Gaussian 09 GINC-KIMIK2068 CBGUSER 000017873 EM64L-G09RevD.01 22-Apr-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 300.2674999999998 0 1 AuxInfo=1/0/N:25,24,23,19,22,17,20,14,21,13,16,12,15,10,18,8,11,9,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s5;s3;s9s10;s5;s8s12;s4;s7;s6;s8;s15;s14s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32361.inp" -scrdir="/scratch/" chk=000017873.chk nprocshared=4 mem=3GB #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 000017873 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 12 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 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 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 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 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 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 25 2 3 5 4 8 6 10 7 14 9 12 7 16 15 13 17 11 20 11 26 22 13 27 28 19 29 18 30 21 31 19 32 21 25 33 23 34 35 24 36 24 37 38 39 40 41 1.4235 1.4154 1.4335 1.4196 1.4222 1.4378 1.4142 1.4308 1.4196 1.4342 1.4086 1.4212 1.4238 1.423 1.3886 1.3962 1.4065 1.4222 1.4 1.0882 1.4079 1.3893 1.0866 1.0883 1.3922 1.0864 1.3927 1.0873 1.3937 1.0867 1.3818 1.0878 1.3769 1.4907 1.0859 1.3973 1.0867 1.0863 1.3907 1.0888 1.3843 1.0859 1.0855 1.0946 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 6 2 2 7 1 1 9 3 3 7 4 4 6 2 2 13 5 5 11 3 3 11 9 9 10 5 5 13 8 8 12 4 4 19 7 7 18 6 6 21 8 8 19 15 15 21 14 14 17 9 9 23 16 16 18 11 11 24 20 20 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119.3199 119.395 121.2851 121.2624 120.4715 118.2662 119.7962 119.9946 120.2091 119.3335 120.2775 120.389 110.1132 111.7416 110.5812 108.1524 108.9676 107.1821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3 3 5 5 2 2 5 5 2 2 3 3 1 1 8 8 1 1 4 4 1 1 10 10 1 1 6 6 2 2 14 14 2 2 7 7 1 1 12 12 1 1 9 9 3 3 16 16 3 3 7 7 4 4 6 6 2 2 17 17 2 2 13 13 5 5 20 20 5 5 11 11 3 3 26 26 9 9 10 10 5 5 27 27 4 4 29 29 7 7 30 30 6 6 31 31 8 8 32 32 15 15 25 25 15 15 15 21 21 21 9 9 34 34 11 11 36 36 20 20 37 37 1 1 1 1 1 1 1 1 1 1 1 1 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 8 8 8 8 6 6 6 6 10 10 10 10 7 7 7 7 14 14 14 14 9 9 9 9 12 12 12 12 7 7 7 7 16 16 16 16 15 15 15 15 13 13 13 13 17 17 17 17 11 11 11 11 20 20 20 20 11 11 11 11 22 22 22 22 13 13 13 13 19 19 19 19 18 18 18 18 21 21 21 21 19 19 19 19 21 21 21 21 25 25 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 24 4 8 4 8 6 10 6 10 9 12 9 12 7 14 7 14 13 17 13 17 7 16 7 16 11 26 11 26 6 15 6 15 19 29 19 29 11 20 11 20 13 27 13 27 4 15 4 15 21 31 21 31 18 30 18 30 12 28 12 28 19 32 19 32 10 22 10 22 23 34 23 34 9 22 9 22 24 36 24 36 8 28 8 28 17 33 17 33 21 25 21 25 18 35 18 35 14 33 14 33 16 35 16 35 39 40 41 39 40 41 24 37 24 37 23 38 23 38 22 38 22 38 -0.014 179.9769 179.9814 -0.0277 0.0231 -179.9587 -179.9723 0.0459 -179.9908 0.0225 0.0045 -179.9822 0.0001 -179.977 -179.9907 0.0322 0.0138 -179.9957 -179.9952 -0.0047 -0.0186 179.9769 179.9621 -0.0423 -0.0584 179.9691 179.9602 -0.0123 0.0046 179.9903 179.9802 -0.034 -0.0383 179.9818 179.9855 0.0056 -0.0461 179.9656 179.9401 -0.0482 -0.0034 179.9872 -179.99 0.0007 0.0046 -179.9818 -179.9912 0.0224 -179.9898 -0.03 0.0059 179.9657 179.9801 0.0833 -0.0338 -179.9307 0.0052 179.9922 -179.9856 0.0015 -0.0195 -179.9982 179.9712 -0.0076 0.0354 -179.9696 -179.9753 0.0197 179.9881 -0.031 -0.0005 179.9804 0.0177 -179.9774 179.9911 -0.004 -0.0061 179.991 179.989 -0.014 -0.0105 -179.9978 179.9984 0.0111 0.0153 -179.9811 179.9962 -0.0002 0.0154 179.9705 179.9166 -0.1283 -0.0249 179.9096 -179.987 -0.0524 0.0143 -179.9893 179.9935 -0.0101 0.014 -179.9193 -179.9411 0.1257 73.5344 -166.2518 -46.9467 -106.511 13.7027 133.0079 -0.0332 179.9992 179.985 0.0174 -0.0279 -179.9939 179.975 0.0091 0.0467 -179.9874 -179.9858 -0.0199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14461 LenP2D= 46377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.19D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.01153 0.01504 0.01702 0.01745 0.01773 0.01784 0.01793 0.01802 0.01819 0.01841 0.01853 0.01885 0.01923 0.01945 0.01953 0.01974 0.01988 0.01996 0.02004 0.02012 0.02040 0.02066 0.02096 0.02098 0.02104 0.02155 0.02201 0.02203 0.02213 0.02215 0.02229 0.02235 0.02257 0.02270 0.02440 0.06837 0.07283 0.12098 0.15060 0.15702 0.15994 0.15997 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16039 0.16103 0.16235 0.16309 0.16408 0.21206 0.22041 0.22156 0.22423 0.22560 0.22886 0.23445 0.23674 0.24063 0.24463 0.24709 0.24794 0.24895 0.24975 0.25035 0.25271 0.26824 0.32181 0.32351 0.33410 0.34255 0.34365 0.34659 0.34812 0.34990 0.35056 0.35088 0.35100 0.35201 0.35205 0.35235 0.35257 0.35284 0.35300 0.35334 0.35536 0.35858 0.37049 0.38440 0.39260 0.39339 0.39769 0.40153 0.40621 0.40759 0.41146 0.41366 0.42405 0.42999 0.43279 0.43950 0.44605 0.45037 0.45272 0.45470 0.45654 0.45993 0.46301 0.46368 0.46716 0.47831 0.48055 0.48638 RFO step: Lambda=-1.10248104D-08. 1 2 3 0.00089684 0.00000114 0.00000000 0.00000107 0.00000005 0.00000005 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 D117 D118 D119 D120 D121 D122 2.73685 2.75035 2.71759 2.72592 2.73015 2.79091 2.64715 2.79157 2.67593 2.74825 2.72446 2.70851 2.69591 2.69634 2.71797 2.69146 2.72955 2.70764 2.69800 2.06745 2.71151 2.61330 2.06579 2.07148 2.67442 2.06535 2.65644 2.06701 2.64432 2.06584 2.64773 2.07112 2.69148 2.86794 2.06966 2.64312 2.06708 2.07254 2.63609 2.07212 2.70053 2.07034 2.06976 2.09112 2.09072 2.08510 2.08845 2.09706 2.09767 2.11610 2.08510 2.08198 2.08409 2.06945 2.12964 2.08383 2.06856 2.13079 2.09866 2.07000 2.11453 2.10309 2.11941 2.06069 2.09081 2.11832 2.07406 2.07820 2.09676 2.10822 2.06886 2.15573 2.05860 2.14121 2.10333 2.03864 2.09052 2.08884 2.10383 2.12234 2.08757 2.07329 2.11367 2.06820 2.10132 2.12657 2.09775 2.05887 2.14209 2.08749 2.05361 2.12848 2.09284 2.06187 2.09590 2.07983 2.10745 2.05639 2.12203 2.10476 2.09660 2.08685 2.09974 2.11828 2.09709 2.06782 2.10467 2.09143 2.08709 2.11132 2.07044 2.10143 2.10206 2.09196 2.08916 2.08728 2.10318 2.09273 1.94119 1.94176 1.94863 1.86699 1.88043 1.88130 -0.00016 3.14152 3.14131 -0.00019 0.00003 3.14136 -3.14144 -0.00011 -3.14147 0.00013 0.00000 -3.14159 -0.00005 3.14157 3.14145 -0.00012 0.00009 -3.14157 -3.14142 0.00011 0.00032 -3.14124 -3.14100 0.00062 0.00017 -3.14117 3.14149 0.00015 0.00039 -3.14137 -3.14122 0.00020 0.00004 3.14159 -3.14153 0.00002 0.00006 3.14157 -3.14154 -0.00003 0.00004 -3.14155 -3.14154 0.00005 -0.00053 3.14123 3.14103 -0.00040 -3.14102 0.00102 0.00061 -3.14054 3.14131 -0.00011 -0.00045 3.14131 0.00008 -3.14145 -3.14145 0.00021 -0.00003 3.14151 3.14150 -0.00015 -0.00001 3.14153 -3.14153 0.00001 -3.14149 0.00016 0.00002 -3.14152 -0.00011 3.14154 3.14124 -0.00030 -0.00003 -3.14158 3.14150 -0.00004 -0.00015 3.14138 3.14145 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0.00004 0.00013 0.00008 0.00013 0.00008 -0.00006 -0.00007 -0.00006 -0.00006 0.00001 0.00006 0.00007 0.00012 -0.00004 -0.00002 -0.00009 -0.00007 0.00004 0.00005 0.00003 0.00003 0.00007 0.00005 0.00005 0.00003 -0.00014 0.00000 -0.00027 -0.00013 -0.00002 -0.00026 0.00021 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 0.00015 0.00038 0.00001 0.00025 0.00068 0.00053 0.00054 0.00082 0.00067 0.00068 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00012 -0.00013 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00008 -0.00001 -0.00010 0.00015 0.00001 0.00017 0.00005 0.00021 0.00009 0.00031 0.00047 0.00026 0.00042 -0.00023 -0.00017 -0.00019 -0.00012 -0.00032 -0.00013 -0.00020 -0.00002 0.00006 0.00014 -0.00006 0.00003 -0.00063 -0.00073 -0.00080 -0.00090 -0.00034 -0.00041 -0.00017 -0.00024 -0.00001 0.00014 -0.00020 -0.00005 -0.00002 -0.00005 0.00017 0.00015 -0.00014 -0.00008 -0.00021 -0.00015 0.00009 0.00007 0.00016 0.00014 0.00048 0.00034 0.00058 0.00043 -0.00027 -0.00054 -0.00037 -0.00064 -0.00026 -0.00023 -0.00011 -0.00008 -0.00013 -0.00012 -0.00022 -0.00020 0.00000 -0.00001 0.00008 0.00008 0.00023 0.00017 0.00018 0.00012 -0.00014 -0.00016 -0.00008 -0.00010 0.00001 0.00007 0.00008 0.00014 -0.00007 -0.00004 -0.00013 -0.00010 0.00006 0.00004 0.00008 0.00006 0.00004 0.00002 0.00007 0.00005 -0.00028 -0.00040 -0.00032 -0.00043 -0.00003 -0.00023 0.00024 0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00035 0.00055 0.00047 0.00067 0.00396 0.00380 0.00376 0.00384 0.00368 0.00363 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00005 0.00004 0.00007 0.00005 2.73682 2.75034 2.71756 2.72588 2.73014 2.79094 2.64714 2.79156 2.67590 2.74825 2.72445 2.70848 2.69590 2.69634 2.71795 2.69145 2.72953 2.70762 2.69800 2.06744 2.71147 2.61329 2.06579 2.07148 2.67442 2.06535 2.65642 2.06702 2.64431 2.06584 2.64772 2.07112 2.69147 2.86793 2.06965 2.64313 2.06708 2.07254 2.63610 2.07212 2.70049 2.07033 2.06976 2.09112 2.09076 2.08507 2.08845 2.09707 2.09767 2.11612 2.08510 2.08197 2.08408 2.06945 2.12965 2.08383 2.06860 2.13076 2.09867 2.07000 2.11452 2.10309 2.11942 2.06068 2.09081 2.11830 2.07408 2.07820 2.09676 2.10823 2.06886 2.15572 2.05860 2.14121 2.10335 2.03863 2.09051 2.08883 2.10384 2.12233 2.08756 2.07330 2.11367 2.06819 2.10132 2.12655 2.09774 2.05890 2.14206 2.08754 2.05358 2.12847 2.09285 2.06186 2.09591 2.07982 2.10746 2.05640 2.12215 2.10463 2.09659 2.08685 2.09975 2.11828 2.09709 2.06781 2.10468 2.09137 2.08714 2.11132 2.07045 2.10141 2.10206 2.09195 2.08917 2.08728 2.10316 2.09275 1.94122 1.94168 1.94862 1.86689 1.88058 1.88131 0.00001 3.14157 3.14152 -0.00010 0.00034 -3.14135 -3.14118 0.00032 3.14148 -0.00004 -0.00019 3.14148 -0.00037 3.14143 3.14125 -0.00013 0.00014 -3.14142 -3.14148 0.00014 -0.00031 3.14121 3.14138 -0.00028 -0.00017 -3.14158 3.14132 -0.00009 0.00039 -3.14123 -3.14142 0.00015 0.00002 3.14154 -3.14136 0.00016 -0.00008 3.14149 3.14144 -0.00017 0.00014 -3.14148 -3.14138 0.00019 -0.00005 3.14157 -3.14158 0.00003 -3.14129 0.00048 0.00024 -3.14118 3.14105 -0.00034 -0.00056 3.14124 -0.00005 -3.14157 3.14152 0.00000 -0.00003 3.14151 3.14159 -0.00006 0.00023 -3.14148 -3.14135 0.00012 3.14155 0.00000 -0.00006 3.14157 -0.00010 -3.14157 3.14131 -0.00016 -0.00011 3.14157 3.14137 -0.00014 -0.00009 3.14142 3.14152 -0.00015 0.00009 -3.14155 -3.14143 0.00011 0.00078 -3.13960 -3.14101 0.00179 -0.00001 -3.14154 3.14141 -0.00013 -0.00009 3.14156 3.14156 0.00002 -0.00049 3.14104 3.13991 -0.00174 2.07910 -2.12478 -0.02222 -1.06126 1.01805 3.12061 -0.00004 -3.14159 3.14152 -0.00003 0.00001 -3.14155 3.14152 -0.00005 0.00006 -3.14156 -3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.005725 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.669890e-08 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 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 25 2 3 5 4 8 6 10 7 14 9 12 7 16 15 13 17 11 20 11 26 22 13 27 28 19 29 18 30 21 31 19 32 21 25 33 23 34 35 24 36 24 37 38 39 40 41 1.4483 1.4554 1.4381 1.4425 1.4447 1.4769 1.4008 1.4772 1.416 1.4543 1.4417 1.4333 1.4266 1.4268 1.4383 1.4243 1.4444 1.4328 1.4277 1.094 1.4349 1.3829 1.0932 1.0962 1.4152 1.0929 1.4057 1.0938 1.3993 1.0932 1.4011 1.096 1.4243 1.5177 1.0952 1.3987 1.0939 1.0967 1.395 1.0965 1.4291 1.0956 1.0953 1.1066 1.1064 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 3 1 1 4 1 1 6 2 2 7 1 1 9 3 3 7 4 4 6 2 2 13 5 5 11 3 3 11 9 9 10 5 5 13 8 8 12 4 4 19 7 7 18 6 6 21 8 8 19 15 15 21 14 14 17 9 9 23 16 16 18 11 11 24 20 20 24 22 22 23 18 18 18 39 39 40 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 5 5 4 8 8 6 10 10 7 14 14 9 12 12 7 16 16 6 15 15 13 17 17 11 20 20 11 26 26 10 22 22 13 27 27 12 28 28 19 29 29 18 30 30 21 31 31 19 32 32 21 25 25 17 33 33 23 34 34 18 35 35 24 36 36 24 37 37 23 38 38 39 40 41 40 41 41 119.6595 120.1528 120.1876 121.2437 119.4674 119.2889 119.4097 118.5708 122.0196 119.3946 118.52 122.0854 120.2444 118.6022 121.1534 120.4979 121.4331 118.0689 119.7945 121.3709 118.8346 119.0723 120.1354 120.7923 118.537 123.514 117.949 122.6824 120.512 116.8056 119.7778 119.6814 120.5407 121.6008 119.6087 118.7905 121.1045 118.4989 120.3966 121.8434 120.1921 117.9645 122.7326 119.6042 117.6632 121.9528 119.9107 118.1365 120.0862 119.1656 120.7482 117.8224 121.5836 120.5939 120.1261 119.5678 120.3061 121.3685 120.1543 118.4772 120.5885 119.8301 119.5813 120.9695 118.6276 120.4029 120.4393 119.8607 119.7 119.5923 120.5032 119.9045 111.2221 111.2548 111.6482 106.9705 107.7407 107.7904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 3 3 5 5 2 2 5 5 2 2 3 3 1 1 8 8 1 1 4 4 1 1 10 10 1 1 6 6 2 2 14 14 2 2 7 7 1 1 12 12 1 1 9 9 3 3 16 16 3 3 7 7 4 4 6 6 2 2 17 17 2 2 13 13 5 5 20 20 5 5 11 11 3 3 26 26 9 9 10 10 5 5 27 27 4 4 29 29 7 7 30 30 6 6 31 31 8 8 32 32 15 15 25 25 15 15 15 21 21 21 9 9 34 34 11 11 36 36 20 20 37 1 1 1 1 1 1 1 1 1 1 1 1 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 8 8 8 8 6 6 6 6 10 10 10 10 7 7 7 7 14 14 14 14 9 9 9 9 12 12 12 12 7 7 7 7 16 16 16 16 15 15 15 15 13 13 13 13 17 17 17 17 11 11 11 11 20 20 20 20 11 11 11 11 22 22 22 22 13 13 13 13 19 19 19 19 18 18 18 18 21 21 21 21 19 19 19 19 21 21 21 21 25 25 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 4 8 4 8 6 10 6 10 9 12 9 12 7 14 7 14 13 17 13 17 7 16 7 16 11 26 11 26 6 15 6 15 19 29 19 29 11 20 11 20 13 27 13 27 4 15 4 15 21 31 21 31 18 30 18 30 12 28 12 28 19 32 19 32 10 22 10 22 23 34 23 34 9 22 9 22 24 36 24 36 8 28 8 28 17 33 17 33 21 25 21 25 18 35 18 35 14 33 14 33 16 35 16 35 39 40 41 39 40 41 24 37 24 37 23 38 23 38 22 38 22 -0.0092 179.996 179.9838 -0.011 0.0016 -180.0133 -179.9914 -0.0062 180.0069 0.0073 -0.0002 180.0003 -0.0028 179.9985 179.9921 -0.0067 0.005 -179.9986 -179.9899 0.0065 0.0183 180.0203 180.0337 0.0357 0.0095 -179.9759 179.9942 0.0088 0.0226 -179.9871 -179.9787 0.0116 0.0022 179.9997 -179.9966 0.001 0.0035 179.999 180.0031 -0.0015 0.0026 -179.9977 -179.997 0.0027 -0.0303 179.9792 -180.0322 -0.0228 -179.9671 0.0586 0.0349 -179.9394 179.984 -0.0063 -0.0257 179.984 0.0048 -179.9918 180.0085 0.0119 -0.0016 179.9954 179.9948 -0.0083 -0.0006 -180.0038 -179.9963 0.0005 180.0057 0.0089 0.0012 180.0044 -0.0062 -180.0028 179.9797 -0.017 -0.0018 180.0009 179.9949 -0.0024 -0.0087 179.9878 179.9916 -0.0119 0.0028 -179.9989 -179.9948 0.0035 0.0611 -179.863 -179.9484 0.1274 0.0012 -179.984 179.9759 -0.0093 -0.0031 179.9986 180.0 0.0017 -0.0484 179.9368 179.8765 -0.1382 118.8967 -121.9588 -1.4881 -61.0254 58.1191 178.5898 -0.0016 -179.9988 179.9953 -0.0019 0.0015 -179.9977 179.9987 -0.0004 0.0002 -180.0006 -180.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2674999999998 AuxInfo=1/0/N:25,24,23,19,22,17,20,14,21,13,16,12,15,10,18,8,11,9,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s5;s3;s9s10;s5;s8s12;s4;s7;s6;s8;s15;s14s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.423546 0.000000 1.415447 2.448930 0.000000 2.475998 1.419609 2.848256 0.000000 1.433455 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0.52110 0.23284 0.52109 0.22633 0.52045 0.24475 0.52104 0.24110 0.51203 0.25019 0.51504 0.25941 0.51303 0.25737 0.6953 -0.2458 0.0321 0.7382 -119.2890 -122.1635 -152.9287 -1.5910 0.1316 -0.0631 12.1714 9.2969 -21.4683 -1.5910 0.1316 -0.0631 -14.9197 16.4235 0.5583 -3.7779 -4.3303 0.5242 1.1744 2.6192 -0.2824 -0.3924 -6767.4851 -3571.3609 -176.8709 52.0674 0.9724 55.2954 2.9336 3.2105 -1.5023 -1721.7265 -1414.1055 -781.4065 -2.0318 -1.2404 0.2744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2674999999998 AuxInfo=1/0/N:25,24,23,19,22,17,20,14,21,13,16,12,15,10,18,8,11,9,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s5;s3;s9s10;s5;s8s12;s4;s7;s6;s8;s15;s14s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448278 0.000000 1.455422 2.510357 0.000000 2.519025 1.442496 2.916850 0.000000 1.438086 2.501592 2.508232 3.828062 0.000000 2.531890 2.897457 1.476886 2.518064 3.851082 0.000000 2.919158 2.520876 2.526670 1.477237 4.357241 1.433280 0.000000 2.498671 1.444733 3.827937 2.491407 2.881380 4.342171 3.840514 0.000000 2.507983 3.833060 2.902444 5.026966 1.454314 4.379232 5.244149 4.335673 0.000000 2.455726 3.777701 1.400813 4.317243 2.848499 2.517401 3.815006 4.954397 2.484567 0.000000 2.868821 4.317071 2.482044 5.208026 2.491671 3.840891 5.008703 5.188059 1.444417 1.427718 0.000000 2.476239 2.855789 3.814436 4.298015 1.441723 5.007718 5.202082 2.456851 2.522497 4.289726 3.823211 0.000000 2.856065 2.485019 4.311485 3.800604 2.465850 5.199850 5.005868 1.438288 3.793026 5.129704 4.957504 1.382896 0.000000 3.794500 2.456935 4.332245 1.416039 4.958116 3.824135 2.531734 2.825432 6.270009 5.732133 6.579859 5.110813 4.263677 0.000000 4.345849 3.833953 3.821692 2.532317 5.783928 2.462269 1.426842 5.023312 6.633559 4.979535 6.276902 6.599628 6.296367 2.972250 0.000000 3.846209 4.323758 2.532584 3.809605 5.039925 1.426615 2.452296 5.768372 5.275302 2.963741 4.391236 6.304971 6.600438 4.983827 2.792706 0.000000 3.803042 2.486334 4.996626 2.865585 4.305618 5.200717 4.342795 1.424259 5.759890 6.232783 6.580847 3.755148 2.488885 2.440597 5.234351 6.587409 0.000000 5.229335 5.007026 4.356000 3.835336 6.636772 2.879120 2.486170 6.298035 7.258323 5.232844 6.634605 7.628554 7.492033 4.377830 1.405727 2.452548 6.614452 0.000000 4.300193 2.852207 5.194337 2.474415 5.157180 4.992370 3.835166 2.447939 6.582100 6.552364 7.168948 4.904696 3.766770 1.415240 4.387488 6.258989 1.401119 5.793039 0.000000 3.841661 5.044474 4.333671 6.336832 2.543438 5.810544 6.657492 5.259826 1.432821 3.775615 2.465622 2.991538 4.374421 7.501313 8.056257 6.662724 6.652236 8.689613 7.642690 0.000000 5.002968 5.184546 3.823364 4.319855 6.297766 2.471086 2.842622 6.594529 6.644976 4.363057 5.790532 7.478587 7.602897 5.210106 2.423539 1.399316 7.185414 1.424271 6.594695 8.045072 0.000000 4.303633 5.751843 3.783982 6.606955 3.806900 5.002172 6.282458 6.593032 2.489526 2.485800 1.434867 5.011156 6.248186 7.992796 7.464417 5.252322 7.996676 7.640485 8.603798 2.826537 6.618380 0.000000 4.976061 6.284767 5.161719 7.494999 3.818005 6.604561 7.628093 6.620444 2.468942 4.266757 2.839044 4.389937 5.772743 8.732133 8.977426 7.230010 8.024946 9.446211 8.968860 1.398681 8.629227 2.440689 0.000000 5.169036 6.589681 4.943921 7.616831 4.322055 6.266195 7.470436 7.203080 2.868532 3.764061 2.462661 5.243093 6.591177 8.954459 8.719623 6.621249 8.627321 8.980585 9.403043 2.454342 7.997464 1.394957 1.429058 0.000000 6.713747 6.369709 5.873624 5.082789 8.132660 4.396755 3.879307 7.574194 8.775969 6.717835 8.130022 9.075544 8.842999 5.319106 2.552261 3.842633 7.701239 1.517651 6.698110 10.207193 2.555787 9.088007 10.951032 10.445009 0.000000 3.459264 4.676267 2.171502 4.979405 3.941962 2.756785 4.180944 5.941507 3.454718 1.094046 2.155022 5.383441 6.204441 6.384385 5.118780 2.632912 7.160088 5.071391 7.343723 4.619642 3.968356 2.662880 4.857467 4.054126 6.473603 0.000000 3.468111 3.948892 4.700432 5.390993 2.197941 5.987384 6.272056 3.439371 2.749968 4.940009 4.183331 1.093167 2.136246 6.171543 7.677998 7.227232 4.623753 8.675178 5.864819 2.650420 8.453881 5.149534 3.994281 5.084294 10.136402 6.012673 0.000000 3.952217 3.471124 5.407639 4.673052 3.460658 6.266040 5.974107 2.185139 4.677021 6.201141 5.935490 2.155935 1.096181 4.887911 7.202232 7.675643 2.702986 8.452122 4.098654 5.021912 8.640988 7.163631 6.406080 7.368080 9.754333 7.282378 2.464055 0.000000 4.692699 3.455348 4.992621 2.180894 5.945244 4.189938 2.767433 3.917891 7.197760 6.381828 7.367829 6.185221 5.356179 1.092937 2.640209 5.122206 3.414989 3.975951 2.155933 8.479167 5.048550 8.748191 9.666699 9.791691 4.649887 6.899408 7.253195 5.957417 0.000000 4.987755 4.185959 4.707006 2.753741 6.406352 3.454910 2.185018 5.149578 7.400886 5.950675 7.187917 7.037224 6.525843 2.628949 1.093817 3.886414 5.056446 2.144818 3.979502 8.798530 3.407856 8.433399 9.806231 9.647271 2.727735 6.169181 8.129950 7.322996 1.933075 0.000000 4.204570 4.974331 2.759694 4.699970 5.178390 2.187614 3.449096 6.401953 5.105557 2.632157 3.987344 6.550438 7.052886 5.959117 3.885570 1.093194 7.363260 3.429865 7.173517 6.403859 2.143808 4.589814 6.769973 5.983906 4.698920 1.934798 7.369406 8.147032 6.174739 4.979125 0.000000 4.676194 3.474314 5.963181 3.961550 4.929708 6.267955 5.438739 2.179712 6.360543 7.131222 7.331702 4.087569 2.709027 3.439464 6.307668 7.665541 1.095989 7.695481 2.175899 7.074891 8.281345 8.714602 8.471129 9.215388 8.746209 8.103593 4.764848 2.459365 4.322250 6.068306 8.414876 0.000000 5.395375 3.947309 6.260890 3.457052 6.227026 5.958214 4.705906 3.443881 7.660863 7.630095 8.264151 5.880159 4.656142 2.175338 5.018019 7.156996 2.170561 6.399730 1.095214 8.688133 7.348933 9.698994 10.028754 10.491057 7.113464 8.395641 6.787206 4.803313 2.468214 4.401272 8.117903 2.514130 0.000000 4.225066 5.208608 5.005246 6.597435 2.798023 6.463525 7.135855 5.117858 2.196382 4.673156 3.465260 2.676985 3.998677 7.624406 8.559262 7.451640 6.431170 9.324227 7.561738 1.093853 8.805280 3.919994 2.147514 3.435670 10.836729 5.595346 1.972181 4.436228 8.658953 9.204323 7.300197 6.690714 8.553938 0.000000 5.971996 6.252308 4.696884 5.416560 7.202661 3.458757 3.939323 7.672587 7.402246 5.000473 6.403133 8.444350 8.643134 6.284208 3.420614 2.165114 8.282095 2.184863 7.677250 8.762345 1.096739 7.047033 9.214217 8.441799 2.760705 4.395201 9.385323 9.693854 6.060812 4.314992 2.460421 9.378009 8.406287 9.590815 0.000000 4.917956 6.341843 4.098031 7.010653 4.673485 5.079865 6.459769 7.332801 3.474890 2.698978 2.183768 5.967908 7.138951 8.423117 7.501026 5.024099 8.702113 7.472760 9.175619 3.923004 6.311164 1.096520 3.441102 2.167130 8.848326 2.408910 6.191722 8.102108 9.078234 8.530415 4.186625 9.493550 10.264774 5.016511 6.579140 0.000000 5.955193 7.202713 6.234143 8.468547 4.704331 7.686158 8.676674 7.395595 3.458367 5.362327 3.934617 5.039721 6.406068 9.659436 10.040624 8.325502 8.768302 10.535413 9.797614 2.163908 9.724688 3.430047 1.095575 2.189501 12.042149 5.934086 4.437232 6.900849 10.625161 10.847170 7.854226 9.113596 10.834268 2.465746 10.302818 4.343876 0.000000 6.236650 7.666300 5.913432 8.656277 5.417327 7.168003 8.429802 8.298310 3.963744 4.650711 3.458092 6.313987 7.671290 10.009923 9.630223 7.377909 9.722542 9.789948 10.488726 3.442070 8.719692 2.167156 2.191465 1.095272 11.220379 4.752623 6.092292 8.423210 10.823155 10.591223 6.633645 10.306384 11.578304 4.330205 9.060366 2.505827 2.517927 0.000000 7.266239 6.997143 6.354921 5.752622 8.661192 4.904424 4.520973 8.220771 9.232034 7.099644 8.513570 9.646460 9.462081 6.023177 3.276893 4.204531 8.378160 2.177979 7.391941 10.651968 2.885798 9.396110 11.335898 10.764058 1.106574 6.768201 10.692527 10.385704 5.365116 3.486755 4.943957 9.421740 7.803149 11.318296 2.834352 9.088236 12.427178 11.494668 0.000000 7.276964 7.015910 6.357602 5.774482 8.671040 4.906615 4.535273 8.244062 9.235494 7.094929 8.510291 9.661626 9.482918 6.052986 3.294413 4.192913 8.407322 2.178228 7.424159 10.655309 2.866984 9.387463 11.334403 10.756990 1.106361 6.756486 10.706821 10.409079 5.398059 3.514725 4.925174 9.452466 7.838858 11.325358 2.798420 9.074336 12.426141 11.484492 1.778544 0.000000 7.009797 6.440349 6.368487 5.051987 8.447506 4.915281 4.092528 7.503402 9.241653 7.364269 8.742012 9.248835 8.851884 4.987378 2.666641 4.632697 7.425009 2.180878 6.287180 10.672226 3.476932 9.800737 11.519523 11.125479 1.103386 7.250779 10.332583 9.684465 4.149186 2.377945 5.583209 8.417483 6.547855 11.214001 3.832145 9.653433 12.599133 11.957095 1.784951 1.785345 0.000000 0.3455973 0.1798302 0.1183708 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= 272 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14406 LenP2D= 46024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.79D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -960.693355948220 -960.809465284890 -0.116109336670 -960.981106304289 -0.171641019399 -960.979166959847 0.001939344442 -961.010104507017 -0.030937547170 -961.010630397900 -0.000525890883 -961.010854873637 -0.000224475737 -961.010931003149 -0.000076129512 -961.010940899261 -0.000009896112 -961.010855651006 0.000085248255 -961.010804370557 0.000051280449 -961.010506450165 0.000297920392 -961.010551676115 -0.000045225950 -961.010530942875 0.000020733240 -961.010556147979 -0.000025205104 -961.010557052816 -0.000000904838 -961.010557063931 -0.000000011115 -961.010557064573 -0.000000000642 -961.010557064687 -0.000000000114 -961.010557064681 0.000000000006 -961.010557064713 -0.000000000033 -961.010557065 21 9.575174634748e+02 -6.102478625886e+03 2.248281468787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73559578e-01 -9.67186943e-02 1.26178434e-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 37 38 39 40 41 6 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 -0.009875638 0.012103928 0.000016647 -0.001132064 -0.000098825 -0.000032709 -0.029436895 -0.026583998 -0.000112627 0.010220038 0.027294150 -0.000017943 0.006177105 -0.004480890 -0.000001924 0.014719902 -0.015843405 -0.000124063 0.017386776 -0.020209362 0.000501115 0.012947948 0.002456215 0.000009048 -0.014988288 0.013523333 -0.000005219 0.030373690 -0.004750378 0.000032090 0.007178733 -0.012077794 -0.000002211 -0.002949384 0.026362542 -0.000000008 -0.041656275 -0.003065209 0.000014734 0.008551666 -0.015786793 -0.000027745 -0.002661378 0.009836764 0.000063198 -0.008788619 -0.004719182 0.000519079 0.009258595 0.017130622 0.000015443 0.019620306 0.013164024 -0.001499727 0.005345815 0.007309954 0.000001660 -0.007951549 0.009938730 0.000041603 -0.026439921 -0.013707922 0.000140703 -0.015729449 -0.015035555 -0.000028230 -0.003192583 0.028673924 -0.000029842 0.007603700 -0.028714933 0.000021214 0.007752303 -0.002396641 -0.002358667 0.002451956 -0.004192510 -0.000013265 -0.006697282 -0.002735607 0.000002621 0.001859531 0.005250521 -0.000008970 0.004264045 -0.006403626 0.000001036 0.001683922 0.006108058 -0.000304489 -0.007796559 -0.000208169 -0.000093101 -0.005363529 0.004293928 -0.000010315 0.005091745 0.003668797 0.000004777 0.001606958 0.006726028 0.000001410 0.002207606 -0.005758077 -0.000244107 0.004867067 -0.003936193 -0.000006445 -0.005783033 0.002938507 0.000013820 -0.004235076 -0.005313137 -0.000010586 0.006617955 0.000883745 0.005348881 0.000815861 -0.005307446 0.000152056 0.006074300 0.003661882 -0.001968940 0.041656275 0.010537070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.030674772029 -961.030695249396 -0.000020477368 -961.030695228132 0.000000021264 -961.030695259329 -0.000000031197 -961.030695263330 -0.000000004002 -961.030695263837 -0.000000000507 -961.030695263859 -0.000000000022 -961.030695263840 0.000000000019 -961.030695263888 -0.000000000048 -961.030695264 9 9.559948175804e+02 -6.051260923143e+03 2.223549905996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V -9.920117 -9.920039 -9.919911 -9.919568 -9.919057 -9.918694 -9.918654 -9.917799 -9.917567 -9.916841 -9.916760 -9.908040 -9.907828 -9.907596 -9.907095 -9.906838 -9.906506 -9.906361 -9.906032 -9.905531 -9.905516 -9.904554 -9.904020 -9.902324 -9.894673 -0.815915 -0.790715 -0.782167 -0.755373 -0.743104 -0.715192 -0.706865 -0.693662 -0.682932 -0.662849 -0.658103 -0.641824 -0.621151 -0.578902 -0.572703 -0.570197 -0.560283 -0.539561 -0.526020 -0.508824 -0.484460 -0.477546 -0.465744 -0.458135 -0.433514 -0.426312 -0.423226 -0.413436 -0.406749 -0.396403 -0.387642 -0.379928 -0.378412 -0.376028 -0.371348 -0.370265 -0.364369 -0.359689 -0.348940 -0.342144 -0.340223 -0.334265 -0.327419 -0.324364 -0.316130 -0.308260 -0.301993 -0.301452 -0.281660 -0.281300 -0.276900 -0.264696 -0.249475 -0.237729 -0.222683 -0.209409 -0.200777 -0.175690 -0.089093 -0.063584 -0.061662 -0.042467 -0.027905 -0.008261 0.005052 0.033190 0.062375 0.085148 0.087410 0.092222 0.098019 0.102957 0.105957 0.113802 0.121382 0.125368 0.127016 0.131310 0.137431 0.142157 0.147385 0.159590 0.164926 0.172442 0.177561 0.183073 0.184877 0.191236 0.194921 0.207397 0.209700 0.212879 0.218050 0.224737 0.227725 0.234981 0.237270 0.244096 0.245106 0.253424 0.255728 0.258183 0.265684 0.273345 0.274902 0.275624 0.280305 0.286874 0.293216 0.295526 0.297402 0.305085 0.307426 0.316914 0.317285 0.323114 0.331809 0.334079 0.334853 0.340977 0.341854 0.349105 0.356311 0.359728 0.361134 0.365230 0.370791 0.371936 0.373361 0.378154 0.382785 0.383543 0.388346 0.389339 0.390968 0.394697 0.402383 0.407899 0.408406 0.411409 0.414109 0.419483 0.426233 0.428505 0.442532 0.447195 0.461225 0.464896 0.467363 0.476462 0.488888 0.491100 0.499698 0.507942 0.516832 0.521104 0.524444 0.524991 0.546726 0.550371 0.565998 0.574087 0.586983 0.588638 0.590638 0.606499 0.609775 0.622150 0.624454 0.632600 0.640480 0.652029 0.656706 0.667455 0.681732 0.685860 0.704718 0.712358 0.720054 0.727959 0.748287 0.753600 0.778046 0.810981 0.836002 0.851350 0.873198 0.884783 0.895917 0.916949 0.932042 0.942993 0.961358 0.968939 0.970619 0.977790 0.988445 0.991540 0.997279 1.006118 1.010928 1.028250 1.046340 1.054691 1.065490 1.083539 1.090805 1.102994 1.113313 1.122423 1.152486 1.164728 1.185538 1.191609 1.211219 1.232727 1.242924 1.253871 1.267514 1.277776 1.287931 1.294571 1.312548 1.321278 1.337875 1.379765 1.393897 1.415261 1.442679 1.484167 1.515115 1.544780 22.237380 22.438842 22.465467 22.500415 22.532570 22.562662 22.578476 22.589165 22.620705 22.629071 22.641678 22.653600 22.662689 22.686967 22.706127 22.732673 22.747630 22.760048 22.771428 22.777600 22.787428 22.801668 22.810911 22.820972 22.843953 15.953093 15.953111 15.952487 15.952271 15.952778 15.952870 15.952122 15.952857 15.955472 15.952865 15.952561 15.955151 15.954711 15.955346 15.953100 15.954166 15.953650 15.954114 15.953949 15.953709 15.953284 15.954190 15.951918 15.952793 15.955832 1.463362 1.481594 1.489325 1.510844 1.523076 1.558824 1.566454 1.579773 1.620728 1.640011 1.669967 1.622050 1.538413 1.531796 1.442823 1.498031 1.513048 1.461513 1.469132 1.568352 1.334280 1.190764 1.227617 1.444854 1.228305 1.293499 1.320906 1.320648 1.392746 1.362174 1.384549 1.307225 0.894428 1.329856 1.469456 0.905920 1.390737 1.348911 1.377939 0.933592 1.297294 1.342555 0.966144 1.445023 1.481726 1.458103 1.001998 1.448877 1.619409 1.049303 1.580656 1.087078 1.112798 1.139698 1.200023 1.208932 1.237434 1.274440 1.404350 1.436264 1.351774 1.420764 1.426933 1.540254 1.517063 1.544493 1.688823 1.181315 1.193337 1.243257 1.118291 1.713638 1.185895 1.161949 1.128604 1.239947 1.830486 1.191102 1.159650 1.218890 1.167480 1.151500 1.155484 1.250278 0.957559 1.254179 1.956978 1.266457 1.263121 1.483292 1.102409 1.373168 1.542124 1.735044 1.253037 1.079138 1.210261 1.089216 1.460299 1.585787 1.307165 1.347806 1.703778 1.335903 1.273630 1.393666 1.333541 1.604951 1.546843 1.751650 1.309051 1.745503 1.406650 1.247929 1.357266 1.897866 1.799075 1.664695 1.394198 1.427446 1.480131 2.057870 2.122268 1.952053 1.458107 2.151402 1.671185 1.438200 1.659005 2.084899 1.487300 2.024216 1.797960 2.145257 1.466246 1.863246 2.133441 2.166907 1.499157 2.221721 1.958494 1.460567 2.212980 2.027748 2.406183 2.286587 1.519481 2.393224 1.533147 1.499601 2.244534 2.208662 1.549000 2.502381 2.138826 1.539888 1.560771 2.231355 1.553525 2.555055 2.605008 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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 C 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 -0.125446 -0.127996 0.401031 0.262219 0.362234 0.169658 0.268531 0.513801 0.189884 -0.930443 0.626413 -0.487839 -0.534652 -0.411658 -0.599815 -0.379707 -0.472270 0.535686 -0.294504 -0.376219 -0.522800 -0.507811 -0.261345 -0.258910 -0.829162 0.234814 0.228970 0.240554 0.236792 0.238933 0.234666 0.247519 0.236628 0.228023 0.246060 0.252578 0.234800 0.237858 0.237779 0.225550 0.229597 0.00000 -9.91869 -9.91865 -9.91780 -9.91757 -9.91684 -9.91676 -9.90804 -9.90783 -9.90760 -9.90710 -9.90684 -9.90651 -9.90636 -9.90603 -9.90553 -9.90552 -9.90455 -9.90402 -9.90232 -9.89467 -0.81592 -0.79072 -0.78217 -0.75537 -0.74310 -0.71519 -0.70686 -0.69366 -0.68293 -0.66285 -0.65810 -0.64182 -0.62115 -0.57890 -0.57270 -0.57020 -0.56028 -0.53956 -0.52602 -0.50882 -0.48446 -0.47755 -0.46574 -0.45814 -0.43351 -0.42631 -0.42323 -0.41344 -0.40675 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5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.17430 0.81365 0.74382 0.52101 0.91875 0.91421 0.77934 -0.08694 0.05964 0.22115 1.17430 0.81364 0.74454 0.51880 0.91794 0.91702 0.77925 0.08306 -0.04286 0.22092 1.17431 0.81368 0.74706 0.47203 0.91902 0.91925 0.77362 -0.12803 -0.33520 0.21830 1.17433 0.81373 0.74956 0.46231 0.92005 0.91484 0.77325 -0.17572 -0.13384 0.21954 1.17432 0.81373 0.74841 0.47992 0.91565 0.91804 0.77554 -0.24361 -0.09882 0.22096 1.17431 0.81372 0.74662 0.49603 0.90771 0.92212 0.78125 -0.07429 -0.09725 0.21948 1.17433 0.81370 0.74904 0.47963 0.92439 0.90918 0.77324 -0.13582 -0.14964 0.21700 1.17433 0.81378 0.75447 0.44630 0.92678 0.91800 0.76895 -0.09668 -0.39181 0.20680 1.17433 0.81372 0.74910 0.48169 0.91986 0.91326 0.77565 -0.09477 -0.14554 0.21764 1.17430 0.81382 0.74297 0.61430 0.92052 0.94242 0.76931 0.42426 0.23995 0.25601 1.17433 0.81373 0.75271 0.44455 0.92815 0.91773 0.76836 -0.12607 -0.45479 0.20507 1.17434 0.81395 0.74744 0.56684 0.94895 0.91563 0.76066 0.19445 0.08114 0.24709 1.17436 0.81393 0.74873 0.57036 0.91689 0.94384 0.75784 0.12865 0.20920 0.25086 1.17434 0.81398 0.74851 0.56404 0.94143 0.91910 0.76308 0.19280 0.02817 0.24997 1.17433 0.81387 0.74597 0.58677 0.92588 0.92907 0.77267 0.20142 0.22544 0.25580 1.17434 0.81395 0.74975 0.55237 0.93907 0.92590 0.75883 0.12257 0.07832 0.24689 1.17436 0.81398 0.75082 0.56987 0.92353 0.93411 0.75989 0.12804 0.16582 0.25247 1.17441 0.81394 0.75682 0.39213 0.90249 0.92180 0.74999 -0.14278 -0.25776 0.20664 1.17439 0.81406 0.75132 0.54459 0.93309 0.92649 0.75343 0.07722 0.06838 0.24655 1.17435 0.81398 0.75060 0.54699 0.91504 0.94395 0.76055 0.04224 0.16445 0.24931 1.17437 0.81398 0.74826 0.57423 0.91982 0.93280 0.76407 0.06325 0.17707 0.24884 1.17437 0.81397 0.75189 0.56287 0.92581 0.93267 0.75818 0.13046 0.19066 0.25358 1.17440 0.81410 0.75301 0.54047 0.94000 0.91148 0.75374 0.14302 -0.01996 0.24889 1.17440 0.81412 0.75309 0.54046 0.93348 0.92087 0.75353 0.06641 0.05148 0.24634 1.17419 0.81430 0.72307 0.73084 0.87582 0.93294 0.92479 0.16530 0.24941 0.22803 0.51969 0.24756 0.51955 0.25720 0.51618 0.24786 0.52037 0.24714 0.52058 0.24624 0.52064 0.24953 0.51631 0.23966 0.51649 0.25393 0.51963 0.25630 0.51613 0.24939 0.51722 0.23399 0.51617 0.25612 0.51620 0.25358 0.50760 0.26141 0.50780 0.26216 0.51163 0.26317 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 C 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 -0.058921 -0.126616 0.425945 0.281953 0.295851 0.110297 0.244952 0.479066 0.195073 -0.897844 0.576234 -0.450498 -0.514652 -0.395414 -0.631238 -0.361993 -0.472895 0.482318 -0.289528 -0.361474 -0.416693 -0.494459 -0.259146 -0.254190 -0.818690 0.232756 0.223246 0.235958 0.232484 0.233174 0.229834 0.244025 0.229575 0.224075 0.234486 0.248797 0.227707 0.230222 0.230993 0.230040 0.225191 0.00000 2.65559183e-01 -1.45788039e-01 3.16101397e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6750 -0.3706 0.0080 0.7701 -118.5642 -121.4388 -154.3703 -2.3201 -0.0242 -0.3043 12.8936 10.0190 -22.9126 -2.3201 -0.0242 -0.3043 -9.7302 14.3170 0.6025 -1.7140 -6.6711 0.4065 1.1578 0.9347 -0.0019 -0.0410 -6891.3924 -3664.0124 -180.5085 35.9234 5.1757 55.8741 11.9610 8.9884 20.1052 -1745.7365 -1463.3672 -798.9760 2.0018 1.1880 -4.2312 0 -961.0306953 2.997E-9 6.683E-6 9.5860411,7.448891,-17.0349322,-1.7249568,-0.0179888,-0.2262137 C01 [X(C25H16)] 0.2655592 -0.145788 0.003161 @ -0.000009512 -0.000001165 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-0.000006191 -0.000003962 0.000005814 -0.000002119 0.000004436 0.000001096 0.000003883 0.000005904 0.000000951 0.000005617 0.000000892 0.000006742 -0.000006241 0.000000105 0.000003172 -0.000006885 0.000002443 0.000000919 -0.000003876 -0.000006573 0.000002864 0.000000778 0.000004078 0.000007735 0.000002878 -0.000004220 -0.000001353 0.000001854 -0.000009559 0.000001731 0.000005093 -0.000007485 -0.000001744 0.000004949 -0.000003814 -0.000003893 0.000002066 0.000001921 0.000002018 -0.000005905 0.000006710 -0.000003009 300.2674999999998 AuxInfo=1/0/N:25,24,23,19,22,17,20,14,21,13,16,12,15,10,18,8,11,9,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s5;s3;s9s10;s5;s8s12;s4;s7;s6;s8;s15;s14s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000017873 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C25H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2674999999998 0 1 AuxInfo=1/0/N:25,24,23,19,22,17,20,14,21,13,16,12,15,10,18,8,11,9,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s5;s3;s9s10;s5;s8s12;s4;s7;s6;s8;s15;s14s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4137.inp" -scrdir="/scratch/" chk=000017873-Freq.chk nprocshared=8 mem=21GB #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 000017873 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 12 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 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 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 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 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| 0.000101 0.000033 0.032709 0.005970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.422591e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1910.6855139142 282 664 282 83 83 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 41 41 41 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 0 300.2674999999998 AuxInfo=1/0/N:25,24,23,19,22,17,20,14,21,13,16,12,15,10,18,8,11,9,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s5;s3;s9s10;s5;s8s12;s4;s7;s6;s8;s15;s14s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448278 0.000000 1.455423 2.510356 0.000000 2.519026 1.442496 2.916850 0.000000 1.438085 2.501592 2.508232 3.828062 0.000000 2.531890 2.897457 1.476886 2.518064 3.851081 0.000000 2.919158 2.520876 2.526669 1.477237 4.357240 1.433280 0.000000 2.498670 1.444733 3.827937 2.491407 2.881380 4.342170 3.840513 0.000000 2.507984 3.833061 2.902444 5.026967 1.454314 4.379232 5.244149 4.335673 0.000000 2.455726 3.777701 1.400812 4.317243 2.848498 2.517400 3.815005 4.954396 2.484567 0.000000 2.868821 4.317071 2.482044 5.208027 2.491671 3.840891 5.008703 5.188059 1.444417 1.427718 0.000000 2.476239 2.855789 3.814436 4.298015 1.441724 5.007717 5.202081 2.456851 2.522497 4.289727 3.823211 0.000000 2.856064 2.485019 4.311485 3.800605 2.465850 5.199850 5.005867 1.438289 3.793026 5.129703 4.957503 1.382895 0.000000 3.794499 2.456935 4.332245 1.416039 4.958116 3.824136 2.531735 2.825431 6.270009 5.732133 6.579859 5.110812 4.263677 0.000000 4.345848 3.833953 3.821692 2.532317 5.783927 2.462269 1.426842 5.023311 6.633559 4.979534 6.276902 6.599627 6.296367 2.972250 0.000000 3.846209 4.323757 2.532584 3.809605 5.039925 1.426615 2.452296 5.768372 5.275303 2.963741 4.391236 6.304971 6.600438 4.983828 2.792705 0.000000 3.803041 2.486334 4.996626 2.865585 4.305617 5.200717 4.342795 1.424259 5.759890 6.232782 6.580847 3.755148 2.488885 2.440597 5.234351 6.587409 0.000000 5.229335 5.007026 4.356000 3.835336 6.636771 2.879120 2.486170 6.298035 7.258324 5.232844 6.634605 7.628554 7.492033 4.377830 1.405727 2.452548 6.614452 0.000000 4.300192 2.852206 5.194337 2.474415 5.157180 4.992370 3.835165 2.447938 6.582100 6.552363 7.168948 4.904695 3.766770 1.415240 4.387488 6.258988 1.401119 5.793039 0.000000 3.841661 5.044474 4.333671 6.336833 2.543438 5.810544 6.657492 5.259827 1.432821 3.775615 2.465622 2.991539 4.374421 7.501313 8.056257 6.662725 6.652236 8.689613 7.642690 0.000000 5.002969 5.184546 3.823364 4.319855 6.297765 2.471086 2.842622 6.594529 6.644977 4.363057 5.790532 7.478587 7.602897 5.210107 2.423539 1.399316 7.185414 1.424271 6.594695 8.045073 0.000000 4.303633 5.751843 3.783981 6.606955 3.806899 5.002172 6.282457 6.593031 2.489525 2.485800 1.434866 5.011156 6.248186 7.992796 7.464417 5.252322 7.996675 7.640485 8.603797 2.826537 6.618380 0.000000 4.976061 6.284767 5.161719 7.494999 3.818005 6.604561 7.628093 6.620445 2.468941 4.266758 2.839044 4.389937 5.772743 8.732133 8.977426 7.230011 8.024946 9.446212 8.968860 1.398681 8.629227 2.440690 0.000000 5.169036 6.589681 4.943921 7.616831 4.322055 6.266195 7.470436 7.203079 2.868531 3.764062 2.462661 5.243093 6.591176 8.954459 8.719623 6.621250 8.627320 8.980586 9.403043 2.454342 7.997464 1.394957 1.429058 0.000000 6.713748 6.369709 5.873624 5.082789 8.132660 4.396755 3.879308 7.574194 8.775969 6.717835 8.130022 9.075544 8.842999 5.319107 2.552262 3.842633 7.701240 1.517651 6.698111 10.207193 2.555787 9.088007 10.951032 10.445009 0.000000 3.459265 4.676267 2.171503 4.979405 3.941962 2.756785 4.180944 5.941507 3.454718 1.094046 2.155022 5.383441 6.204440 6.384386 5.118780 2.632913 7.160088 5.071392 7.343723 4.619642 3.968356 2.662880 4.857467 4.054126 6.473604 0.000000 3.468111 3.948892 4.700432 5.390994 2.197941 5.987384 6.272056 3.439372 2.749968 4.940009 4.183331 1.093168 2.136246 6.171543 7.677998 7.227232 4.623753 8.675179 5.864819 2.650420 8.453882 5.149534 3.994281 5.084293 10.136402 6.012673 0.000000 3.952216 3.471124 5.407639 4.673053 3.460658 6.266040 5.974106 2.185139 4.677022 6.201141 5.935491 2.155935 1.096182 4.887910 7.202232 7.675643 2.702985 8.452123 4.098653 5.021913 8.640988 7.163631 6.406080 7.368080 9.754334 7.282378 2.464055 0.000000 4.692699 3.455348 4.992621 2.180893 5.945244 4.189938 2.767434 3.917891 7.197760 6.381827 7.367829 6.185220 5.356179 1.092937 2.640209 5.122206 3.414988 3.975951 2.155933 8.479167 5.048551 8.748190 9.666699 9.791691 4.649888 6.899408 7.253195 5.957416 0.000000 4.987756 4.185959 4.707006 2.753741 6.406352 3.454910 2.185018 5.149578 7.400886 5.950675 7.187918 7.037224 6.525844 2.628949 1.093817 3.886414 5.056446 2.144818 3.979502 8.798530 3.407857 8.433399 9.806231 9.647271 2.727736 6.169182 8.129951 7.322996 1.933075 0.000000 4.204571 4.974331 2.759695 4.699970 5.178390 2.187614 3.449097 6.401953 5.105557 2.632157 3.987344 6.550438 7.052886 5.959117 3.885570 1.093194 7.363260 3.429865 7.173517 6.403860 2.143808 4.589814 6.769974 5.983906 4.698920 1.934798 7.369407 8.147032 6.174740 4.979125 0.000000 4.676195 3.474314 5.963182 3.961551 4.929709 6.267956 5.438739 2.179712 6.360544 7.131222 7.331703 4.087570 2.709028 3.439463 6.307669 7.665541 1.095989 7.695482 2.175899 7.074891 8.281346 8.714603 8.471129 9.215389 8.746210 8.103594 4.764849 2.459365 4.322250 6.068306 8.414877 0.000000 5.395375 3.947309 6.260890 3.457052 6.227026 5.958214 4.705905 3.443881 7.660863 7.630094 8.264151 5.880159 4.656143 2.175337 5.018018 7.156996 2.170562 6.399730 1.095215 8.688133 7.348933 9.698994 10.028754 10.491057 7.113464 8.395641 6.787207 4.803313 2.468213 4.401271 8.117903 2.514131 0.000000 4.225066 5.208609 5.005247 6.597436 2.798024 6.463526 7.135855 5.117858 2.196382 4.673157 3.465260 2.676986 3.998677 7.624406 8.559263 7.451641 6.431170 9.324228 7.561738 1.093854 8.805281 3.919994 2.147514 3.435670 10.836730 5.595346 1.972181 4.436229 8.658953 9.204324 7.300198 6.690714 8.553938 0.000000 5.971997 6.252307 4.696884 5.416560 7.202660 3.458757 3.939323 7.672587 7.402246 5.000473 6.403133 8.444350 8.643134 6.284208 3.420614 2.165114 8.282095 2.184863 7.677250 8.762345 1.096739 7.047033 9.214217 8.441799 2.760705 4.395201 9.385323 9.693854 6.060812 4.314992 2.460420 9.378010 8.406286 9.590816 0.000000 4.917956 6.341843 4.098031 7.010653 4.673485 5.079865 6.459768 7.332801 3.474890 2.698978 2.183767 5.967909 7.138951 8.423117 7.501026 5.024099 8.702113 7.472760 9.175619 3.923004 6.311164 1.096521 3.441102 2.167130 8.848325 2.408909 6.191722 8.102108 9.078234 8.530415 4.186625 9.493550 10.264774 5.016511 6.579139 0.000000 5.955194 7.202713 6.234143 8.468548 4.704332 7.686158 8.676674 7.395596 3.458367 5.362328 3.934617 5.039722 6.406068 9.659437 10.040625 8.325503 8.768302 10.535413 9.797614 2.163908 9.724688 3.430048 1.095575 2.189500 12.042150 5.934086 4.437232 6.900850 10.625161 10.847170 7.854226 9.113597 10.834269 2.465746 10.302818 4.343876 0.000000 6.236650 7.666300 5.913432 8.656278 5.417327 7.168003 8.429802 8.298310 3.963743 4.650711 3.458092 6.313988 7.671290 10.009923 9.630223 7.377909 9.722542 9.789948 10.488725 3.442070 8.719693 2.167157 2.191465 1.095273 11.220379 4.752623 6.092292 8.423211 10.823155 10.591224 6.633645 10.306385 11.578304 4.330205 9.060366 2.505828 2.517927 0.000000 7.266239 6.997143 6.354921 5.752622 8.661192 4.904424 4.520974 8.220771 9.232034 7.099644 8.513571 9.646460 9.462082 6.023178 3.276893 4.204531 8.378161 2.177980 7.391941 10.651969 2.885799 9.396110 11.335898 10.764059 1.106574 6.768201 10.692527 10.385704 5.365117 3.486756 4.943957 9.421741 7.803149 11.318297 2.834353 9.088236 12.427179 11.494668 0.000000 7.276964 7.015909 6.357602 5.774482 8.671039 4.906615 4.535273 8.244061 9.235494 7.094928 8.510291 9.661626 9.482917 6.052986 3.294413 4.192913 8.407322 2.178227 7.424159 10.655309 2.866983 9.387463 11.334403 10.756990 1.106361 6.756486 10.706821 10.409079 5.398059 3.514725 4.925174 9.452466 7.838857 11.325359 2.798421 9.074336 12.426142 11.484492 1.778544 0.000000 7.009797 6.440348 6.368487 5.051986 8.447505 4.915282 4.092529 7.503401 9.241653 7.364268 8.742012 9.248835 8.851884 4.987378 2.666641 4.632696 7.425009 2.180878 6.287180 10.672226 3.476932 9.800736 11.519523 11.125480 1.103386 7.250779 10.332583 9.684464 4.149186 2.377945 5.583209 8.417483 6.547855 11.214002 3.832145 9.653432 12.599133 11.957096 1.784952 1.785344 0.000000 C25H16 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 0 300.2674999999998 AuxInfo=1/0/N:25,24,23,19,22,17,20,14,21,13,16,12,15,10,18,8,11,9,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s5;s3;s9s10;s5;s8s12;s4;s7;s6;s8;s15;s14s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3455973 0.1798302 0.1183708 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= 16653 NPrTT= 86478 LenC2= 14406 LenP2D= 46024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.79D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -960.744461255625 -960.849517723618 -0.105056467993 -961.001308520180 -0.151790796561 -960.998090329093 0.003218191086 -961.030406486532 -0.032316157439 -961.030788626126 -0.000382139594 -961.030908472472 -0.000119846346 -961.030931527539 -0.000023055067 -961.030932949703 -0.000001422164 -961.030700737855 0.000232211848 -961.030700936105 -0.000000198249 -961.030700966460 -0.000000030355 -961.030701164079 -0.000000197619 -961.030701180543 -0.000000016464 -961.030701181189 -0.000000000646 -961.030701181366 -0.000000000177 -961.030701181363 0.000000000003 -961.030701181428 -0.000000000065 -961.030701181 18 9.559947676035e+02 -6.051260885722e+03 2.223549903023e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738724. IVT= 261616 IEndB= 261616 NGot= 2818572288 MDV= 2022166017 LenX= 2022166017 LenY= 2022086052 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489360. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.71D+03 2.41D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.76D+02 2.91D+00. 123 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 2.36D+00 1.18D-01. 123 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 7.77D-04 1.89D-03. 100 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.13D-07 2.93D-05. 19 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.58D-11 2.25D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.48D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 613 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 471.610 27.890 364.836 0.042 0.006 103.432 999.658 124.306 867.450 0.047 0.060 163.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4160S 2017-04-22T16:44:59.000+02:00 -9.92012 -9.92004 -9.91992 -9.91957 -9.91906 -9.91869 -9.91865 -9.91780 -9.91757 -9.91684 -9.91676 -9.90804 -9.90783 -9.90759 -9.90710 -9.90684 -9.90651 -9.90636 -9.90603 -9.90553 -9.90552 -9.90455 -9.90402 -9.90232 -9.89468 -0.81592 -0.79071 -0.78217 -0.75537 -0.74311 -0.71519 -0.70686 -0.69366 -0.68293 -0.66285 -0.65810 -0.64182 -0.62115 -0.57890 -0.57270 -0.57020 -0.56028 -0.53956 -0.52602 -0.50882 -0.48446 -0.47755 -0.46574 -0.45813 -0.43351 -0.42631 -0.42323 -0.41344 -0.40675 -0.39640 -0.38764 -0.37993 -0.37841 -0.37603 -0.37135 -0.37027 -0.36437 -0.35969 -0.34894 -0.34214 -0.34022 -0.33427 -0.32742 -0.32436 -0.31613 -0.30826 -0.30199 -0.30145 -0.28166 -0.28130 -0.27690 -0.26470 -0.24947 -0.23773 -0.22268 -0.20941 -0.20078 -0.17569 -0.08909 -0.06358 -0.06166 -0.04247 -0.02791 -0.00826 0.00505 0.03319 0.06238 0.08515 0.08741 0.09222 0.09802 0.10296 0.10596 0.11380 0.12138 0.12537 0.12702 0.13131 0.13743 0.14216 0.14738 0.15959 0.16492 0.17244 0.17755 0.18307 0.18488 0.19123 0.19492 0.20739 0.20969 0.21287 0.21805 0.22473 0.22772 0.23498 0.23727 0.24410 0.24510 0.25342 0.25572 0.25818 0.26569 0.27335 0.27491 0.27562 0.28030 0.28687 0.29322 0.29553 0.29740 0.30509 0.30742 0.31691 0.31728 0.32311 0.33181 0.33408 0.33485 0.34097 0.34186 0.34910 0.35631 0.35973 0.36114 0.36523 0.37079 0.37193 0.37336 0.37816 0.38278 0.38354 0.38835 0.38934 0.39097 0.39469 0.40238 0.40790 0.40841 0.41142 0.41412 0.41948 0.42623 0.42850 0.44252 0.44719 0.46123 0.46490 0.46736 0.47647 0.48889 0.49110 0.49970 0.50794 0.51683 0.52110 0.52445 0.52499 0.54673 0.55037 0.56600 0.57408 0.58698 0.58864 0.59064 0.60650 0.60977 0.62215 0.62446 0.63260 0.64048 0.65203 0.65671 0.66744 0.68173 0.68586 0.70471 0.71236 0.72005 0.72796 0.74829 0.75361 0.77805 0.81097 0.83600 0.85134 0.87321 0.88478 0.89593 0.91695 0.93205 0.94300 0.96136 0.96893 0.97062 0.97779 0.98844 0.99154 0.99728 1.00611 1.01093 1.02824 1.04634 1.05470 1.06548 1.08354 1.09081 1.10299 1.11330 1.12243 1.15249 1.16473 1.18554 1.19160 1.21121 1.23273 1.24293 1.25386 1.26751 1.27778 1.28792 1.29458 1.31256 1.32128 1.33787 1.37976 1.39390 1.41526 1.44268 1.48417 1.51512 1.54478 22.23738 22.43884 22.46547 22.50041 22.53257 22.56266 22.57848 22.58916 22.62070 22.62907 22.64168 22.65360 22.66269 22.68697 22.70613 22.73267 22.74763 22.76005 22.77143 22.77760 22.78743 22.80167 22.81091 22.82097 22.84395 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 C 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 -0.058955 -0.126554 0.425762 0.282084 0.295856 0.110356 0.244974 0.479067 0.195137 -0.897861 0.576236 -0.450484 -0.514682 -0.395407 -0.631187 -0.361981 -0.472921 0.482245 -0.289541 -0.361487 -0.416686 -0.494484 -0.259148 -0.254191 -0.818701 0.232757 0.223249 0.235960 0.232483 0.233160 0.229833 0.244027 0.229574 0.224072 0.234478 0.248797 0.227709 0.230217 0.231001 0.230045 0.225195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C C C C C C C C C C C C C C C C C -0.058955 -0.126554 0.425762 0.282084 0.295856 0.110356 0.244974 0.479067 0.195137 -0.665104 0.576236 -0.227235 -0.278722 -0.162924 -0.398027 -0.132148 -0.228894 0.482245 -0.059967 -0.137415 -0.182207 -0.245688 -0.031440 -0.023974 -0.132461 0.00000 2.70334582e-01 -1.36839391e-01 2.33756745e-03 4.71609993e+02 2.78897985e+01 3.64836094e+02 4.20008434e-02 6.44165046e-03 1.03432494e+02 -0.0008 -0.0001 0.0004 5.6623 13.5326 14.8169 31.8220 48.0659 53.8306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1526 47.9851 53.8164 88.9648 105.5091 153.8336 159.2413 194.1861 226.8636 233.3302 261.6692 292.2146 310.7254 319.3320 341.5330 360.8321 413.1162 435.5751 438.0133 446.3763 467.1475 493.0471 518.9690 541.6428 549.8865 556.5387 569.9424 575.1638 597.8411 602.5475 629.8917 662.5883 670.2518 691.2453 723.1423 729.5319 756.9524 769.0216 782.9064 798.2910 824.3867 828.8939 838.7826 860.4943 876.5214 881.0328 883.6226 903.0074 913.2493 929.1356 961.0948 963.9925 968.7424 976.0294 986.2498 990.5904 1012.0715 1016.4427 1039.3960 1040.1931 1050.9890 1074.4362 1084.0857 1104.9358 1139.6883 1170.0237 1177.1426 1189.0476 1191.5024 1230.3889 1236.0580 1240.7832 1267.8034 1277.1307 1299.3057 1318.4161 1322.8710 1333.1729 1376.2894 1384.3163 1397.9960 1398.2376 1407.2635 1420.3720 1427.7157 1435.6148 1439.5353 1455.6971 1468.5389 1478.2839 1482.9294 1494.3122 1519.9782 1528.1757 1570.2345 1579.0620 1599.3261 1603.5360 1622.8315 1626.0780 1631.0724 2975.5004 3052.8463 3083.8995 3120.1364 3123.1235 3125.1432 3127.7030 3133.3152 3139.9521 3142.9821 3149.0095 3149.9690 3161.4377 3162.1931 3167.8021 3169.4349 1.0403 4.2059 4.2483 3.7919 4.3740 4.2772 4.3180 3.7053 4.1762 3.9759 4.0599 5.3749 4.1612 6.6677 3.8028 4.3374 5.8254 4.0480 3.0153 4.7733 3.2387 5.1751 3.0380 6.4744 6.2400 3.3721 3.1297 7.2874 5.4231 3.3805 6.1178 6.8918 3.4625 6.0253 2.4727 6.1352 1.5735 1.9734 1.4247 1.7949 5.8235 1.5604 5.8453 1.5261 1.8109 1.6300 6.2343 5.2146 1.4383 2.4379 1.4313 2.5912 1.3626 1.3962 1.3972 1.3580 1.9007 5.4229 2.2420 4.4033 1.8202 3.0297 2.8936 2.1313 1.6245 1.2763 1.1044 1.4110 1.5035 1.6925 1.7251 1.8079 1.8412 1.8060 2.5223 2.8640 2.0705 2.6067 2.8677 4.4435 2.5677 1.5468 5.5823 3.9895 3.1326 3.7421 3.3092 2.1884 1.0461 2.3470 1.6870 3.1687 4.4239 3.7098 5.4953 7.4925 5.9920 6.1576 5.8697 7.1533 6.5256 1.0373 1.0974 1.0987 1.0867 1.0886 1.0872 1.0874 1.0887 1.0915 1.0915 1.0927 1.0944 1.0930 1.0973 1.0946 1.0949 0.0006 0.0057 0.0072 0.0177 0.0287 0.0596 0.0645 0.0823 0.1266 0.1275 0.1638 0.2704 0.2367 0.4006 0.2613 0.3327 0.5858 0.4525 0.3408 0.5604 0.4164 0.7412 0.4821 1.1191 1.1117 0.6154 0.5990 1.4204 1.1420 0.7231 1.4301 1.7827 0.9165 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