Gaussian 09 GINC-KIMIK2123 CBGUSER 000009111 EM64L-G09RevD.01 16-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 288.2567999999998 0 1 AuxInfo=1/0/N:24,23,21,22,19,18,20,16,12,17,13,14,11,8,15,9,7,5,10,4,2,6,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3;s5s6;s3;s6;s2;s5;s7s11;s4;s10;s9s12;s14s15;s7;s9;s10;s18s19;s15;s20;s22s23;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24979.inp" -scrdir="/scratch/" chk=000009111.chk nprocshared=8 mem=31GB #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 000009111 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 23 24 2 3 5 4 11 7 9 6 14 8 12 8 10 13 18 25 16 19 15 20 13 26 16 27 28 17 29 17 22 30 31 21 32 21 33 23 34 35 24 36 24 37 38 1.4168 1.4252 1.4057 1.4438 1.4165 1.4105 1.4161 1.4231 1.4106 1.4004 1.4027 1.4117 1.4466 1.393 1.4032 1.0885 1.3967 1.4028 1.4153 1.4208 1.398 1.087 1.3931 1.0886 1.0881 1.3929 1.0868 1.3901 1.4062 1.0879 1.0886 1.3922 1.0879 1.3923 1.088 1.3983 1.0867 1.0861 1.3903 1.0886 1.3849 1.0862 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 7 2 2 6 1 1 8 4 4 8 3 3 13 5 5 6 3 3 16 6 6 15 2 2 13 5 5 16 7 7 11 4 4 17 10 10 17 9 9 12 14 14 15 7 7 21 9 9 21 10 10 23 18 18 19 15 15 24 20 20 24 22 22 23 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 3 5 5 4 11 11 7 9 9 6 14 14 8 12 12 8 10 10 13 18 18 6 25 25 16 19 19 15 20 20 13 26 26 16 27 27 11 28 28 17 29 29 17 22 22 12 30 30 15 31 31 21 32 32 21 33 33 23 34 34 19 35 35 24 36 36 24 37 37 23 38 38 121.3623 119.7967 118.841 119.6291 116.2409 124.13 120.2304 120.5789 119.1908 120.6371 122.3384 117.0246 119.5871 119.9144 120.4985 117.067 120.6652 122.2678 118.8479 119.9326 121.2195 123.283 116.7882 119.9288 119.2013 119.7969 121.0019 119.3077 124.6948 115.9975 122.717 121.2734 116.0096 121.06 120.5372 118.4028 120.6016 120.7473 118.6512 122.6385 121.4636 115.8979 119.5758 121.1057 119.3185 120.4045 120.7883 118.8072 120.7882 118.3801 120.8317 120.5308 120.6387 118.8306 120.5503 120.6428 118.8069 122.5274 121.2506 116.2221 119.9987 120.004 119.9973 121.0202 120.5477 118.4321 119.9617 119.9084 120.1299 119.3876 120.2573 120.3551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 11 11 1 1 4 4 1 1 9 9 1 1 7 7 2 2 14 14 2 2 6 6 1 1 12 12 1 1 8 8 4 4 10 10 4 4 8 8 3 3 18 18 3 3 13 13 3 3 19 19 3 3 16 16 6 6 20 20 6 6 15 15 2 2 26 26 5 5 27 27 4 4 29 29 10 10 22 22 10 10 17 17 7 7 32 32 9 9 33 33 10 10 34 34 15 15 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 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 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 11 11 11 11 7 7 7 7 9 9 9 9 6 6 6 6 14 14 14 14 8 8 8 8 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 18 18 18 18 16 16 16 16 19 19 19 19 15 15 15 15 20 20 20 20 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 4 11 4 11 7 9 7 9 8 12 8 12 6 14 6 14 13 26 13 26 13 18 13 18 16 19 16 19 8 10 8 10 17 29 17 29 6 25 6 25 16 27 16 27 5 25 5 25 15 20 15 20 11 28 11 28 21 32 21 32 12 30 12 30 21 33 21 33 17 22 17 22 23 34 23 34 7 28 7 28 9 30 9 30 15 31 15 31 14 31 14 31 24 36 24 36 19 35 19 35 18 35 18 35 24 37 24 37 23 38 23 38 22 38 22 38 -179.9866 0.0179 0.0041 -179.9914 -0.0187 179.986 179.9905 -0.0048 0.0233 -179.9859 -179.9857 0.0051 -0.0371 179.9627 179.958 -0.0422 -0.0036 179.9888 -179.9988 -0.0065 0.0042 -179.9903 179.9996 0.005 0.0045 179.9956 -179.9909 0.0002 0.0409 -179.9677 -179.959 0.0324 179.9957 -0.0205 -0.0045 179.9794 -0.0191 179.9866 179.9902 -0.0041 -0.0052 179.9946 179.9855 -0.0147 -0.0133 179.9809 179.9955 -0.0103 -0.0368 179.9515 179.9541 -0.0576 0.01 -179.9918 -179.9955 0.0027 -0.0053 179.9916 -179.9997 -0.0028 -0.0045 179.9992 -179.9955 0.0083 -0.0053 -179.9938 179.9856 -0.0028 0.0123 -179.9877 -179.977 0.023 179.9981 -0.0018 -0.0132 179.9868 -0.0105 179.9913 179.9968 -0.0015 0.0049 -179.9987 -179.9949 0.0014 -0.0199 179.9907 179.9954 0.0059 0.0155 -179.9953 -179.9845 0.0047 -0.0199 179.995 179.9801 -0.005 0.0002 179.9961 -179.9968 -0.0008 0.0051 -179.9908 179.9938 -0.0022 -0.0003 -179.9931 179.9997 0.0069 0.0054 -179.9869 179.9907 -0.0015 0.0046 179.9968 179.9974 -0.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12818 LenP2D= 41683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.96D-05 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01609 0.01730 0.01757 0.01769 0.01814 0.01842 0.01890 0.01912 0.01928 0.01949 0.01962 0.01985 0.01991 0.02005 0.02015 0.02032 0.02040 0.02059 0.02074 0.02075 0.02092 0.02106 0.02110 0.02113 0.02120 0.02126 0.02132 0.02149 0.02157 0.02157 0.02191 0.02192 0.02201 0.02210 0.02255 0.12310 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16067 0.16137 0.22000 0.22140 0.22403 0.22471 0.22701 0.22738 0.23496 0.23660 0.24375 0.24590 0.24688 0.24897 0.24989 0.25000 0.25151 0.25747 0.32974 0.34890 0.34972 0.34977 0.35008 0.35022 0.35049 0.35055 0.35071 0.35174 0.35185 0.35216 0.35265 0.35280 0.35342 0.35959 0.36765 0.37165 0.38704 0.39101 0.39571 0.40176 0.40704 0.41610 0.42354 0.42522 0.43127 0.43551 0.43643 0.44227 0.44731 0.44998 0.45189 0.45328 0.45369 0.45554 0.45711 0.46037 0.46250 0.46595 0.46691 0.47434 0.48979 RFO step: Lambda=-2.19357521D-06. 1 2 0.00062112 0.00000015 0.00000009 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 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 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 2.71557 2.71932 2.73669 2.74003 2.73194 2.72395 2.72929 2.73391 2.72964 2.66052 2.73931 2.68665 2.77744 2.72441 2.69134 2.06841 2.73931 2.68132 2.72547 2.69997 2.61831 2.06574 2.60864 2.07191 2.07208 2.61215 2.06595 2.72636 2.70020 2.07188 2.07228 2.66104 2.07160 2.67192 2.07190 2.64990 2.06723 2.07015 2.64454 2.07227 2.69137 2.07043 2.06995 2.10916 2.08850 2.08552 2.09092 2.05300 2.13926 2.09646 2.10096 2.08576 2.09082 2.12160 2.07077 2.08629 2.07620 2.12070 2.07452 2.08861 2.12005 2.06258 2.08498 2.13563 2.13533 2.05210 2.09575 2.07298 2.08177 2.12844 2.08293 2.14588 2.05437 2.12631 2.08929 2.06758 2.11758 2.06373 2.10188 2.11885 2.06901 2.09532 2.12558 2.08700 2.07061 2.08146 2.09462 2.10711 2.11313 2.06598 2.10407 2.11702 2.09883 2.06734 2.10393 2.07999 2.09927 2.10803 2.07944 2.09572 2.12086 2.09623 2.06609 2.10190 2.09187 2.08942 2.11072 2.07111 2.10136 2.10157 2.09006 2.09155 2.08422 2.10259 2.09637 -3.14156 0.00005 0.00002 -3.14155 -0.00003 3.14156 3.14158 -0.00002 0.00006 -3.14155 -3.14154 0.00004 -0.00011 3.14145 3.14146 -0.00017 -0.00003 3.14152 3.14158 -0.00006 -0.00002 3.14159 3.14158 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00013 -3.14148 -3.14143 0.00015 3.14159 -0.00007 -0.00004 3.14149 -0.00004 -3.14158 3.14157 0.00002 -0.00003 3.14157 3.14155 -0.00004 -0.00006 3.14148 3.14155 -0.00009 -0.00015 3.14141 3.14143 -0.00020 0.00004 -3.14155 -3.14157 0.00003 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14157 -3.14159 0.00002 0.00000 3.14159 -3.14159 0.00000 0.00004 -3.14157 -3.14152 0.00006 3.14158 -0.00006 -0.00005 3.14149 -0.00001 3.14157 -3.14156 0.00002 0.00001 3.14159 -3.14159 -0.00001 -0.00007 3.14152 3.14158 -0.00001 0.00007 -3.14152 -3.14150 0.00009 -0.00002 3.14158 3.14155 -0.00003 -0.00001 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00001 3.14157 -3.14154 0.00003 -0.00002 3.14159 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-0.00013 0.00002 -0.00028 -0.00006 0.00013 -0.00012 -0.00016 0.00007 -0.00010 0.00009 -0.00012 -0.00005 -0.00027 -0.00016 -0.00017 -0.00013 -0.00016 -0.00013 -0.00010 0.00034 0.00007 -0.00041 -0.00009 -0.00053 0.00062 -0.00006 0.00024 -0.00018 0.00027 0.00019 -0.00046 0.00006 0.00043 -0.00049 -0.00056 0.00031 0.00025 0.00023 0.00029 -0.00051 0.00025 -0.00013 -0.00012 0.00023 0.00027 -0.00049 -0.00013 0.00064 -0.00050 0.00024 0.00007 -0.00032 -0.00010 -0.00030 0.00040 -0.00023 -0.00011 0.00034 0.00022 0.00003 -0.00025 0.00030 0.00064 -0.00094 -0.00039 -0.00009 0.00048 -0.00023 0.00032 -0.00008 -0.00001 0.00038 -0.00037 -0.00003 0.00051 -0.00048 0.00010 0.00032 -0.00041 -0.00033 0.00021 0.00012 -0.00026 0.00055 -0.00029 0.00006 0.00042 -0.00047 -0.00004 0.00038 -0.00034 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00006 0.00006 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 -0.00006 -0.00005 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00005 0.00002 0.00004 0.00005 0.00008 0.00006 0.00008 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 2.71535 2.71949 2.73597 2.74052 2.73250 2.72327 2.72874 2.73355 2.73010 2.66050 2.73955 2.68719 2.77781 2.72438 2.69118 2.06811 2.73945 2.68119 2.72462 2.70051 2.61838 2.06553 2.60872 2.07178 2.07195 2.61216 2.06567 2.72629 2.70034 2.07176 2.07211 2.66110 2.07150 2.67201 2.07178 2.64985 2.06696 2.06999 2.64437 2.07214 2.69121 2.07029 2.06985 2.10951 2.08856 2.08511 2.09083 2.05248 2.13988 2.09640 2.10120 2.08559 2.09109 2.12179 2.07031 2.08635 2.07663 2.12021 2.07396 2.08892 2.12030 2.06280 2.08527 2.13511 2.13558 2.05198 2.09563 2.07320 2.08203 2.12795 2.08280 2.14652 2.05387 2.12656 2.08937 2.06726 2.11748 2.06342 2.10228 2.11863 2.06890 2.09566 2.12580 2.08703 2.07036 2.08176 2.09526 2.10617 2.11274 2.06589 2.10455 2.11679 2.09914 2.06725 2.10392 2.08037 2.09889 2.10800 2.07995 2.09524 2.12096 2.09655 2.06567 2.10157 2.09207 2.08954 2.11046 2.07166 2.10107 2.10163 2.09047 2.09108 2.08419 2.10297 2.09603 -3.14158 0.00003 0.00001 -3.14157 -0.00002 3.14157 3.14159 -0.00001 0.00004 -3.14157 -3.14156 0.00002 -0.00006 3.14150 3.14152 -0.00011 -0.00002 3.14155 3.14159 -0.00003 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00007 -3.14153 -3.14149 0.00009 -3.14159 -0.00003 -0.00003 3.14153 -0.00002 -3.14159 3.14158 0.00002 -0.00001 3.14158 3.14157 -0.00002 -0.00003 3.14153 3.14157 -0.00005 -0.00009 3.14148 3.14149 -0.00012 0.00002 -3.14156 -3.14158 0.00002 0.00000 3.14159 -3.14159 0.00001 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00002 -3.14158 -3.14155 0.00003 3.14158 -0.00004 -0.00002 3.14154 -0.00001 3.14158 -3.14157 0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00004 3.14156 3.14159 0.00000 0.00004 -3.14155 -3.14154 0.00005 -0.00001 3.14159 3.14157 -0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14158 -3.14156 0.00002 -0.00001 3.14159 3.14157 -0.00001 0.00002 -3.14158 -3.14156 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000336 0.000074 0.003103 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.932690e-06 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 23 24 2 3 5 4 11 7 9 6 14 8 12 8 10 13 18 25 16 19 15 20 13 26 16 27 28 17 29 17 22 30 31 21 32 21 33 23 34 35 24 36 24 37 38 1.437 1.439 1.4482 1.45 1.4457 1.4415 1.4443 1.4467 1.4445 1.4079 1.4496 1.4217 1.4698 1.4417 1.4242 1.0946 1.4496 1.4189 1.4423 1.4288 1.3856 1.0931 1.3804 1.0964 1.0965 1.3823 1.0933 1.4427 1.4289 1.0964 1.0966 1.4082 1.0962 1.4139 1.0964 1.4023 1.0939 1.0955 1.3994 1.0966 1.4242 1.0956 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 4 1 1 7 2 2 6 1 1 8 4 4 8 3 3 13 5 5 6 3 3 16 6 6 15 2 2 13 5 5 16 7 7 11 4 4 17 10 10 17 9 9 12 14 14 15 7 7 21 9 9 21 10 10 23 18 18 19 15 15 24 20 20 24 22 22 23 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 3 5 5 4 11 11 7 9 9 6 14 14 8 12 12 8 10 10 13 18 18 6 25 25 16 19 19 15 20 20 13 26 26 16 27 27 11 28 28 17 29 29 17 22 22 12 30 30 15 31 31 21 32 32 21 33 33 23 34 34 19 35 35 24 36 36 24 37 37 23 38 38 120.8462 119.6621 119.4917 119.8011 117.6283 122.5706 120.1185 120.3761 119.5055 119.795 121.5587 118.6463 119.5354 118.9575 121.5071 118.8613 119.6687 121.47 118.1769 119.4606 122.3625 122.3452 117.5769 120.0779 118.773 119.2764 121.9506 119.3431 122.9499 117.707 121.8288 119.7075 118.4636 121.3283 118.2428 120.4288 121.4013 118.5457 120.053 121.7867 119.5763 118.637 119.2587 120.0128 120.7285 121.0734 118.372 120.5546 121.2965 120.2539 118.4496 120.5462 119.1747 120.2791 120.7813 119.143 120.0757 121.5166 120.1053 118.3781 120.43 119.8552 119.7148 120.9352 118.6656 120.3992 120.4112 119.7516 119.8372 119.4173 120.4694 120.1133 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3 3 5 5 2 2 5 5 2 2 3 3 1 1 11 11 1 1 4 4 1 1 9 9 1 1 7 7 2 2 14 14 2 2 6 6 1 1 12 12 1 1 8 8 4 4 10 10 4 4 8 8 3 3 18 18 3 3 13 13 3 3 19 19 3 3 16 16 6 6 20 20 6 6 15 15 2 2 26 26 5 5 27 27 4 4 29 29 10 10 22 22 10 10 17 17 7 7 32 32 9 9 33 33 10 10 34 34 15 15 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 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 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 11 11 11 11 7 7 7 7 9 9 9 9 6 6 6 6 14 14 14 14 8 8 8 8 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 18 18 18 18 16 16 16 16 19 19 19 19 15 15 15 15 20 20 20 20 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 4 11 4 11 7 9 7 9 8 12 8 12 6 14 6 14 13 26 13 26 13 18 13 18 16 19 16 19 8 10 8 10 17 29 17 29 6 25 6 25 16 27 16 27 5 25 5 25 15 20 15 20 11 28 11 28 21 32 21 32 12 30 12 30 21 33 21 33 17 22 17 22 23 34 23 34 7 28 7 28 9 30 9 30 15 31 15 31 14 31 14 31 24 36 24 36 19 35 19 35 18 35 18 35 24 37 24 37 23 38 23 38 22 38 22 -179.9983 0.0028 0.001 -179.9978 -0.0015 179.9981 179.9992 -0.0012 0.0034 -179.9973 -179.9973 0.002 -0.0066 179.9915 179.9922 -0.0097 -0.0017 179.9956 179.9995 -0.0032 -0.001 179.9998 179.9994 0.0002 0.0 -179.9998 179.9995 -0.0002 0.0077 -179.9934 -179.9904 0.0085 -180.0004 -0.0039 -0.0023 179.9942 -0.0022 -179.9995 179.9985 0.0012 -0.0016 179.9984 179.9977 -0.0023 -0.0034 179.9938 179.9977 -0.0051 -0.0084 179.9894 179.9905 -0.0117 0.0022 -179.9973 -179.9987 0.0019 0.0 179.9997 -179.9991 0.0005 0.0005 -179.9989 -179.9998 0.0009 0.0 179.9999 -179.9998 0.0002 0.0021 -179.9988 -179.9958 0.0033 179.9992 -0.0035 -0.0029 179.9943 -0.0008 179.9987 -179.9982 0.0013 0.0003 -180.0003 180.0003 -0.0003 -0.0042 179.9957 179.9993 -0.0008 0.0042 -179.9957 -179.9949 0.0052 -0.0013 179.9994 179.9978 -0.0015 -0.0003 -180.0002 180.0001 0.0002 0.0003 180.0002 -179.9996 0.0002 0.0005 179.9988 -179.9968 0.0015 -0.0012 179.9996 179.9981 -0.001 0.0016 -179.9992 -179.9967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2567999999998 AuxInfo=1/0/N:24,23,21,22,19,18,20,16,12,17,13,14,11,8,15,9,7,5,10,4,2,6,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3;s5s6;s3;s6;s2;s5;s7s11;s4;s10;s9s12;s14s15;s7;s9;s10;s18s19;s15;s20;s22s23;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.416797 0.000000 1.425175 2.477942 0.000000 2.472712 1.443762 3.789529 0.000000 1.405732 2.441881 2.437215 2.829329 0.000000 2.869415 2.490718 4.294223 1.423089 2.474548 0.000000 2.458613 2.872707 1.410489 4.316115 3.730689 5.169342 0.000000 2.425069 2.801215 3.719683 2.417888 1.400351 1.411652 4.883366 0.000000 2.467776 3.769788 1.416112 4.940082 2.823708 5.141746 2.437868 4.224024 0.000000 4.316028 3.817517 5.740759 2.493552 3.800983 1.446617 6.587874 2.503186 6.551979 0.000000 2.405944 1.416526 2.785352 2.527039 3.703901 3.811738 2.424316 4.215676 4.201450 5.019984 0.000000 2.431094 3.724446 2.792915 4.231897 1.402665 3.747010 4.203330 2.433558 2.421011 4.935738 4.836519 0.000000 2.800143 2.470117 2.413667 3.810025 4.205501 4.960070 1.392969 5.065023 3.704678 6.270291 1.397967 5.034268 0.000000 3.778254 2.500572 4.977336 1.410559 4.239316 2.416408 5.226539 3.693570 6.229394 2.801839 2.993133 5.641623 4.390941 0.000000 5.160627 4.308966 6.560648 2.865208 4.944323 2.469819 7.181127 3.776722 7.551318 1.415261 5.234770 6.191173 6.598654 2.419664 0.000000 2.822587 4.239327 2.426165 5.102016 2.434058 4.908091 3.710027 3.712265 1.396747 6.199992 5.036564 1.393126 4.839818 6.491596 7.377881 0.000000 4.932111 3.786051 6.228429 2.459490 5.103735 2.810000 6.587774 4.221140 7.399063 2.424360 4.386008 6.468912 5.783791 1.392876 1.390125 7.485968 0.000000 3.740124 4.275883 2.435909 5.719164 4.873073 6.535614 1.403209 6.132322 2.801401 7.965515 3.714242 5.043560 2.436308 6.605410 8.584015 4.198126 7.976258 0.000000 3.745686 4.916684 2.438755 6.198141 4.226466 6.513632 2.801157 5.626800 1.402798 7.935762 5.043785 3.708890 4.194070 7.415526 8.892290 2.436625 8.650919 2.411429 0.000000 5.254294 5.029818 6.643606 3.822294 4.409391 2.539895 7.654068 3.009082 7.232906 1.420768 6.320665 5.255539 7.499690 4.219978 2.405058 6.622835 3.687987 8.988016 8.635703 0.000000 4.239524 5.119804 2.814353 6.523513 5.071516 7.108371 2.427354 6.441900 2.427307 8.554786 4.851607 4.848293 3.706342 7.576120 9.346684 3.708147 8.902542 1.392206 1.392291 9.419853 0.000000 6.542115 5.714752 7.950946 4.271070 6.221626 3.768336 8.587147 4.958615 8.900908 2.456984 6.605026 7.391975 7.981067 3.696322 1.406229 8.640710 2.413369 9.990108 10.257753 2.765475 10.744819 0.000000 6.615291 6.274348 8.017330 4.964214 5.807346 3.819118 8.982576 4.406995 8.630983 2.471922 7.491190 6.630359 8.736234 5.060493 2.794555 8.006172 4.184286 10.334922 10.033773 1.398325 10.804817 2.395921 0.000000 7.168800 6.563140 8.593855 5.146296 6.587508 4.299824 9.396671 5.217517 9.380421 2.853919 7.614489 7.583867 8.948487 4.853321 2.434215 8.918783 3.692682 10.786846 10.772432 2.409879 11.408125 1.390283 1.384890 0.000000 3.390643 3.888945 4.562204 3.414465 2.125988 2.170464 5.821288 1.088512 4.808731 2.741373 5.302252 2.613571 6.111287 4.580937 4.145584 4.003719 4.874581 6.998027 6.190354 2.689435 7.154183 5.115449 4.035223 5.078123 0.000000 3.411270 2.187833 3.870472 2.803501 4.616538 4.215110 3.377863 4.904170 5.286265 5.208693 1.086959 5.832969 2.113879 2.719200 5.125127 6.110082 4.049387 4.549222 6.086653 6.592392 5.784241 6.413488 7.632771 7.557503 5.986448 0.000000 3.421595 4.607649 3.881315 4.868113 2.168914 4.090419 5.291619 2.680014 3.395324 5.047688 5.816073 1.088599 6.101864 6.248642 6.404842 2.137427 6.896678 6.099284 4.572034 5.065127 5.803772 7.475745 6.369932 7.465742 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0.000000 5.383598 6.241491 3.944602 7.664178 6.227567 8.266280 3.450482 7.611432 3.451034 9.736004 5.899887 5.897039 4.679651 8.690409 10.525476 4.681488 10.020794 2.172288 2.175956 10.574306 1.095477 11.946206 11.965666 12.605558 8.318350 6.808402 6.827555 4.843689 8.536239 4.836225 10.822688 2.506241 2.506387 10.237635 0.000000 7.348730 6.362355 8.736678 4.935483 7.169198 4.690665 9.241024 5.964666 9.801398 3.471532 7.065714 8.451781 8.450120 4.084760 2.178884 9.635611 2.706425 10.661016 11.136467 3.917939 11.519961 1.096600 3.438518 2.171184 6.193033 6.660897 8.576561 9.081669 4.757626 10.593396 2.454709 11.169826 11.969691 5.011530 12.598476 0.000000 7.407664 7.213189 8.790612 5.966869 6.424724 4.710596 9.859680 5.037217 9.285736 3.457868 8.498338 7.114707 9.687031 6.201742 3.929160 8.494152 5.371883 11.198520 10.699981 2.166000 11.571007 3.429894 1.095623 2.186659 4.437365 8.658124 6.669484 10.640058 7.269060 9.130748 5.974047 12.033535 11.204529 2.465920 12.647665 4.344423 0.000000 8.317314 7.687399 9.756297 6.257157 7.700877 5.434837 10.558761 6.314778 10.555140 3.965445 8.706128 8.714633 10.042592 5.894212 3.455526 10.045517 4.664725 11.971689 11.962936 3.442938 12.605423 2.170908 2.189428 1.095371 6.096455 8.545874 8.518588 10.836470 6.795032 10.846888 4.802982 12.646390 12.636733 4.330214 13.700893 2.509774 2.518885 0.000000 0.6830856 0.1414890 0.1172109 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= 255 257 257 257 258 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12780 LenP2D= 41448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.50D-05 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 256 257 257 258 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -921.477409968079 -921.578165641763 -0.100755673684 -921.727601368481 -0.149435726718 -921.706463696252 0.021137672230 -921.752438447214 -0.045974750962 -921.754571115996 -0.002132668782 -921.754728732637 -0.000157616642 -921.754764667618 -0.000035934981 -921.754766147725 -0.000001480107 -921.754693644120 0.000072503606 -921.754693978422 -0.000000334303 -921.754694024084 -0.000000045662 -921.754694220187 -0.000000196103 -921.754694238583 -0.000000018396 -921.754694238965 -0.000000000382 -921.754694239074 -0.000000000108 -921.754694239123 -0.000000000049 -921.754694239120 0.000000000003 -921.754694239 18 9.184606303323e+02 -5.695042944096e+03 2.077332803406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 4160749568 MDV= 3510836638 LenX= 3510836638 LenY= 3510764373 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39459516e-02 3.96306586e-03 -2.50469846e-04 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 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 -0.013169116 -0.010789342 0.000010977 0.006046138 0.002204270 0.000006652 0.010559720 0.000162739 -0.000000579 -0.007445594 -0.003303249 -0.000020680 0.027971534 0.003622598 -0.000006225 -0.009980873 0.014657027 0.000005133 -0.016172321 0.002433216 -0.000004769 0.008674524 0.008252355 -0.000007723 -0.016891930 -0.007000305 -0.000015319 0.005387576 0.014837297 -0.000025463 -0.014443137 -0.021470269 -0.000008265 -0.031769157 0.026258179 0.000006418 0.035327957 -0.023004338 0.000003091 0.019013908 -0.022938320 0.000022245 0.015355907 0.006540346 0.000013246 0.033256926 0.031084178 0.000026026 -0.033315610 -0.031514677 0.000010761 -0.014151867 -0.005187461 -0.000004669 -0.008691831 0.006888989 -0.000005903 -0.003912210 0.010263116 0.000009219 -0.009708008 -0.003890498 -0.000002406 0.017610614 0.001609002 -0.000021249 -0.014840961 0.019219733 -0.000008534 0.016308875 -0.019099748 0.000017698 0.002812425 0.003959628 0.000001536 0.005860325 -0.002915725 -0.000000663 0.004906648 0.003020193 -0.000002773 -0.003823405 -0.003647808 -0.000001379 -0.006051857 -0.003365133 -0.000004381 -0.004933108 0.003146670 0.000000696 0.004583886 -0.002722930 0.000004946 0.000090218 -0.006326709 -0.000001135 -0.000223688 0.006398310 0.000006590 -0.006023518 0.003491156 -0.000003680 -0.006318130 -0.000313594 0.000001361 -0.000549956 -0.006357139 0.000007251 0.001774099 0.006051002 -0.000013556 0.006874997 -0.000252760 0.000005505 0.035327957 0.011374615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -921.774805070676 -921.774840652844 -0.000035582169 -921.774836866898 0.000003785946 -921.774842144032 -0.000005277134 -921.774842295747 -0.000000151715 -921.774842341565 -0.000000045818 -921.774842348067 -0.000000006502 -921.774842349439 -0.000000001372 -921.774842349522 -0.000000000084 -921.774842349493 0.000000000029 -921.774842349 10 9.169485122048e+02 -5.647579106877e+03 2.054482293301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 4160749568 MDV= 3510836638 LenX= 3510836638 LenY= 3510764373 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= 36046 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 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 -9.922428 -9.922200 -9.921999 -9.921194 -9.919553 -9.919469 -9.919120 -9.918931 -9.918536 -9.918282 -9.910002 -9.909986 -9.909957 -9.909730 -9.909532 -9.909403 -9.909218 -9.908693 -9.908639 -9.908564 -9.908309 -9.908248 -9.908086 -9.907244 -0.817121 -0.798554 -0.772700 -0.758884 -0.741949 -0.722570 -0.698893 -0.691351 -0.680199 -0.666706 -0.654092 -0.638013 -0.583981 -0.576879 -0.572016 -0.556356 -0.552445 -0.539695 -0.509243 -0.479356 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0.389220 0.394665 0.399810 0.400081 0.404630 0.408290 0.412048 0.412689 0.415203 0.427953 0.436701 0.436707 0.441990 0.447995 0.460944 0.467045 0.472901 0.492082 0.493320 0.500657 0.501002 0.504342 0.527035 0.527930 0.542386 0.544389 0.559783 0.565405 0.578948 0.583275 0.599848 0.613152 0.616729 0.619917 0.626543 0.630205 0.639122 0.647913 0.664640 0.670140 0.671336 0.675580 0.681733 0.694293 0.708092 0.713052 0.749400 0.774430 0.778171 0.792791 0.838298 0.850953 0.871757 0.885232 0.919735 0.931413 0.937337 0.948629 0.959050 0.965758 0.974518 0.976345 0.984831 0.989801 1.003273 1.007133 1.012084 1.018155 1.035824 1.047654 1.099233 1.109266 1.119832 1.135658 1.148051 1.168959 1.181630 1.197316 1.211653 1.217099 1.233190 1.241214 1.265822 1.268766 1.295742 1.307369 1.338707 1.373011 1.390720 1.428405 1.432238 1.450629 1.514704 1.541259 22.229413 22.422860 22.481845 22.504032 22.517865 22.553917 22.575407 22.605590 22.608006 22.618437 22.647352 22.665850 22.684612 22.694584 22.707347 22.750750 22.759049 22.766481 22.772646 22.784080 22.790435 22.802928 22.810450 22.842847 15.953125 15.953071 15.952853 15.953110 15.952974 15.952502 15.951714 15.952512 15.952225 15.953116 15.953245 15.955242 15.953502 15.955182 15.954216 15.953897 15.955410 15.954316 15.953263 15.954379 15.953943 15.954521 15.953758 15.952074 1.466565 1.477282 1.502060 1.515730 1.523304 1.550976 1.613218 1.607414 1.641556 1.653243 1.694966 1.654035 1.525549 1.483508 1.501914 1.441516 1.465103 1.528546 1.462273 1.323429 1.314021 1.242731 1.410336 1.222818 1.404489 1.265910 1.304513 1.324723 1.316830 1.386102 1.396622 1.418515 0.882682 1.368779 1.424276 1.374367 0.916587 1.389935 1.391414 1.406478 1.426180 0.972581 0.991788 1.503699 1.467786 1.623356 1.031369 1.551186 1.068833 1.132040 1.142693 1.174273 1.200295 1.244373 1.265340 1.408207 1.411402 1.386045 1.430563 1.456722 1.474951 1.538869 1.584388 1.608666 1.232986 1.711612 1.255183 1.188753 1.166542 1.164364 1.155457 1.239077 1.231717 1.158308 1.144550 1.829751 1.164442 1.272482 1.240531 1.214689 1.948153 1.324372 1.499451 1.576786 1.211015 1.294305 1.301596 1.210417 1.345896 1.171156 1.062517 1.216554 1.339564 1.269912 1.215180 1.576276 1.319227 1.293670 1.324048 1.477648 1.349349 1.921673 1.738412 1.391203 1.480821 1.329619 1.467518 1.619448 1.501771 1.756530 2.032623 1.395404 1.836565 1.868552 1.860326 1.477638 2.119267 1.644349 1.975258 1.437813 1.485437 2.001064 1.740131 1.777177 1.825084 1.914091 1.800541 1.478484 2.066351 1.457163 1.975436 2.114456 1.971771 1.483346 2.419729 2.510208 2.293308 1.522244 1.481850 1.913290 2.282435 1.974725 1.515698 1.528019 2.354580 1.536847 2.240512 2.226290 2.466501 1.556370 2.511230 1.548531 2.288578 2.243323 2.639390 1.585903 2.546554 2.572053 1.570953 2.647550 2.422880 2.616802 2.510131 3.082086 2.465877 1.578253 2.438724 3.494195 2.974440 2.654716 3.019926 2.373106 2.286455 1.942267 2.184611 2.043384 2.295078 2.354243 2.474920 2.390957 2.580356 2.791975 2.674773 2.899131 2.697788 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.17429 0.81363 0.74565 0.51442 0.92112 0.91909 0.77901 -0.07083 0.00344 0.21811 1.17432 0.81372 0.74822 0.48172 0.91697 0.91764 0.77489 -0.15200 -0.17143 0.22095 1.17430 0.81364 0.74608 0.51241 0.91988 0.91943 0.77887 -0.04941 -0.03669 0.21979 1.17433 0.81373 0.74726 0.49551 0.91510 0.91461 0.77585 -0.11924 -0.18705 0.21992 1.17432 0.81374 0.75153 0.44453 0.93207 0.91432 0.77005 -0.19110 -0.39785 0.20545 1.17432 0.81368 0.74692 0.49801 0.91344 0.92103 0.77400 -0.13065 -0.25635 0.21734 1.17434 0.81379 0.75501 0.44100 0.92729 0.91707 0.76912 -0.14335 -0.35888 0.20637 1.17431 0.81381 0.74277 0.61830 0.92523 0.93705 0.76742 0.33332 0.27706 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0.53680 0.94196 0.91525 0.75270 0.14979 -0.03845 0.24623 1.17437 0.81398 0.75204 0.56003 0.91672 0.94060 0.75714 0.08250 0.19533 0.25238 1.17441 0.81408 0.75281 0.54004 0.92151 0.93081 0.75303 0.02710 0.10367 0.24768 1.17441 0.81413 0.75366 0.54132 0.94037 0.91390 0.75300 0.14776 -0.03069 0.24536 0.51901 0.24748 0.51956 0.25757 0.51659 0.23726 0.51574 0.24816 0.51967 0.25659 0.51555 0.24664 0.51583 0.24994 0.51604 0.24008 0.51588 0.24265 0.52001 0.25858 0.51617 0.25656 0.51648 0.24004 0.51609 0.25611 0.51599 0.25404 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 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 -0.017933 0.274991 0.001683 0.249984 0.582944 0.328263 0.498235 -0.845591 0.474853 0.109512 -0.419205 -0.525369 -0.522860 -0.407036 0.441087 -0.488075 -0.526385 -0.470176 -0.467897 -0.331489 -0.245746 -0.445094 -0.265157 -0.253210 0.233511 0.222863 0.246145 0.236100 0.223744 0.237806 0.234230 0.243880 0.241466 0.221411 0.227269 0.243477 0.227798 0.229972 0.00000 1.33556438e-02 2.27441909e-03 -2.38720172e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0339 0.0058 -0.0001 0.0344 -114.4972 -116.0214 -148.3169 0.1235 0.0003 -0.0016 11.7813 10.2571 -22.0384 0.1235 0.0003 -0.0016 -1.6775 -1.5941 0.0266 -1.5171 0.5369 0.0012 -3.0094 -0.6867 0.0069 -0.0143 -8480.3702 -1938.4297 -167.6689 1.7048 -0.0184 2.7307 0.0202 -0.0229 0.0372 -1731.2741 -1861.6344 -443.4531 -0.0323 -0.0070 -1.0725 0 -921.7748423 8.125E-9 1.42E-4 8.7591394,7.6258964,-16.3850358,0.0918183,0.0001907,-0.001193 C01 [X(C24H14)] 0.0133556 0.0022744 -0.0000239 @ 0.000300109 0.000058361 -0.000000175 0.000005839 0.000135721 0.000000308 -0.000307558 0.000039709 0.000000594 -0.000032317 0.000374430 -0.000001311 -0.000287845 -0.000371491 0.000000248 0.000183656 -0.000405655 0.000000447 0.000169361 0.000362086 -0.000000363 -0.000168896 0.000238802 -0.000000065 0.000143589 -0.000383483 -0.000000302 0.000056466 -0.000388896 -0.000000792 -0.000065898 -0.000065489 -0.000000225 0.000114451 0.000116818 -0.000000255 -0.000184861 -0.000142356 0.000000325 0.000035613 -0.000079581 0.000000685 -0.000347430 0.000531873 0.000000063 -0.000183162 0.000130861 0.000000989 0.000237232 -0.000121946 0.000000864 0.000191183 -0.000154698 -0.000000765 0.000162233 0.000186017 -0.000000081 0.000113504 0.000134408 0.000000354 -0.000203945 -0.000021442 0.000000370 0.000033784 -0.000205833 0.000000628 -0.000005622 0.000037685 -0.000000895 -0.000019428 -0.000019456 0.000000519 -0.000057586 -0.000102190 -0.000000950 -0.000082852 0.000046548 0.000000758 0.000002515 -0.000060215 -0.000000367 0.000010010 0.000049143 0.000000302 0.000088003 0.000078881 -0.000000414 0.000002835 -0.000054227 -0.000000395 -0.000020199 0.000058099 -0.000001508 -0.000040393 0.000054989 0.000000074 -0.000047284 -0.000083839 -0.000000065 0.000110289 -0.000051131 0.000001100 0.000057706 0.000002306 0.000000100 0.000042774 0.000086214 0.000000065 0.000032006 -0.000064927 0.000000611 -0.000037881 0.000053904 -0.000000474 288.2567999999998 AuxInfo=1/0/N:24,23,21,22,19,18,20,16,12,17,13,14,11,8,15,9,7,5,10,4,2,6,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3;s5s6;s3;s6;s2;s5;s7s11;s4;s10;s9s12;s14s15;s7;s9;s10;s18s19;s15;s20;s22s23;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000009111 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C24H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2567999999998 0 1 AuxInfo=1/0/N:24,23,21,22,19,18,20,16,12,17,13,14,11,8,15,9,7,5,10,4,2,6,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3;s5s6;s3;s6;s2;s5;s7s11;s4;s10;s9s12;s14s15;s7;s9;s10;s18s19;s15;s20;s22s23;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25645.inp" -scrdir="/scratch/" chk=000009111-Freq.chk nprocshared=8 mem=31GB #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 000009111 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000532 0.000142 0.002733 0.000833 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.253132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1754.3734379819 268 632 268 79 79 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 38 38 38 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 0 288.2567999999998 AuxInfo=1/0/N:24,23,21,22,19,18,20,16,12,17,13,14,11,8,15,9,7,5,10,4,2,6,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3;s5s6;s3;s6;s2;s5;s7s11;s4;s10;s9s12;s14s15;s7;s9;s10;s18s19;s15;s20;s22s23;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.437017 0.000000 1.438999 2.501254 0.000000 2.497696 1.449961 3.821261 0.000000 1.448193 2.494407 2.493958 2.874323 0.000000 2.883031 2.506006 4.321815 1.446721 2.478952 0.000000 2.496032 2.899143 1.441451 4.349014 3.814974 5.211481 0.000000 2.467709 2.853481 3.776776 2.469794 1.407885 1.421712 4.963626 0.000000 2.501711 3.820325 1.444278 4.999230 2.882311 5.188826 2.492865 4.290188 0.000000 4.352776 3.848043 5.791571 2.521546 3.824283 1.469758 6.648941 2.522536 6.623892 0.000000 2.466129 1.445680 2.845616 2.539544 3.797822 3.847733 2.465723 4.298239 4.289866 5.060853 0.000000 2.496259 3.810766 2.858481 4.323828 1.449579 3.808007 4.299803 2.493297 2.464243 5.015173 4.961969 0.000000 2.844408 2.474368 2.473628 3.807814 4.292599 4.980168 1.441695 5.136066 3.797200 6.299355 1.385550 5.151735 0.000000 3.829721 2.526100 5.026958 1.444464 4.318332 2.486589 5.260580 3.781163 6.311088 2.866722 2.984244 5.767909 4.369758 0.000000 5.209812 4.342584 6.620392 2.892625 4.992477 2.513530 7.241597 3.823474 7.637361 1.442257 5.262267 6.295388 6.614901 2.462536 0.000000 2.869830 4.306686 2.490518 5.169510 2.467332 4.946109 3.809169 3.753656 1.449579 6.258797 5.152337 1.380432 4.963919 6.590362 7.459612 0.000000 4.967658 3.795250 6.265699 2.469963 5.161238 2.867719 6.611427 4.289024 7.469153 2.489083 4.366532 6.580819 5.752042 1.382288 1.442725 7.568843 0.000000 3.791627 4.323220 2.474969 5.772986 4.968870 6.596472 1.424199 6.227611 2.853274 8.046564 3.775221 5.140348 2.510965 6.659110 8.665472 4.302684 8.019789 0.000000 3.789318 4.971778 2.470524 6.263439 4.301109 6.573104 2.848124 5.708952 1.418893 8.020509 5.129796 3.765572 4.289414 7.497348 8.987562 2.508267 8.723029 2.449273 0.000000 5.271507 5.051893 6.675727 3.848527 4.396941 2.546741 7.703775 2.989110 7.279244 1.428762 6.360607 5.293106 7.526261 4.294095 2.457163 6.643995 3.778120 9.055697 8.698047 0.000000 4.288122 5.171878 2.849128 6.584483 5.159829 7.170843 2.459630 6.533798 2.462890 8.640579 4.925294 4.927127 3.792706 7.644299 9.437404 3.800301 8.961036 1.408161 1.413920 9.488096 0.000000 6.609334 5.771387 8.030133 4.321446 6.277970 3.823756 8.670449 5.008358 9.003019 2.486652 6.657165 7.501483 8.021402 3.763322 1.428886 8.731043 2.495976 10.094350 10.370909 2.821413 10.856343 0.000000 6.637198 6.299827 8.053850 4.991232 5.799056 3.829830 9.035727 4.391180 8.681366 2.470298 7.530764 6.668672 8.762711 5.130996 2.833539 8.029200 4.276263 10.406540 10.100124 1.402269 10.877179 2.438167 0.000000 7.221996 6.610597 8.660969 5.189568 6.620758 4.339467 9.473133 5.243247 9.467194 2.870106 7.665166 7.668368 8.987574 4.923057 2.460896 8.985953 3.779174 10.883668 10.872949 2.452883 11.510091 1.399432 1.424210 0.000000 3.447149 3.947774 4.638263 3.467574 2.146389 2.186121 5.919401 1.094557 4.896476 2.754663 5.392078 2.685330 6.196381 4.668605 4.186477 4.061001 4.945451 7.112964 6.296851 2.653615 7.269235 5.151047 3.999354 5.087474 0.000000 3.461613 2.202566 3.938596 2.781358 4.689360 4.217865 3.444750 4.956033 5.382780 5.205434 1.093144 5.945859 2.135050 2.653573 5.101337 6.222605 3.973146 4.644191 6.190849 6.592847 5.886662 6.415493 7.630285 7.559794 6.040666 0.000000 3.480367 4.682813 3.954758 4.944976 2.192613 4.133624 5.396140 2.714321 3.462101 5.106069 5.932723 1.096406 6.217628 6.361871 6.489280 2.154249 6.996400 6.212354 4.659385 5.079915 5.908236 7.560617 6.382527 7.525023 2.442225 6.867666 0.000000 3.940903 3.466315 3.463091 4.692569 5.389093 5.957768 2.188975 6.207187 4.676592 7.212410 2.154934 6.219554 1.096498 5.014547 7.383293 5.938907 6.377966 2.738523 4.924965 8.491900 4.140060 8.755895 9.682705 9.806520 7.276242 2.455699 7.294225 0.000000 4.186207 2.757681 5.163281 2.200132 4.966961 3.478518 5.090545 4.664615 6.548532 3.959828 2.641012 6.395803 3.966861 1.093257 3.443682 7.046375 2.134114 6.415770 7.600223 5.386740 7.543113 4.628989 6.189616 5.878562 5.625882 1.947942 7.106768 4.403492 0.000000 3.966107 5.403026 3.475936 6.240658 3.465102 5.922599 4.682589 4.646164 2.194040 7.168699 6.218133 2.155568 5.934499 7.669462 8.427689 1.096393 8.613295 4.929629 2.731934 7.411390 4.140413 9.654160 8.766479 9.810865 4.767368 7.296230 2.493089 6.857944 8.141762 0.000000 5.942844 4.678893 7.178271 3.463750 6.232106 3.964305 7.379433 5.385620 8.439443 3.473944 5.009532 7.660747 6.377250 2.154227 2.188918 8.615086 1.096601 8.758125 9.647891 4.643767 9.786502 2.708157 4.895505 4.103508 6.026378 4.406717 8.092285 6.862165 2.458777 9.670871 0.000000 4.672277 4.959948 3.465502 6.392942 5.942936 7.363908 2.179965 7.137897 3.949516 8.781148 4.122486 6.210811 2.742701 7.100749 9.266889 5.398914 8.481680 1.096243 3.443453 9.874069 2.177465 10.688826 11.193440 11.570533 8.072084 4.802332 7.290277 2.512552 6.696531 6.009669 9.119072 0.000000 4.672531 5.945008 3.462343 7.169815 4.936863 7.331236 3.944524 6.325986 2.174987 8.743471 6.199915 4.107893 5.385803 8.458755 9.800948 2.733535 9.639539 3.441306 1.096405 9.290754 2.180607 11.153672 10.688644 11.557620 6.767308 7.269594 4.818648 6.005461 8.623912 2.498040 10.597908 4.347436 0.000000 5.125145 5.209575 6.447652 4.226163 4.012762 2.791668 7.617550 2.672356 6.843788 2.192256 6.609536 4.649862 7.646612 4.963671 3.457597 6.028744 4.674200 8.899255 8.252764 1.093932 9.172574 3.914940 2.149702 3.433003 1.971911 7.006114 4.259238 8.673143 6.046835 6.688507 5.615512 9.796432 8.739194 0.000000 5.383598 6.241491 3.944603 7.664178 6.227567 8.266280 3.450482 7.611431 3.451034 9.736004 5.899888 5.897039 4.679651 8.690410 10.525476 4.681488 10.020794 2.172288 2.175956 10.574307 1.095478 11.946206 11.965667 12.605559 8.318350 6.808402 6.827555 4.843689 8.536239 4.836225 10.822688 2.506241 2.506387 10.237635 0.000000 7.348729 6.362355 8.736677 4.935483 7.169198 4.690665 9.241023 5.964666 9.801397 3.471533 7.065714 8.451780 8.450120 4.084759 2.178884 9.635611 2.706425 10.661016 11.136466 3.917938 11.519960 1.096599 3.438518 2.171184 6.193033 6.660897 8.576561 9.081669 4.757627 10.593396 2.454708 11.169826 11.969692 5.011530 12.598476 0.000000 7.407664 7.213190 8.790612 5.966869 6.424724 4.710596 9.859680 5.037218 9.285737 3.457868 8.498339 7.114707 9.687031 6.201742 3.929160 8.494152 5.371883 11.198520 10.699981 2.166000 11.571007 3.429894 1.095623 2.186658 4.437366 8.658124 6.669484 10.640058 7.269061 9.130749 5.974047 12.033535 11.204530 2.465921 12.647665 4.344422 0.000000 8.317315 7.687400 9.756297 6.257158 7.700877 5.434837 10.558761 6.314779 10.555140 3.965446 8.706129 8.714634 10.042592 5.894212 3.455526 10.045517 4.664725 11.971690 11.962937 3.442938 12.605423 2.170908 2.189428 1.095371 6.096456 8.545875 8.518588 10.836470 6.795033 10.846888 4.802983 12.646390 12.636734 4.330214 13.700894 2.509774 2.518886 0.000000 C24H14 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 0 288.2567999999998 AuxInfo=1/0/N:24,23,21,22,19,18,20,16,12,17,13,14,11,8,15,9,7,5,10,4,2,6,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3;s5s6;s3;s6;s2;s5;s7s11;s4;s10;s9s12;s14s15;s7;s9;s10;s18s19;s15;s20;s22s23;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6830856 0.1414890 0.1172109 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= 14878 NPrTT= 77574 LenC2= 12780 LenP2D= 41448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.50D-05 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 256 257 257 258 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -921.526805818797 -921.617296754220 -0.090490935424 -921.756713405576 -0.139416651356 -921.742289923429 0.014423482147 -921.773384755922 -0.031094832493 -921.774755488209 -0.001370732287 -921.774828129770 -0.000072641561 -921.774852642479 -0.000024512709 -921.774841170192 0.000011472287 -921.774840287240 0.000000882952 -921.774841762740 -0.000001475500 -921.774841866501 -0.000000103761 -921.774841916964 -0.000000050464 -921.774841919369 -0.000000002404 -921.774841919516 -0.000000000147 -921.774841919615 -0.000000000099 -921.774841919619 -0.000000000004 -921.774841920 17 9.169485140149e+02 -5.647579066693e+03 2.054482272777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645791. IVT= 238290 IEndB= 238290 NGot= 4160749568 MDV= 3510836198 LenX= 3510836198 LenY= 3510763933 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418922. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.86D+03 4.38D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 5.67D+02 4.79D+00. 114 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.76D+00 1.82D-01. 114 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.75D-03 4.42D-03. 98 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.25D-07 3.97D-05. 21 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.18D-11 4.78D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.52D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 577 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 567.025 -3.582 281.089 -0.004 -0.008 94.538 1307.656 -14.902 680.338 -0.018 -0.022 147.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3109.300S 2017-04-16T21:29:39.000+02:00 -9.92243 -9.92220 -9.92200 -9.92119 -9.91955 -9.91947 -9.91912 -9.91893 -9.91854 -9.91828 -9.91000 -9.90999 -9.90996 -9.90973 -9.90953 -9.90940 -9.90922 -9.90869 -9.90864 -9.90856 -9.90831 -9.90825 -9.90809 -9.90724 -0.81712 -0.79855 -0.77270 -0.75888 -0.74195 -0.72257 -0.69889 -0.69135 -0.68020 -0.66671 -0.65409 -0.63801 -0.58398 -0.57688 -0.57202 -0.55636 -0.55244 -0.53970 -0.50924 -0.47936 -0.47460 -0.46634 -0.46136 -0.44779 -0.44089 -0.42722 -0.41494 -0.40357 -0.39215 -0.38765 -0.38128 -0.37880 -0.37447 -0.37111 -0.36273 -0.35521 -0.35276 -0.35226 -0.34077 -0.33698 -0.32826 -0.32211 -0.31020 -0.30602 -0.29777 -0.28950 -0.28676 -0.27715 -0.27172 -0.24991 -0.23800 -0.23157 -0.21381 -0.20172 -0.17541 -0.09374 -0.07051 -0.05818 -0.04046 -0.03035 -0.01951 0.01167 0.03322 0.06249 0.08496 0.08506 0.09393 0.09802 0.10530 0.11232 0.11540 0.12431 0.12702 0.12859 0.13495 0.13656 0.14376 0.15516 0.16132 0.17206 0.17704 0.18592 0.19686 0.20096 0.20554 0.20848 0.21648 0.21842 0.22211 0.23184 0.23341 0.23879 0.24002 0.25143 0.25535 0.26334 0.26629 0.26967 0.27915 0.28001 0.28568 0.28747 0.29824 0.29912 0.30019 0.31424 0.31689 0.31980 0.32217 0.32759 0.33560 0.33826 0.33897 0.34643 0.34835 0.35161 0.35621 0.35825 0.36183 0.36199 0.36881 0.36963 0.37249 0.37662 0.38139 0.38538 0.38922 0.39467 0.39981 0.40008 0.40463 0.40829 0.41205 0.41269 0.41520 0.42795 0.43670 0.43671 0.44199 0.44800 0.46094 0.46704 0.47290 0.49208 0.49332 0.50066 0.50100 0.50434 0.52703 0.52793 0.54239 0.54439 0.55978 0.56541 0.57895 0.58328 0.59985 0.61315 0.61673 0.61992 0.62654 0.63021 0.63912 0.64791 0.66464 0.67014 0.67134 0.67558 0.68173 0.69429 0.70809 0.71305 0.74940 0.77443 0.77817 0.79279 0.83830 0.85095 0.87176 0.88523 0.91974 0.93141 0.93734 0.94863 0.95905 0.96576 0.97452 0.97635 0.98483 0.98980 1.00327 1.00713 1.01208 1.01816 1.03582 1.04765 1.09923 1.10927 1.11983 1.13566 1.14805 1.16896 1.18163 1.19732 1.21165 1.21710 1.23319 1.24121 1.26582 1.26877 1.29574 1.30737 1.33871 1.37301 1.39072 1.42840 1.43224 1.45063 1.51470 1.54126 22.22941 22.42286 22.48184 22.50403 22.51787 22.55392 22.57541 22.60559 22.60801 22.61844 22.64735 22.66585 22.68461 22.69458 22.70735 22.75075 22.75905 22.76648 22.77265 22.78408 22.79044 22.80293 22.81045 22.84285 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 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 -0.017935 0.274989 0.001681 0.249982 0.582949 0.328260 0.498237 -0.845590 0.474855 0.109510 -0.419203 -0.525369 -0.522859 -0.407035 0.441088 -0.488076 -0.526385 -0.470177 -0.467897 -0.331488 -0.245746 -0.445095 -0.265156 -0.253209 0.233512 0.222863 0.246145 0.236100 0.223744 0.237806 0.234230 0.243880 0.241466 0.221411 0.227269 0.243477 0.227798 0.229972 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 -0.017935 0.274989 0.001681 0.249982 0.582949 0.328260 0.498237 -0.612078 0.474855 0.109510 -0.196340 -0.279224 -0.286759 -0.183291 0.441088 -0.250270 -0.292155 -0.226297 -0.226431 -0.110078 -0.018477 -0.201618 -0.037358 -0.023238 0.00000 1.33567682e-02 -2.26995802e-03 2.33621631e-05 5.67025302e+02 -3.58200518e+00 2.81089380e+02 -3.92289067e-03 -7.65806217e-03 9.45381862e+01 -6.2132 -0.0008 -0.0001 0.0007 3.5449 9.2975 40.8824 54.1476 106.9928 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8819 54.1465 106.9927 146.5828 150.1069 195.7292 204.6417 222.3033 252.3555 293.4136 323.6577 332.4896 390.6043 426.8858 431.4497 445.3709 472.5612 485.9846 501.1995 509.6584 510.8323 521.3863 540.6050 560.9108 565.6424 568.7457 580.4546 636.7493 676.8242 677.2331 699.0745 736.6537 743.9201 758.7723 759.5476 769.1400 800.5705 801.0966 824.3025 827.6395 831.8472 866.5249 870.4688 878.7555 888.3254 902.5010 914.9590 945.7051 956.4531 977.6507 979.2959 985.0399 985.5036 991.6215 992.3089 1035.3419 1046.9549 1083.8282 1108.0695 1127.1398 1153.4672 1163.2397 1178.5468 1180.7655 1196.8376 1226.2733 1234.8159 1239.8655 1253.6388 1263.7798 1274.1356 1307.1222 1335.9911 1356.7613 1386.5908 1400.3608 1409.1563 1415.1874 1421.4179 1428.4671 1436.9847 1451.4075 1467.0794 1469.8364 1495.2376 1515.4911 1528.2508 1563.5894 1587.8521 1603.5943 1606.1894 1613.4094 1623.0711 1636.4388 3117.8196 3121.4158 3122.1383 3124.2406 3126.6600 3131.6673 3132.0288 3140.4489 3143.4901 3152.6018 3156.0805 3157.1654 3165.6824 3169.5702 5.3811 4.3692 4.5037 5.2932 4.1413 3.8832 4.0428 4.5557 6.9912 3.6781 5.7286 4.8532 3.3202 4.9781 3.0249 5.5088 7.6269 5.8675 3.7222 3.5300 5.4628 6.4898 3.1474 3.3549 6.1185 2.7312 6.8288 6.6635 3.5976 6.6550 3.2491 2.0752 5.9867 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