185967 11.633389 4.468528 8.110494 5.965348 9.181918 2.471156 9.873227 7.991423 8.281650 8.281620 6.102257 7.561246 6.102241 4.344260 11.220002 0.000000 7.435617 4.715185 6.465227 5.971300 7.181058 5.067739 8.853433 3.457119 7.154211 6.240939 9.323768 3.931961 8.534108 5.379095 9.948330 2.168139 6.630181 7.725133 10.743693 3.431482 11.266448 1.095591 11.633389 2.185967 8.110494 4.468528 9.181917 5.965348 9.873227 2.471156 7.561246 6.102256 6.102241 8.281643 7.991424 8.281626 11.220001 4.344260 12.110792 0.000000 5.427980 8.319694 6.246212 7.720060 6.325590 7.641688 3.959849 9.788435 5.911680 8.737448 3.455877 10.564506 4.664894 10.057998 3.441648 10.629396 7.181754 8.556769 2.172119 11.985108 2.187949 12.021022 1.095430 12.652001 6.107810 8.342746 4.784482 10.870171 4.331114 10.295027 7.094157 7.846516 7.846489 8.087893 9.584734 8.087917 2.508921 12.634289 2.517288 12.708007 0.000000 8.319694 5.427981 7.720060 6.246212 7.641688 6.325590 9.788434 3.959848 8.737448 5.911680 10.564506 3.455877 10.057998 4.664894 10.629396 3.441648 8.556769 7.181754 11.985108 2.172119 12.021022 2.187949 12.652001 1.095430 8.342746 6.107811 10.870171 4.784482 10.295028 4.331114 9.584734 8.087901 8.087910 7.846518 7.094158 7.846488 12.634289 2.508921 12.708007 2.517288 13.747330 0.000000 0.5143329 0.1427552 0.1118992 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= 264 264 264 265 265 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14001 LenP2D= 44477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.03D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 264 264 264 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -923.807297450274 -923.932112249880 -0.124814799605 -924.134405888427 -0.202293638547 -924.127230900685 0.007174987742 -924.143177895113 -0.015946994429 -924.143680952242 -0.000503057129 -924.143712244190 -0.000031291947 -924.143719335494 -0.000007091304 -924.144055582911 -0.000336247417 -924.144056060960 -0.000000478049 -924.144056017559 0.000000043401 -924.144056221893 -0.000000204334 -924.144056231352 -0.000000009459 -924.144056231883 -0.000000000531 -924.144056231919 -0.000000000036 -924.144056231900 0.000000000020 -924.144056232 16 9.202419431779e+02 -5.773190395557e+03 2.114583085888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55030075e-06 6.98244463e-06 -5.98045593e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008994520 -0.007843349 0.000003324 -0.008997125 0.007828918 0.000002379 0.008620036 0.010917268 -0.000002071 -0.008633339 -0.010910413 -0.000002044 0.004895852 -0.007369291 -0.000000893 -0.004881296 0.007373473 -0.000001416 -0.011078962 -0.007471244 -0.000003036 0.011080249 0.007472171 -0.000000662 -0.017307147 0.001730910 0.000002736 0.017313729 -0.001730842 -0.000000168 0.002856581 0.013386759 0.000000137 -0.002853241 -0.013389486 -0.000000840 0.016850456 -0.010976132 -0.000000935 -0.016854826 0.010978305 0.000001326 -0.008951675 -0.003372973 -0.000001496 0.008947973 0.003371162 -0.000001547 -0.001879474 0.009193324 -0.000002104 0.001877232 -0.009192694 0.000000617 0.000344103 0.007508585 -0.000001737 -0.000343704 -0.007501131 -0.000000466 0.006199799 -0.008357252 0.000001727 -0.006196954 0.008353248 0.000001141 0.011138891 -0.003956312 0.000000841 -0.011133288 0.003952269 0.000002048 -0.003279240 0.000691672 0.000000071 0.003277117 -0.000690500 -0.000000938 0.001686612 0.005026916 0.000000308 -0.001685069 -0.005026250 -0.000000613 0.001818958 -0.002423691 0.000001593 -0.001816230 0.002426291 0.000000839 0.003945871 0.000191533 -0.000000014 -0.004163516 0.001197052 -0.002769377 -0.004163657 0.001197224 0.002769935 0.004164049 -0.001196960 -0.002771508 -0.003945968 -0.000192252 0.000000025 0.004164192 -0.001197563 0.002770419 0.002739081 0.004286899 -0.000000234 -0.002742705 -0.004291610 0.000000093 0.001593230 -0.004689999 0.000000871 -0.001595332 0.004694512 0.000000881 0.004752802 -0.000320476 0.000000972 -0.004758585 0.000321931 -0.000000184 0.017313729 0.005857116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.151556777732 -924.151581436362 -0.000024658629 -924.151579795536 0.000001640825 -924.151582260251 -0.000002464714 -924.151582362483 -0.000000102232 -924.151582372979 -0.000000010496 -924.151582374712 -0.000000001733 -924.151582375043 -0.000000000332 -924.151582374970 0.000000000074 -924.151582375023 -0.000000000054 -924.151582375 10 9.192498712501e+02 -5.735964510418e+03 2.096547798980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.918024 -9.918014 -9.916972 -9.916972 -9.916960 -9.916952 -9.915797 -9.915789 -9.914976 -9.914973 -9.906551 -9.906547 -9.906191 -9.906191 -9.905695 -9.905693 -9.904826 -9.904824 -9.903242 -9.903231 -9.901640 -9.901635 -9.894687 -9.894685 -0.808097 -0.793196 -0.768744 -0.752005 -0.729335 -0.714988 -0.690614 -0.690216 -0.677467 -0.658397 -0.646497 -0.622078 -0.618682 -0.583483 -0.567792 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AuxInfo=1/0/N:17,18,23,24,21,22,19,20,15,16,13,14,6,5,9,10,11,12,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s15;s16;s19s21;s20s22;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27215.inp" -scrdir="/scratch/" chk=000181626-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 000181626 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000068 0.001292 0.000518 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.201060e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1796.0152351372 276 648 276 81 81 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 42 42 42 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 0 288.2567999999998 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6.693070 1.516759 6.661067 3.871543 7.238161 2.518010 5.133947 5.854774 7.784772 0.000000 3.811447 6.597345 4.304316 6.281654 5.004427 5.721540 2.480679 8.044371 3.775156 7.510724 1.427890 8.993599 2.494637 8.721993 2.820715 8.731803 5.010091 7.685486 0.000000 6.597345 3.811447 6.281653 4.304316 5.721539 5.004426 8.044370 2.480678 7.510723 3.775156 8.993598 1.427889 8.721993 2.494638 8.731803 2.820715 7.685486 5.010091 10.379437 0.000000 3.831086 6.656279 4.992414 5.830377 4.413138 6.263841 2.468527 8.105753 5.168379 6.699389 2.836371 8.706886 4.283504 8.054760 1.403335 9.119356 6.642313 6.401450 2.439736 10.134673 0.000000 6.656279 3.831086 5.830377 4.992414 6.263841 4.413137 8.105752 2.468526 6.699388 5.168380 8.706885 2.836371 8.054760 4.283505 9.119356 1.403336 6.401450 6.642313 10.134673 2.439736 10.468767 0.000000 4.332563 7.224485 5.179977 6.638249 5.252113 6.565654 2.864442 8.693264 4.945581 7.688706 2.461644 9.475030 3.781378 8.994985 2.451300 9.544849 6.289081 7.584679 1.401031 10.894128 1.423215 10.933918 0.000000 7.224485 4.332563 6.638249 5.179977 6.565653 5.252112 8.693263 2.864441 7.688705 4.945581 9.475029 2.461643 8.994985 3.781378 9.544849 2.451300 7.584680 6.289080 10.894128 1.401030 10.933917 1.423216 11.556691 0.000000 2.166380 3.450326 3.447844 2.155118 1.092374 3.890099 2.745330 4.677038 4.684781 2.694710 4.170929 4.906413 4.928134 4.068874 2.666811 5.969488 6.021357 2.541028 5.145137 6.309211 4.018870 7.145520 5.094894 7.296083 0.000000 3.450325 2.166381 2.155118 3.447845 3.890100 1.092374 4.677037 2.745332 2.694708 4.684782 4.906411 4.170930 4.068873 4.928135 5.969488 2.666813 2.541027 6.021357 6.309210 5.145137 7.145519 4.018870 7.296082 5.094895 4.982413 0.000000 3.958644 5.922180 3.453669 6.224906 5.371561 4.649475 3.474611 7.175217 2.148496 7.664054 2.184868 8.416710 1.097565 8.589686 4.641353 7.439734 2.716228 8.335513 2.691401 9.652982 4.887808 8.801375 4.088975 9.829353 6.008029 4.782586 0.000000 5.922180 3.958644 6.224906 3.453669 4.649474 5.371561 7.175216 3.474610 7.664053 2.148495 8.416710 2.184869 8.589686 1.097565 7.439734 4.641353 8.335514 2.716227 9.652982 2.691402 8.801375 4.887809 9.829353 4.088975 4.782587 6.008031 9.649595 0.000000 2.798256 5.158206 4.236121 4.053000 2.704065 5.182042 2.191522 6.515223 5.011145 4.683634 3.457698 6.881369 4.682060 6.062995 1.094499 7.706368 6.514047 4.256773 3.914897 8.294066 2.152456 8.967500 3.433148 9.232748 1.998644 6.218458 5.614614 6.729415 0.000000 5.158206 2.798256 4.053000 4.236122 5.182042 2.704064 6.515222 2.191523 4.683633 5.011146 6.881368 3.457698 6.062995 4.682061 7.706369 1.094499 4.256773 6.514047 8.294066 3.914897 8.967500 2.152456 9.232748 3.433148 6.218459 1.998645 6.729415 5.614615 7.778378 0.000000 4.692063 5.465339 3.503427 6.288530 5.932948 4.051386 4.921739 6.362032 2.167873 7.732813 4.059538 7.763834 2.612595 8.324904 6.307246 6.184882 1.102798 8.762695 4.951304 8.777847 6.895850 7.412452 6.317535 8.635217 6.849201 3.633223 2.339694 9.422464 7.091066 5.260039 0.000000 4.278505 4.285707 2.910955 5.304093 5.259987 2.955265 4.950114 4.998292 2.183265 6.672091 4.527679 6.406605 3.256979 7.092894 6.358471 4.731989 1.107057 7.846190 5.697275 7.341296 7.216841 5.933146 6.937454 7.151060 6.275400 2.349176 3.489324 8.177342 6.939407 3.818866 1.784687 0.000000 4.278511 4.285729 2.910962 5.304122 5.260010 2.955280 4.950105 4.998310 2.183264 6.672129 4.527668 6.406633 3.256973 7.092931 6.358451 4.731987 1.107057 7.846233 5.697256 7.341319 7.216816 5.933143 6.937430 7.151071 6.275428 2.349193 3.489317 8.177384 6.939385 3.818841 1.784687 1.781255 0.000000 4.285701 4.278500 5.304086 2.910948 2.955257 5.259982 4.998285 4.950109 6.672083 2.183264 6.406596 4.527681 7.092884 3.256983 4.731988 6.358463 7.846185 1.107057 7.341287 5.697278 5.933143 7.216836 7.151053 6.937454 2.349168 6.275396 8.177331 3.489333 3.818872 6.939397 8.775037 7.861359 8.060673 0.000000 5.465339 4.692064 6.288529 3.503427 4.051385 5.932947 6.362031 4.921739 7.732812 2.167873 7.763834 4.059540 8.324903 2.612595 6.184881 6.307246 8.762696 1.102798 8.777846 4.951306 7.412451 6.895852 8.635216 6.317535 3.633223 6.849202 9.422463 2.339695 5.260038 7.091068 9.767257 8.775043 8.775094 1.784686 0.000000 4.285735 4.278516 5.304127 2.910966 2.955286 5.260014 4.998314 4.950107 6.672135 2.183264 6.406641 4.527666 7.092940 3.256967 4.731988 6.358457 7.846239 1.107057 7.341329 5.697252 5.933147 7.216820 7.151078 6.937428 2.349204 6.275432 8.177393 3.489307 3.818835 6.939395 8.775099 8.060685 7.861450 1.781255 1.784686 0.000000 4.677942 7.329937 4.915547 7.168174 5.957428 6.312557 3.467044 8.740956 4.084403 8.458100 2.179256 9.784352 2.702971 9.620257 3.917362 9.295919 5.070556 8.718726 1.096692 11.139524 3.438829 10.695671 2.171346 11.553752 6.184996 6.751548 2.433683 10.585835 5.011585 8.749913 4.771082 5.789878 5.789859 8.389855 9.816405 8.389904 0.000000 7.329938 4.677943 7.168175 4.915548 6.312557 5.957428 8.740956 3.467044 8.458100 4.084403 9.784353 2.179256 9.620258 2.702972 9.295920 3.917362 8.718727 5.070556 11.139525 1.096693 10.695672 3.438830 11.553753 2.171346 6.751550 6.184999 10.585836 2.433684 8.749914 5.011587 9.816406 8.389866 8.389895 5.789885 4.771083 5.789852 11.952020 0.000000 4.715186 7.435617 5.971300 6.465227 5.067739 7.181058 3.457119 8.853433 6.240939 7.154211 3.931961 9.323768 5.379095 8.534108 2.168138 9.948330 7.725132 6.630181 3.431482 10.743692 1.095591 11.266448 2.185967 11.633389 4.468527 8.110494 5.965347 9.181917 2.471156 9.873227 7.991423 8.281650 8.281620 6.102257 7.561245 6.102241 4.344260 11.220002 0.000000 7.435617 4.715186 6.465227 5.971301 7.181058 5.067739 8.853432 3.457119 7.154211 6.240939 9.323767 3.931961 8.534108 5.379096 9.948330 2.168139 6.630181 7.725132 10.743692 3.431482 11.266448 1.095591 11.633389 2.185968 8.110495 4.468528 9.181917 5.965348 9.873227 2.471156 7.561246 6.102256 6.102240 8.281644 7.991424 8.281626 11.220001 4.344261 12.110792 0.000000 5.427981 8.319694 6.246213 7.720060 6.325590 7.641689 3.959849 9.788435 5.911680 8.737449 3.455878 10.564506 4.664895 10.057998 3.441648 10.629396 7.181754 8.556769 2.172120 11.985108 2.187949 12.021022 1.095430 12.652001 6.107810 8.342746 4.784482 10.870171 4.331114 10.295027 7.094157 7.846517 7.846490 8.087894 9.584734 8.087918 2.508921 12.634289 2.517288 12.708007 0.000000 8.319694 5.427981 7.720060 6.246213 7.641688 6.325589 9.788434 3.959848 8.737448 5.911680 10.564505 3.455876 10.057998 4.664895 10.629396 3.441648 8.556770 7.181753 11.985108 2.172119 12.021022 2.187949 12.652001 1.095430 8.342746 6.107812 10.870171 4.784482 10.295027 4.331115 9.584735 8.087901 8.087910 7.846517 7.094158 7.846487 12.634288 2.508921 12.708007 2.517289 13.747331 0.000000 C24H18 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 0 288.2567999999998 AuxInfo=1/0/N:17,18,23,24,21,22,19,20,15,16,13,14,6,5,9,10,11,12,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s15;s16;s19s21;s20s22;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5143328 0.1427552 0.1118992 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= 16290 NPrTT= 83994 LenC2= 14001 LenP2D= 44477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.03D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 264 264 264 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -923.838304198294 -923.954485022931 -0.116180824637 -924.139029240714 -0.184544217783 -924.131274775741 0.007754464973 -924.150705012500 -0.019430236759 -924.151249102961 -0.000544090461 -924.151288169429 -0.000039066468 -924.151296661395 -0.000008491966 -924.151582239817 -0.000285578422 -924.151582648151 -0.000000408334 -924.151582635999 0.000000012152 -924.151582858527 -0.000000222528 -924.151582871002 -0.000000012475 -924.151582871553 -0.000000000550 -924.151582871595 -0.000000000043 -924.151582871630 -0.000000000035 -924.151582872 16 9.192498610937e+02 -5.735964407919e+03 2.096547728816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271989. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.85D+03 2.35D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.45D+02 2.83D+00. 126 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.10D+00 1.64D-01. 126 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 5.20D-04 2.38D-03. 94 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 6.91D-08 2.66D-05. 18 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 1.11D-11 2.74D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 6.08D-15 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 618 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 518.665 22.056 295.037 -0.001 0.001 105.408 1047.798 53.611 645.060 -0.002 0.004 167.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4927.200S 2017-09-19T09:27:40.000+02:00 -9.91803 -9.91801 -9.91697 -9.91697 -9.91696 -9.91695 -9.91580 -9.91579 -9.91498 -9.91497 -9.90655 -9.90655 -9.90619 -9.90619 -9.90569 -9.90569 -9.90483 -9.90482 -9.90324 -9.90323 -9.90164 -9.90164 -9.89469 -9.89469 -0.80810 -0.79320 -0.76874 -0.75201 -0.72934 -0.71499 -0.69061 -0.69022 -0.67747 -0.65840 -0.64650 -0.62208 -0.61868 -0.58348 -0.56779 -0.54692 -0.54299 -0.53461 -0.51891 -0.49834 -0.48079 -0.45423 -0.45325 -0.44234 -0.42936 -0.41733 -0.40784 -0.40005 -0.39346 -0.38265 -0.38230 -0.37747 -0.37634 -0.37424 -0.36862 -0.36322 -0.35548 -0.35120 -0.34238 -0.34199 -0.34187 -0.33231 -0.32436 -0.31870 -0.31526 -0.30252 -0.29517 -0.28622 -0.28154 -0.27692 -0.26447 -0.26305 -0.23805 -0.23038 -0.20500 -0.19453 -0.17967 -0.08280 -0.07073 -0.05266 -0.02914 -0.02654 0.00797 0.01695 0.05127 0.07649 0.07893 0.08369 0.09756 0.10445 0.10531 0.10934 0.12177 0.12698 0.12939 0.13261 0.13477 0.13678 0.13769 0.15172 0.15255 0.16323 0.16573 0.16691 0.17033 0.17037 0.18695 0.19849 0.20170 0.20404 0.20800 0.21990 0.22101 0.22306 0.22690 0.23901 0.24140 0.24240 0.24635 0.25799 0.26245 0.27274 0.27316 0.27348 0.27354 0.28643 0.28703 0.29091 0.29496 0.29689 0.30061 0.31017 0.31369 0.31558 0.32125 0.32178 0.33179 0.33689 0.34185 0.34250 0.35516 0.35825 0.35833 0.36211 0.36754 0.36901 0.36946 0.37264 0.37787 0.38083 0.38615 0.38667 0.39307 0.40596 0.40980 0.41041 0.41238 0.42015 0.42060 0.42645 0.43132 0.43135 0.43188 0.45542 0.45626 0.45969 0.46074 0.48040 0.48589 0.48607 0.49986 0.50139 0.51302 0.52839 0.53334 0.53692 0.55412 0.55815 0.56543 0.57117 0.57576 0.58768 0.59343 0.59555 0.61714 0.61840 0.62004 0.63357 0.63874 0.64183 0.64986 0.67297 0.67611 0.70131 0.70417 0.71322 0.71751 0.75410 0.77826 0.82005 0.83291 0.85360 0.86738 0.88367 0.90069 0.91103 0.91537 0.92463 0.94955 0.96682 0.97664 0.97816 0.98426 1.00137 1.01487 1.02183 1.03379 1.03982 1.04068 1.07249 1.07371 1.08093 1.08711 1.09832 1.10380 1.10865 1.14772 1.17032 1.17036 1.18289 1.19024 1.20971 1.22413 1.23028 1.24987 1.25081 1.28639 1.29653 1.32441 1.32608 1.33648 1.35773 1.39075 1.40759 1.44242 1.44841 1.51491 1.55908 22.25504 22.42079 22.47855 22.49545 22.57538 22.57960 22.58268 22.60336 22.61560 22.63731 22.64179 22.66169 22.67688 22.69384 22.69536 22.71471 22.75760 22.76335 22.77602 22.78229 22.80333 22.81402 22.82107 22.83905 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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.331420 0.331421 0.328145 0.328146 -0.718679 -0.718678 0.138796 0.138796 0.314603 0.314604 0.460709 0.460709 -0.777341 -0.777340 -0.357518 -0.357518 -0.856345 -0.856345 -0.460835 -0.460834 -0.264148 -0.264149 -0.253125 -0.253125 0.243469 0.243469 0.235668 0.235668 0.222803 0.222802 0.245317 0.234029 0.234029 0.234029 0.245317 0.234030 0.243283 0.243283 0.226780 0.226780 0.228939 0.228939 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 C C C C C C C C C C C C C C C C C C C C C C C C 0.331420 0.331421 0.328145 0.328146 -0.475210 -0.475209 0.138796 0.138796 0.314603 0.314604 0.460709 0.460709 -0.541673 -0.541672 -0.134716 -0.134716 -0.142970 -0.142970 -0.217552 -0.217551 -0.037368 -0.037368 -0.024187 -0.024187 0.00000 1.34866163e-08 3.59982903e-07 -6.32591078e-06 5.18664704e+02 2.20560022e+01 2.95037364e+02 -6.77410844e-04 1.36058896e-03 1.05408291e+02 -6.1371 -5.6720 -0.0009 -0.0006 0.0008 7.4773 30.3492 58.0802 88.2247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3492 58.0802 88.2238 109.7160 115.2311 124.8311 189.7566 197.3890 202.2682 223.4739 228.3988 260.6646 288.0979 301.3391 308.1398 332.8604 338.4201 414.3779 421.2418 432.7575 440.6857 468.4481 470.2150 481.9442 502.5453 539.8178 550.6019 560.6834 577.7121 609.6724 622.8617 636.8279 656.8727 663.1063 711.3862 718.7936 728.4035 751.2588 759.9068 760.1849 807.5530 825.3652 846.0583 865.3598 866.8809 869.2613 902.2686 903.1268 914.5871 920.8621 940.4091 958.4953 958.9301 987.9196 987.9802 994.2238 1003.6770 1013.1528 1039.0480 1045.8392 1052.9924 1053.0913 1061.8829 1090.2817 1116.9769 1117.5832 1177.4124 1178.0984 1206.0855 1212.6970 1235.4836 1250.7766 1254.7927 1295.9372 1304.2224 1313.7588 1314.4251 1333.5415 1391.5471 1392.6069 1397.2599 1400.2809 1402.9466 1407.7983 1433.1001 1442.7718 1445.2061 1451.8868 1467.8902 1473.3508 1473.3853 1481.4621 1483.2393 1500.5676 1508.1113 1565.8565 1570.4169 1608.2755 1614.5099 1626.3319 1629.3226 1633.1370 2969.4084 2969.4586 3043.4220 3043.4566 3084.1855 3084.2497 3114.2196 3114.3050 3120.9126 3121.0000 3130.8076 3130.8164 3146.0442 3146.2079 3161.9194 3162.3202 3168.8214 3171.7607 4.6922 4.2509 3.5259 3.4752 4.7718 4.3915 2.6663 3.2577 5.4417 1.0974 1.2526 3.3625 3.0711 3.2750 3.4388 4.9573 4.3095 2.9126 5.2987 5.5628 3.1571 7.0318 3.0945 4.9400 4.2271 3.0582 2.9011 3.4453 4.9258 3.3330 6.9404 6.1710 5.1490 5.0629 4.2014 6.1605 5.5129 2.4587 1.2658 1.5282 1.6235 2.1780 4.3260 1.3306 4.1847 1.5556 1.5346 7.0411 1.5765 1.9089 2.6782 1.4276 1.4243 1.3496 1.3490 1.9227 1.9128 4.9640 2.4310 2.0730 1.6072 1.6200 2.7253 2.1924 1.9471 2.1131 1.0731 1.0930 1.5034 1.6646 1.5970 2.6249 2.1992 1.7635 1.5770 2.2188 1.9652 3.9319 2.8782 3.2749 2.5251 1.5565 2.0783 3.0104 3.0768 2.7036 2.4007 5.4314 2.8185 1.0457 1.0457 1.1674 1.2538 2.7308 3.4247 5.5843 7.6740 5.3889 6.1141 6.6542 6.6683 6.3562 1.0378 1.0377 1.0972 1.0972 1.0980 1.0980 1.0913 1.0913 1.0860 1.0861 1.0882 1.0882 1.0942 1.0942 1.0992 1.0999 1.0893 1.0890 0.0025 0.0084 0.0162 0.0246 0.0373 0.0403 0.0566 0.0748 0.1312 0.0323 0.0385 0.1346 0.1502 0.1752 0.1924 0.3236 0.2908 0.2947 0.5540 0.6138 0.3612 0.9092 0.4031 0.6760 0.6290 0.5251 0.5182 0.6381 0.9686 0.7299 1.5864 1.4745 1.3090 1.3116 1.2527 1.8753 1.7234 0.8176 0.4306 0.5203 0.6238 0.8742 1.8245 0.5871 1.8528 0.6925 0.7361 3.3837 0.7770 0.9537 1.3955 0.7727 0.7717 0.7760 0.7758 1.1198 1.1353 3.0021 1.5463 1.3359 1.0500 1.0585 1.8106 1.5355 1.4313 1.5550 0.8765 0.8938 1.2885 1.4424 1.4363 2.4194 2.0401 1.7450 1.5805 2.2563 2.0004 4.1197 3.2838 3.7421 2.9046 1.7982 2.4101 3.5153 3.7231 3.3158 2.9543 6.7457 3.5782 1.3374 1.3375 1.5095 1.6251 3.6229 4.5892 8.0672 11.1507 8.2124 9.3899 10.3697 10.4299 9.9883 5.3912 5.3913 5.9876 5.9877 6.1539 6.1538 6.2358 6.2359 6.2325 6.2329 6.2843 6.2844 6.3808 6.3813 6.4747 6.4806 6.4443 6.4548 0.0173 0.3644 0.0000 4.3355 0.1345 0.0000 1.0497 0.0000 0.0000 0.0000 0.3478 0.0000 1.5947 0.0378 0.0000 0.0000 0.0000 2.5013 2.5737 0.0000 9.2166 4.3869 0.0000 0.0000 2.8619 11.0548 4.4977 0.0000 0.0000 0.0000 0.0000 14.7803 0.4637 0.0000 4.8896 0.0000 2.2133 0.0000 139.3485 0.0005 0.0000 10.0876 0.0000 0.0000 0.5289 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