Gaussian 09 GINC-KIMIK2035 CBGUSER 000051117 EM64L-G09RevD.01 16-May-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 252.22469999999987 0 1 AuxInfo=1/0/N:21,19,16,15,20,17,13,11,12,10,14,9,18,8,6,7,4,3,5,2,1/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/rA:35C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s2;s4s7;s3;s4;s6s10;s8s11;s5;s6;s8;s7;s14;s15s16;s17s18;s18;s9;s10;s11;s12;s13;s14;s15;s17;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6930.inp" -scrdir="/scratch/" chk=000051117.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051117 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 2 3 4 6 8 5 10 9 11 7 14 12 15 9 17 13 16 22 12 23 13 24 25 26 18 27 19 28 19 30 20 29 20 21 31 32 33 34 35 1.4235 1.4204 1.4117 1.4116 1.4163 1.4383 1.4137 1.3976 1.4015 1.4171 1.4183 1.3944 1.403 1.3987 1.406 1.3976 1.4026 1.0907 1.3972 1.087 1.3934 1.0885 1.0882 1.088 1.3974 1.0875 1.3923 1.088 1.3925 1.088 1.3912 1.0888 1.3858 1.4917 1.0861 1.0863 1.0953 1.0946 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 3 1 1 6 1 1 5 1 1 9 3 3 7 2 2 12 5 5 9 2 2 13 4 4 7 3 3 12 4 4 13 6 6 10 8 8 11 5 5 18 6 6 19 8 8 19 7 7 20 14 14 20 15 15 16 17 17 18 18 18 18 33 33 34 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 21 21 21 3 4 4 6 8 8 5 10 10 9 11 11 7 14 14 12 15 15 9 17 17 13 16 16 7 22 22 12 23 23 13 24 24 10 25 25 11 26 26 18 27 27 19 28 28 19 30 30 20 29 29 20 21 21 16 31 31 18 32 32 33 34 35 34 35 35 121.0027 118.8271 120.1702 120.2073 120.5156 119.2771 119.5078 116.7818 123.7104 119.652 119.944 120.404 119.1327 124.2403 116.627 118.9723 119.845 121.1827 120.0014 120.5708 119.4279 119.2739 119.7385 120.9876 121.5359 119.1516 119.3125 122.3702 121.2275 116.4023 120.9314 120.575 118.4936 120.6657 120.6952 118.6392 120.508 120.7304 118.7617 122.2444 120.5023 117.2532 120.5505 120.6382 118.8113 120.562 120.6472 118.7908 121.1088 120.5011 118.3901 119.9374 120.0063 120.0563 120.0269 119.9909 119.9822 119.5117 119.4044 121.0839 110.7286 110.0824 111.6022 108.9182 107.0713 108.3358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 8 8 1 1 6 6 1 1 10 10 1 1 5 5 1 1 11 11 1 1 9 9 3 3 14 14 3 3 7 7 2 2 15 15 2 2 12 12 5 5 17 17 5 5 9 9 2 2 16 16 2 2 13 13 3 3 23 23 4 4 24 24 5 5 27 27 6 6 28 28 8 8 30 30 7 7 29 29 14 14 21 21 14 14 14 20 20 20 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 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 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 14 14 14 14 12 12 12 12 15 15 15 15 9 9 9 9 17 17 17 17 13 13 13 13 16 16 16 16 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 6 8 6 8 5 10 5 10 9 11 9 11 12 15 12 15 13 16 13 16 7 14 7 14 12 23 12 23 7 22 7 22 13 24 13 24 9 17 9 17 18 27 18 27 10 25 10 25 19 28 19 28 4 22 4 22 20 29 20 29 11 26 11 26 19 30 19 30 6 25 6 25 8 26 8 26 20 21 20 21 16 31 16 31 15 31 15 31 18 32 18 32 17 32 17 32 33 34 35 33 34 35 -0.0048 179.9906 -179.9955 -0.0002 -179.9953 0.0002 -0.0047 179.9908 -179.9951 0.0097 0.0141 -179.9811 0.0047 179.9999 -179.9907 0.0046 -0.0001 -179.9998 179.9953 -0.0045 -0.0046 179.9902 -179.9998 -0.0049 0.0046 179.9996 179.9999 -0.0052 -0.0144 -179.9927 179.9808 0.0025 -0.0193 179.9988 179.9855 0.0036 0.0046 179.9951 -179.9907 -0.0001 -179.9899 0.1142 0.0051 -179.8908 0.0 180.0 -179.9952 0.0048 0.0 179.9938 179.9952 -0.011 0.005 179.9833 -179.9857 -0.0074 -0.0001 179.9803 179.9905 -0.0291 -0.0093 -179.9972 179.9904 0.0026 -0.0002 -179.9967 -180.0 0.0035 -0.0048 179.9952 180.0 0.0 0.0192 -179.9927 -179.9986 -0.0105 -0.0099 179.9914 179.8892 -0.1095 -0.0047 -179.9986 -179.9986 0.0075 0.0048 179.9987 -179.9986 -0.0047 -0.0046 179.9048 -179.9854 -0.076 0.0094 -179.8984 -179.9918 0.1004 -42.1752 78.3193 -161.3479 137.826 -101.6795 18.6533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10620 LenP2D= 35061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.35D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.01501 0.01738 0.01787 0.01832 0.01866 0.01872 0.01921 0.01952 0.01965 0.01978 0.02009 0.02022 0.02030 0.02056 0.02069 0.02081 0.02100 0.02104 0.02111 0.02115 0.02118 0.02125 0.02128 0.02145 0.02150 0.02155 0.02188 0.02281 0.02472 0.06574 0.07296 0.11858 0.15157 0.15825 0.15947 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16023 0.16085 0.16164 0.16341 0.21829 0.22187 0.22403 0.22666 0.22911 0.23423 0.23609 0.24004 0.24436 0.24508 0.24953 0.24981 0.25107 0.26382 0.31570 0.33626 0.33995 0.34482 0.34597 0.34722 0.34869 0.34970 0.35009 0.35039 0.35048 0.35094 0.35184 0.35263 0.35266 0.35450 0.35977 0.37412 0.38898 0.39638 0.39836 0.40483 0.41274 0.41720 0.42473 0.43412 0.44426 0.44687 0.44809 0.45118 0.45224 0.45437 0.45622 0.45859 0.46076 0.46185 0.46648 0.47650 0.51939 RFO step: Lambda=-5.52245331D-08. 1 2 0.00057992 0.00000054 0.00000076 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.72259 2.71467 2.74926 2.72450 2.72968 2.74865 2.72782 2.65252 2.74186 2.73949 2.70946 2.72230 2.69397 2.69484 2.71357 2.74192 2.67896 2.07360 2.62003 2.06663 2.60619 2.07192 2.07188 2.07176 2.64792 2.06888 2.65846 2.07160 2.67435 2.07181 2.62993 2.07230 2.71505 2.86791 2.07009 2.07276 2.08487 2.09160 2.09132 2.10361 2.08028 2.09929 2.09703 2.10271 2.08345 2.08888 2.05845 2.13586 2.08347 2.07719 2.12252 2.07522 2.14903 2.05894 2.06513 2.08603 2.13202 2.09587 2.07821 2.10911 2.07500 2.08329 2.12490 2.12365 2.08487 2.07466 2.12607 2.08616 2.07096 2.11853 2.06125 2.10341 2.11608 2.06996 2.09715 2.11267 2.06517 2.10535 2.13712 2.08635 2.05972 2.10406 2.07944 2.09968 2.10879 2.07995 2.09444 2.11417 2.06836 2.10066 2.07173 2.12236 2.08910 2.10075 2.09279 2.08965 2.10620 2.09830 2.07868 1.94942 1.94072 1.94091 1.88128 1.88177 1.86621 -0.00004 -3.14157 3.14127 -0.00026 3.14126 -0.00001 -0.00005 -3.14132 -3.14087 0.00042 0.00044 -3.14145 0.00009 -3.14154 -3.14156 -0.00001 -0.00007 3.14152 3.14158 -0.00002 -0.00049 3.14123 3.14076 -0.00070 0.00000 3.14140 -3.14126 0.00014 -0.00028 3.14102 -3.14157 -0.00027 -0.00026 3.14145 3.14103 -0.00045 0.00066 -3.14099 -3.14106 0.00048 3.14090 -0.00087 -0.00056 3.14085 -0.00010 3.14151 3.14154 -0.00004 0.00003 -3.14144 3.14158 0.00011 -0.00027 -3.14157 3.14137 0.00007 -0.00013 3.14141 3.14142 -0.00024 0.00024 -3.14142 -3.14135 0.00018 0.00002 -3.14158 -3.14158 0.00000 0.00005 -3.14155 -3.14135 0.00023 -0.00007 3.14159 3.14140 -0.00013 0.00026 -3.14110 -3.14115 0.00067 -0.00002 -3.14159 3.14145 -0.00012 -0.00001 3.14156 -3.14159 -0.00002 -0.00019 3.14151 3.14147 -0.00002 0.00013 -3.14157 3.14149 -0.00021 -0.00391 2.09850 -2.10707 3.13792 -1.04286 1.03475 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00003 0.00000 -0.00005 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00005 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00009 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00007 0.00001 0.00002 0.00008 0.00001 -0.00009 0.00002 0.00006 -0.00011 -0.00002 -0.00001 -0.00001 -0.00010 0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00011 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00017 0.00000 0.00000 0.00001 0.00004 -0.00017 0.00009 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00006 0.00004 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00005 0.00006 -0.00004 0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00004 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0.00006 -0.00018 0.00020 -0.00005 0.00012 0.00036 0.00036 0.00060 0.00169 0.00198 0.00226 0.00145 0.00173 0.00201 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00005 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00007 -0.00004 0.00000 0.00002 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00008 -0.00007 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00007 -0.00006 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00011 0.00010 -0.00003 -0.00006 0.00002 0.00010 0.00009 -0.00011 -0.00004 -0.00006 0.00009 0.00008 0.00004 -0.00004 -0.00009 -0.00017 -0.00007 -0.00010 0.00006 0.00003 0.00002 0.00003 0.00004 0.00005 0.00003 -0.00003 0.00002 -0.00004 0.00011 0.00001 0.00020 0.00010 0.00015 0.00013 0.00006 0.00004 -0.00005 0.00006 -0.00002 0.00009 0.00001 0.00009 -0.00002 0.00006 -0.00010 0.00003 -0.00001 0.00012 0.00006 0.00002 -0.00004 -0.00007 0.00009 -0.00003 0.00007 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00003 -0.00006 -0.00017 -0.00011 0.00007 0.00002 0.00020 -0.00012 -0.00010 -0.00006 -0.00003 -0.00001 0.00003 -0.00007 -0.00003 -0.00017 -0.00006 -0.00015 -0.00004 0.00010 0.00007 0.00002 0.00000 -0.00005 -0.00020 -0.00002 -0.00017 -0.00005 0.00003 -0.00004 0.00004 0.00005 -0.00003 0.00002 -0.00007 0.00002 0.00031 -0.00016 0.00013 0.00006 -0.00023 0.00021 -0.00008 -0.00001 0.00005 -0.00012 -0.00016 -0.00010 -0.00027 -0.00005 -0.00010 0.00010 0.00000 0.00001 0.00010 0.00001 -0.00013 0.00003 0.00009 -0.00012 -0.00003 0.00000 0.00001 -0.00015 0.00002 -0.00007 0.00002 -0.00001 -0.00002 -0.00006 0.00001 0.00001 0.00001 0.00011 -0.00002 -0.00005 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00025 -0.00004 0.00000 0.00003 0.00002 -0.00013 0.00010 0.00002 0.00002 -0.00004 0.00001 0.00004 -0.00005 0.00004 -0.00001 -0.00004 0.00003 -0.00009 0.00006 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00005 0.00008 -0.00006 0.00005 0.00001 0.00004 0.00002 -0.00006 -0.00001 -0.00003 0.00004 0.00005 -0.00009 0.00004 0.00000 -0.00005 0.00005 0.00003 -0.00007 0.00004 0.00000 0.00008 -0.00008 0.00001 -0.00008 0.00007 -0.00001 -0.00005 0.00005 0.00003 0.00007 -0.00010 -0.00002 -0.00008 0.00010 -0.00001 0.00001 0.00000 0.00003 -0.00016 0.00013 -0.00015 0.00019 -0.00018 0.00025 -0.00018 0.00008 0.00001 -0.00001 0.00017 0.00014 0.00012 -0.00005 -0.00004 -0.00021 -0.00025 -0.00024 -0.00010 -0.00008 -0.00003 -0.00004 0.00000 -0.00001 0.00007 0.00003 0.00004 0.00000 0.00021 0.00006 0.00039 0.00024 0.00010 0.00013 -0.00008 -0.00005 0.00005 0.00014 0.00003 0.00012 0.00012 0.00020 0.00014 0.00022 -0.00026 -0.00010 -0.00011 0.00004 0.00038 0.00036 0.00022 0.00021 0.00008 -0.00003 0.00009 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00013 0.00004 -0.00003 -0.00012 -0.00019 -0.00014 -0.00003 0.00001 -0.00019 -0.00018 -0.00015 -0.00014 0.00000 0.00003 -0.00004 -0.00001 -0.00012 0.00000 -0.00015 -0.00003 0.00010 0.00008 0.00002 0.00000 -0.00034 -0.00073 -0.00033 -0.00072 -0.00003 0.00003 -0.00004 0.00003 0.00002 -0.00005 -0.00001 -0.00008 0.00008 0.00013 0.00003 0.00008 0.00018 0.00013 0.00057 0.00051 0.00168 0.00203 0.00214 0.00128 0.00163 0.00174 2.72254 2.71457 2.74936 2.72450 2.72969 2.74875 2.72784 2.65239 2.74188 2.73958 2.70934 2.72227 2.69396 2.69485 2.71342 2.74195 2.67888 2.07361 2.62002 2.06661 2.60612 2.07193 2.07189 2.07177 2.64803 2.06886 2.65840 2.07161 2.67434 2.07181 2.62997 2.07231 2.71480 2.86786 2.07009 2.07279 2.08489 2.09146 2.09142 2.10363 2.08030 2.09925 2.09704 2.10275 2.08339 2.08892 2.05845 2.13582 2.08350 2.07710 2.12258 2.07517 2.14907 2.05895 2.06511 2.08604 2.13203 2.09584 2.07816 2.10919 2.07494 2.08334 2.12491 2.12369 2.08489 2.07460 2.12606 2.08613 2.07100 2.11858 2.06116 2.10345 2.11608 2.06990 2.09720 2.11270 2.06510 2.10539 2.13712 2.08643 2.05963 2.10407 2.07936 2.09975 2.10878 2.07991 2.09449 2.11420 2.06843 2.10056 2.07171 2.12228 2.08920 2.10074 2.09280 2.08965 2.10624 2.09814 2.07881 1.94927 1.94091 1.94073 1.88153 1.88158 1.86630 -0.00002 -3.14159 3.14145 -0.00012 3.14138 -0.00006 -0.00008 -3.14152 -3.14113 0.00019 0.00034 -3.14153 0.00006 -3.14159 -3.14156 -0.00002 0.00000 3.14154 -3.14156 -0.00002 -0.00028 3.14129 3.14115 -0.00046 0.00010 3.14153 -3.14133 0.00009 -0.00023 3.14116 -3.14154 -0.00015 -0.00015 -3.14154 3.14116 -0.00023 0.00040 -3.14109 -3.14117 0.00053 3.14128 -0.00051 -0.00034 3.14106 -0.00002 3.14147 -3.14155 -0.00006 0.00006 -3.14141 -3.14159 0.00013 -0.00014 -3.14153 3.14134 -0.00005 -0.00032 3.14126 3.14138 -0.00022 0.00005 3.14159 -3.14150 0.00004 0.00002 -3.14155 3.14157 0.00000 -0.00007 -3.14155 -3.14150 0.00020 0.00003 -3.14151 3.14142 -0.00013 -0.00008 3.14135 -3.14148 -0.00005 -0.00005 -3.14156 3.14141 -0.00009 0.00001 3.14151 3.14158 -0.00010 -0.00011 -3.14154 3.14150 0.00006 0.00031 -3.14144 -3.14113 0.00031 -0.00223 2.10053 -2.10494 3.13920 -1.04123 1.03650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000012 0.003450 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.959792e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 2 3 4 6 8 5 10 9 11 7 14 12 15 9 17 13 16 22 12 23 13 24 25 26 18 27 19 28 19 30 20 29 20 21 31 32 33 34 35 1.4407 1.4365 1.4548 1.4417 1.4445 1.4545 1.4435 1.4037 1.4509 1.4497 1.4338 1.4406 1.4256 1.426 1.436 1.451 1.4176 1.0973 1.3865 1.0936 1.3791 1.0964 1.0964 1.0963 1.4012 1.0948 1.4068 1.0962 1.4152 1.0964 1.3917 1.0966 1.4367 1.5176 1.0954 1.0969 1.1033 1.1068 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 3 1 1 6 1 1 5 1 1 9 3 3 7 2 2 12 5 5 9 2 2 13 4 4 7 3 3 12 4 4 13 6 6 10 8 8 11 5 5 18 6 6 19 8 8 19 7 7 20 14 14 20 15 15 16 17 17 18 18 18 18 33 33 34 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 21 21 21 3 4 4 6 8 8 5 10 10 9 11 11 7 14 14 12 15 15 9 17 17 13 16 16 7 22 22 12 23 23 13 24 24 10 25 25 11 26 26 18 27 27 19 28 28 19 30 30 20 29 29 20 21 21 16 31 31 18 32 32 33 34 35 34 35 35 120.5282 119.1912 120.2806 120.1509 120.4765 119.3726 119.6837 117.9406 122.3756 119.3741 119.0142 121.6117 118.9011 123.1302 117.9688 118.3231 119.5209 122.156 120.0844 119.0724 120.8432 118.8886 119.3639 121.7475 121.676 119.4545 118.8695 121.8146 119.5281 118.6574 121.3827 118.1008 120.5164 121.2426 118.5997 120.1577 121.0469 118.3256 120.6276 122.4481 119.5389 118.013 120.5538 119.1431 120.3031 120.8248 119.1726 120.0026 121.1329 118.5081 120.359 118.7014 121.602 119.6966 120.364 119.9079 119.7281 120.6765 120.2237 119.0998 111.6934 111.195 111.206 107.7895 107.8174 106.926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 8 8 1 1 6 6 1 1 10 10 1 1 5 5 1 1 11 11 1 1 9 9 3 3 14 14 3 3 7 7 2 2 15 15 2 2 12 12 5 5 17 17 5 5 9 9 2 2 16 16 2 2 13 13 3 3 23 23 4 4 24 24 5 5 27 27 6 6 28 28 8 8 30 30 7 7 29 29 14 14 21 21 14 14 14 20 20 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 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 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 14 14 14 14 12 12 12 12 15 15 15 15 9 9 9 9 17 17 17 17 13 13 13 13 16 16 16 16 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 6 8 6 8 5 10 5 10 9 11 9 11 12 15 12 15 13 16 13 16 7 14 7 14 12 23 12 23 7 22 7 22 13 24 13 24 9 17 9 17 18 27 18 27 10 25 10 25 19 28 19 28 4 22 4 22 20 29 20 29 11 26 11 26 19 30 19 30 6 25 6 25 8 26 8 26 20 21 20 21 16 31 16 31 15 31 15 31 18 32 18 32 17 32 17 32 33 34 35 33 34 -0.0022 -179.9988 179.9817 -0.0149 179.981 -0.0006 -0.0027 -179.9843 -179.9588 0.0242 0.0251 -179.9919 0.0051 -179.9972 -179.9983 -0.0006 -0.0038 179.9957 -180.0005 -0.0009 -0.0283 179.9791 179.9524 -0.0402 0.0002 179.9891 -179.9808 0.0081 -0.016 179.9671 -179.9985 -0.0155 -0.0151 -180.0081 179.9676 -0.0255 0.0377 -179.9652 -179.9694 0.0277 179.9605 -0.05 -0.0321 179.9574 -0.0055 179.9951 -180.0031 -0.0025 0.0016 -179.9915 -180.0008 0.0061 -0.0156 -179.9988 179.9873 0.0041 -0.0072 179.9893 179.9899 -0.0136 0.0136 180.01 -179.986 0.0104 0.0014 -179.9993 180.001 0.0002 0.0028 -179.9978 -179.9861 0.0133 -0.004 -180.0004 179.9889 -0.0074 0.0147 180.028 -179.9749 0.0384 -0.0011 -179.9998 179.9919 -0.0068 -0.0004 179.9983 180.0003 -0.001 -0.0108 -180.0047 179.9928 -0.0011 0.0073 -179.9987 -180.0057 -0.0118 -0.224 120.2353 -120.7265 179.7895 -59.7513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0 0 0 0 0 0 252.22469999999987 AuxInfo=1/0/N:21,19,16,15,20,17,13,11,12,10,14,9,18,8,6,7,4,3,5,2,1/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/rA:35C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s2;s4s7;s3;s4;s6s10;s8s11;s5;s6;s8;s7;s14;s15s16;s17s18;s18;s9;s10;s11;s12;s13;s14;s15;s17;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.440734 0.000000 1.436539 2.498397 0.000000 1.454847 2.497376 2.507564 0.000000 2.499751 3.823324 1.454524 2.890432 0.000000 2.498195 1.441744 2.894614 3.820549 4.349074 0.000000 2.866620 4.307120 2.501072 2.471045 1.449677 5.198582 0.000000 2.504652 1.444487 3.819643 2.883031 5.004310 2.491611 5.175944 0.000000 2.467825 3.775583 2.867760 1.403652 2.491536 4.965765 1.426046 4.286668 0.000000 2.467911 2.844945 1.443503 3.809392 2.539269 2.463616 3.842543 4.289373 4.310207 0.000000 2.503884 2.861289 3.822086 1.450928 4.341175 4.302829 3.805843 2.464015 2.492074 4.971153 0.000000 2.848956 2.474811 2.473073 4.303765 3.809641 1.440581 4.973816 3.796747 5.145971 1.386460 5.159501 0.000000 2.876320 2.493377 4.312802 2.468052 5.181658 3.810800 4.939054 1.450964 3.750752 5.157299 1.379135 4.968058 0.000000 3.833538 5.037241 2.539878 4.322625 1.433784 5.278847 2.471217 6.319300 3.781481 3.011154 5.773552 4.397494 6.597278 0.000000 3.795562 2.477177 4.320103 4.974441 5.774484 1.425586 6.584779 2.852749 6.229682 3.773628 5.142438 2.508706 4.303606 6.679674 0.000000 3.791487 2.470732 4.969123 4.300619 6.266544 2.846868 6.558974 1.417643 5.704227 5.127723 3.762402 4.287135 2.505922 7.507720 2.448395 0.000000 4.302570 5.743073 3.810200 3.781336 2.487282 6.603009 1.435958 6.577410 2.489036 5.025704 4.980884 6.262019 6.219290 2.819883 8.001641 7.972667 0.000000 4.984279 6.289432 3.827029 5.171991 2.484953 6.646136 2.867143 7.488402 4.293185 4.412355 6.591497 5.798648 7.583020 1.401217 8.056999 8.745354 2.457909 0.000000 4.292184 2.851458 5.169279 5.163374 6.587247 2.459747 7.158482 2.463448 6.533259 4.923329 4.927463 3.789892 3.800631 7.660888 1.406794 1.415204 8.594408 8.992294 0.000000 5.158566 6.573846 4.315028 4.933494 2.860923 7.208805 2.462776 7.583782 3.764013 5.251485 6.236065 6.600800 7.401220 2.441574 8.633751 8.935840 1.391699 1.436743 9.396380 0.000000 6.359259 7.585777 5.087977 6.663178 3.880502 7.758256 4.384586 8.856801 5.810584 5.369825 8.093148 6.728514 9.045214 2.548584 9.129028 10.056301 3.837770 1.517630 10.175882 2.554964 0.000000 3.464360 4.659681 3.965038 2.165425 3.479021 5.939706 2.179151 4.923011 1.097300 5.407477 2.718224 6.216494 4.092099 4.648860 7.136515 6.322367 2.705744 4.916223 7.295430 4.093242 6.406539 0.000000 3.461714 3.938461 2.199033 4.699401 2.775185 3.444904 4.212594 5.382822 4.967267 1.093613 5.954397 2.138355 6.227430 2.682703 4.645104 6.190079 5.173746 4.023386 5.886631 5.103807 4.716274 6.049871 0.000000 3.487120 3.957546 4.695075 2.192245 4.963960 5.399169 4.135539 3.462761 2.712720 5.942401 1.096413 6.225603 2.154015 6.364225 6.214458 4.656840 5.079374 7.000419 5.908774 6.426517 8.517971 2.476131 6.876634 0.000000 3.945345 3.464141 3.465469 5.400142 4.694252 2.188485 5.953042 4.675230 6.217859 2.156778 6.226511 1.096392 5.941839 5.047268 2.735075 4.921542 7.178391 6.431342 4.135470 7.379388 7.176356 7.295996 2.461760 7.301459 0.000000 3.972491 3.477860 5.409014 3.466250 6.253860 4.682327 5.918015 2.194714 4.644382 6.221971 2.155115 5.936511 1.096326 7.676258 4.927667 2.727701 7.133275 8.626505 4.137831 8.368576 10.102262 4.801640 7.300163 2.494407 6.858182 0.000000 4.206259 5.192636 2.781206 4.986350 2.191374 5.128888 3.467901 6.576288 4.675221 2.683788 6.417383 4.013262 7.071548 1.094806 6.457243 7.631631 3.914473 2.145465 7.580984 3.427328 2.730217 5.618702 1.993427 7.123776 4.454970 8.166795 0.000000 4.675433 3.467165 4.955425 5.948783 6.392324 2.180867 7.352104 3.948994 7.140630 4.119447 6.213069 2.738738 5.399839 7.123533 1.096245 3.443183 8.736814 8.522789 2.176493 9.241815 9.462883 8.094148 4.802228 7.292522 2.506769 6.007607 6.739900 0.000000 4.923687 6.338152 4.681544 4.103618 3.474422 7.344908 2.183504 6.983645 2.703076 5.984563 5.071992 7.154525 6.403986 3.916484 8.705571 8.400058 1.096615 3.455088 9.163130 2.163812 4.717808 2.454975 6.217003 4.930897 8.118264 7.208320 5.011088 9.512888 0.000000 4.674723 3.462518 5.943040 4.934854 7.173894 3.943216 7.317580 2.174145 6.319756 6.198064 4.102776 5.383479 2.729564 8.467490 3.439904 1.096354 8.696532 9.658777 2.180935 9.745023 11.011974 6.793697 7.268896 4.814083 6.001677 2.491489 8.653889 4.346672 9.019152 0.000000 5.387625 3.946896 6.238835 6.230525 7.666799 3.451119 8.253876 3.451293 7.610369 5.897978 5.896170 4.676827 4.680626 8.708150 2.171598 2.177227 9.689789 10.053500 1.095444 10.485316 11.206091 8.344674 6.808688 6.826710 4.838852 4.831892 8.575760 2.506129 10.251868 2.506639 0.000000 6.228044 7.651925 5.411886 5.904896 3.957737 8.305597 3.457580 8.623501 4.649563 6.323993 7.141577 7.682813 8.361582 3.430890 9.730464 9.990488 2.162575 2.190926 10.482416 1.096858 2.745714 4.791495 6.113419 7.220673 8.436694 9.291999 4.324237 10.335137 2.498080 10.773511 11.572929 0.000000 6.449014 7.540700 5.072772 6.981417 4.097715 7.505976 4.912397 8.892412 6.316450 5.049937 8.431703 6.337581 9.254160 2.665025 8.815013 9.995490 4.637517 2.181334 9.960961 3.481694 1.103268 7.041787 4.225726 8.975533 6.631988 10.337060 2.381845 9.027920 5.606582 11.002219 10.947856 3.820118 0.000000 6.989632 8.236546 5.763826 7.212218 4.527057 8.444205 4.888747 9.477591 6.288599 6.085107 8.616443 7.434830 9.610445 3.280687 9.814107 10.693894 4.186752 2.177812 10.842892 2.870464 1.106825 6.798798 5.444869 8.982149 7.881583 10.650628 3.501600 10.155635 4.949281 11.632429 11.875477 2.796569 1.785614 0.000000 6.992680 8.240515 5.767539 7.213645 4.529386 8.449465 4.888936 9.481033 6.288717 6.090560 8.617621 7.440770 9.612604 3.283469 9.819785 10.698020 4.184732 2.177837 10.848016 2.867431 1.106676 6.797829 5.451087 8.982321 7.888297 10.652552 3.505880 10.161972 4.946174 11.636217 11.880892 2.790916 1.785812 1.778488 0.000000 0.7565572 0.2062974 0.1622629 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= 231 231 231 231 232 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10576 LenP2D= 34805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.44D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 231 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -807.302770012994 -807.404353627143 -0.101583614148 -807.569871800356 -0.165518173213 -807.555684641685 0.014187158671 -807.577492669781 -0.021808028097 -807.578838360192 -0.001345690411 -807.578970668231 -0.000132308039 -807.578985812620 -0.000015144389 -807.578987982460 -0.000002169841 -807.578863858553 0.000124123907 -807.578864123726 -0.000000265173 -807.578864094646 0.000000029080 -807.578864250030 -0.000000155384 -807.578864259006 -0.000000008976 -807.578864259662 -0.000000000657 -807.578864259835 -0.000000000173 -807.578864259866 -0.000000000031 -807.578864259856 0.000000000010 -807.578864260 18 8.047680935838e+02 -4.825963454238e+03 1.738133494186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93843806e-01 9.59566358e-02 -1.55803375e-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 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 0.005445286 0.014910185 0.000029892 -0.009541345 -0.002250657 0.000005659 0.000185452 -0.002422877 0.000065309 -0.026916936 -0.012255926 -0.000015773 -0.004669565 0.017394007 -0.000607952 0.014210848 0.001726632 -0.000002914 0.000903466 -0.012816278 0.000094890 0.015617001 0.011173528 -0.000012356 0.010621415 -0.011779751 0.000135112 0.010363054 0.022915844 -0.000019425 0.040572882 -0.017571298 -0.000047434 -0.037054547 0.014505542 -0.000008298 -0.025645551 -0.039089457 0.000027175 0.001328551 0.005080498 -0.000047961 0.014127255 0.008210033 -0.000008947 0.009303258 -0.005500803 -0.000005346 -0.022320506 -0.004625586 -0.000528427 0.006233741 0.026494576 0.001930549 0.007942564 0.007222336 0.000009176 0.001691804 -0.033166924 -0.000356906 -0.005816883 0.004862249 0.002995015 -0.000944586 -0.003984809 -0.000002426 -0.006329276 0.001633884 0.000005382 -0.004052642 -0.004174405 0.000004738 0.003103194 0.004377828 0.000005583 0.005604122 -0.001842324 0.000002643 0.002491614 0.005380793 0.000398597 -0.001562669 0.006120171 0.000003452 0.002748761 -0.005727893 0.000109595 0.001736901 -0.006212366 0.000002362 0.006099341 0.001829813 -0.000002244 -0.006658633 -0.000508621 0.000284094 0.000094266 0.006925890 0.001310893 -0.003543685 0.005411965 -0.005731264 -0.005367951 -0.002245799 -0.000022446 0.040572882 0.010875270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.597548928661 -807.597560991849 -0.000012063188 -807.597560963566 0.000000028283 -807.597561008620 -0.000000045054 -807.597561013477 -0.000000004857 -807.597561014325 -0.000000000848 -807.597561014364 -0.000000000039 -807.597561014409 -0.000000000045 -807.597561014381 0.000000000029 -807.597561014 9 8.033473608262e+02 -4.780378421849e+03 1.716168214412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 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 -9.919015 -9.918595 -9.917865 -9.917333 -9.916915 -9.916418 -9.916379 -9.916166 -9.915687 -9.907432 -9.907246 -9.907206 -9.906776 -9.906738 -9.906309 -9.905882 -9.905833 -9.905122 -9.904886 -9.902636 -9.894339 -0.813189 -0.788133 -0.758898 -0.753191 -0.720891 -0.701428 -0.686826 -0.677687 -0.659021 -0.646723 -0.616716 -0.577720 -0.567528 -0.560161 -0.548160 -0.536115 -0.501415 -0.468577 -0.467380 -0.460784 -0.449721 -0.426271 -0.420004 -0.413002 -0.394370 -0.388123 -0.378203 -0.376856 -0.374916 -0.367559 -0.361507 -0.354947 -0.350359 -0.348236 -0.335254 -0.335051 -0.328885 -0.314162 -0.307114 -0.300327 -0.295630 -0.286911 -0.276857 -0.259765 -0.247237 -0.229165 -0.221947 -0.204762 -0.171574 -0.090437 -0.061982 -0.041526 -0.034910 -0.012319 0.005158 0.053407 0.066492 0.087856 0.094472 0.099967 0.106241 0.115188 0.117734 0.120022 0.121751 0.129213 0.136160 0.144570 0.150540 0.159307 0.166486 0.172978 0.174379 0.177861 0.178136 0.202470 0.206795 0.208979 0.215943 0.226690 0.230000 0.240798 0.244453 0.244984 0.252762 0.254136 0.258837 0.270264 0.272012 0.277997 0.279483 0.286141 0.293351 0.303623 0.304197 0.307592 0.317883 0.321383 0.327284 0.336517 0.337715 0.345754 0.347428 0.350314 0.355747 0.358541 0.361265 0.364018 0.369613 0.371840 0.380951 0.385009 0.386834 0.388230 0.395914 0.396549 0.407790 0.410614 0.417627 0.418506 0.423773 0.430237 0.434952 0.443482 0.451062 0.461884 0.479364 0.487688 0.490325 0.498374 0.503829 0.505224 0.517390 0.526857 0.531378 0.555657 0.559120 0.560634 0.585351 0.604336 0.607187 0.623307 0.627517 0.634470 0.642514 0.647660 0.658199 0.668145 0.681708 0.696549 0.712118 0.713874 0.742280 0.769156 0.777377 0.801759 0.817604 0.850502 0.871159 0.890799 0.902358 0.920731 0.945864 0.948430 0.967281 0.977309 0.980959 0.993716 0.996116 1.011068 1.021835 1.022892 1.041270 1.064681 1.065451 1.084899 1.099353 1.116716 1.134894 1.169001 1.178371 1.195016 1.207983 1.214974 1.246189 1.261085 1.274867 1.277995 1.291986 1.310432 1.367706 1.402278 1.413942 1.434445 1.458101 1.506549 22.242053 22.446142 22.497823 22.518822 22.544438 22.580141 22.604952 22.615752 22.626772 22.650319 22.663486 22.694077 22.721422 22.726902 22.763609 22.767207 22.771182 22.788320 22.801588 22.804855 22.834035 15.953338 15.952913 15.955778 15.952007 15.953062 15.951916 15.952942 15.952785 15.952814 15.955293 15.953255 15.953483 15.954371 15.953979 15.953638 15.954261 15.954449 15.952536 15.954570 15.953190 15.955916 1.467087 1.482732 1.509110 1.515875 1.533532 1.600564 1.574109 1.640672 1.642986 1.602854 1.575682 1.506627 1.461392 1.533772 1.429027 1.468834 1.509983 1.187804 1.333837 1.326333 1.428643 1.216383 1.268005 1.357648 1.314175 1.304338 1.386219 0.902311 1.429947 0.902355 1.400396 1.303175 1.314385 1.373394 0.950905 1.359077 1.365120 1.499507 0.992914 1.438327 1.017968 1.618807 1.536301 1.097447 1.112876 1.171677 1.181942 1.230488 1.269638 1.408387 1.402580 1.399182 1.464936 1.469351 1.529479 1.568417 1.629162 1.181863 1.051733 1.160832 1.146686 1.196747 1.749712 1.163136 1.181964 1.217786 1.177679 1.176302 1.172033 1.112086 1.224232 1.853759 1.209786 0.942848 1.224890 1.481333 1.384219 1.130045 1.330103 1.090605 1.317531 1.222809 1.148669 1.430877 1.346247 1.400723 1.312641 1.457349 1.430530 1.505929 1.460050 1.285097 1.769213 1.648843 1.345992 1.611196 1.476101 1.426692 1.692577 1.408141 1.874171 2.059966 1.443018 1.904423 1.951167 1.901166 1.714022 1.413710 1.956912 1.539132 1.750011 1.981993 1.744162 1.626515 1.458606 2.101623 2.030383 2.395814 1.449574 2.277396 2.389882 2.135858 1.520324 1.481199 2.355463 2.263706 1.538458 2.238745 1.489888 2.086112 2.295929 1.544738 2.428113 2.245338 1.546793 2.578945 2.232615 1.564839 2.422547 2.536317 1.581788 2.652385 2.799248 2.777547 2.664847 2.224849 2.918020 1.580326 3.529175 3.251511 2.533523 2.267428 2.533638 1.926535 2.059528 2.233735 2.208458 2.252153 2.549230 2.503589 2.593520 2.657541 2.817005 2.828456 2.930543 2.848786 2.896613 3.020993 2.856465 2.831832 2.868311 2.904143 2.864346 2.833097 2.533249 2.772408 2.733684 2.954517 2.837990 2.808576 2.754855 2.796403 2.979389 2.930589 2.900329 3.022940 3.064480 2.753218 2.897093 3.078105 2.864567 2.934807 2.868791 2.874695 2.884430 2.880658 57.413557 57.409358 57.407691 57.404012 57.408700 57.405074 57.405634 57.407737 57.397921 57.405445 57.414996 57.405406 57.407084 57.404278 57.396494 57.399519 57.397712 57.389747 57.391957 57.387655 57.381324 8.033473608262D+02 PT5276.800S 2017-05-16T06:26:23.000+02:00 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 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 -0.003444 -0.016508 0.333819 0.544991 0.168464 0.530973 0.514050 0.505505 -0.836328 -0.473886 -0.535328 -0.540155 -0.520125 -0.537414 -0.477551 -0.473959 -0.476042 0.494256 -0.251534 -0.473600 -0.826165 0.250526 0.228356 0.246785 0.240678 0.243273 0.232786 0.245771 0.247151 0.245103 0.232724 0.244536 0.229190 0.238746 0.224357 0.00000 -9.91642 -9.91638 -9.91617 -9.91569 -9.90743 -9.90725 -9.90721 -9.90678 -9.90674 -9.90631 -9.90588 -9.90583 -9.90512 -9.90489 -9.90264 -9.89434 -0.81319 -0.78813 -0.75890 -0.75319 -0.72089 -0.70143 -0.68683 -0.67769 -0.65902 -0.64672 -0.61672 -0.57772 -0.56753 -0.56016 -0.54816 -0.53611 -0.50141 -0.46858 -0.46738 -0.46078 -0.44972 -0.42627 -0.42000 -0.41300 -0.39437 -0.38812 -0.37820 -0.37686 -0.37492 -0.36756 -0.36151 -0.35495 -0.35036 -0.34824 -0.33525 -0.33505 -0.32889 -0.31416 -0.30711 -0.30033 -0.29563 -0.28691 -0.27686 -0.25976 -0.24724 -0.22917 -0.22195 -0.20476 -0.17157 -0.09044 -0.06198 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0.0890691 -0.0009292 @ 0.000010981 0.000055554 -0.000006869 -0.000027292 -0.000015966 -0.000002003 0.000052504 -0.000030994 -0.000004403 -0.000083367 -0.000048104 0.000005159 -0.000062107 0.000054851 -0.000003194 0.000003764 0.000007683 0.000001295 -0.000061115 -0.000053347 0.000017509 0.000043474 0.000014191 0.000004572 0.000054402 0.000030190 -0.000003164 0.000009411 0.000008901 0.000004431 0.000040359 0.000013692 0.000007788 0.000002777 -0.000017848 -0.000010338 -0.000046600 -0.000018983 -0.000000232 0.000077412 -0.000004553 -0.000001891 0.000024905 -0.000029860 -0.000002958 -0.000020528 -0.000011803 0.000002720 0.000064517 0.000016499 0.000003949 -0.000069818 -0.000093109 -0.000003672 -0.000018586 0.000000549 -0.000008089 0.000012821 0.000125799 0.000000903 -0.000005575 0.000009731 -0.000065946 -0.000013317 -0.000000938 0.000008763 0.000007584 -0.000005990 -0.000000215 -0.000016301 -0.000003627 0.000001910 0.000015139 -0.000003154 -0.000005261 -0.000000231 -0.000004656 -0.000000494 -0.000005882 0.000002769 -0.000010930 -0.000001714 -0.000006236 -0.000005080 -0.000016277 0.000006531 0.000004606 -0.000004988 -0.000017297 -0.000001513 0.000002116 -0.000014793 -0.000002153 -0.000002406 -0.000004917 0.000003009 0.000016188 0.000015524 0.000016206 0.000018406 0.000009200 0.000028999 -0.000000659 0.000014511 0.000026585 252.22469999999987 AuxInfo=1/0/N:21,19,16,15,20,17,13,11,12,10,14,9,18,8,6,7,4,3,5,2,1/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/rA:35C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s2;s4s7;s3;s4;s6s10;s8s11;s5;s6;s8;s7;s14;s15s16;s17s18;s18;s9;s10;s11;s12;s13;s14;s15;s17;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000051117 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C21H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22469999999987 0 1 AuxInfo=1/0/N:21,19,16,15,20,17,13,11,12,10,14,9,18,8,6,7,4,3,5,2,1/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/rA:35C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s2;s4s7;s3;s4;s6s10;s8s11;s5;s6;s8;s7;s14;s15s16;s17s18;s18;s9;s10;s11;s12;s13;s14;s15;s17;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32327.inp" -scrdir="/scratch/" chk=000051117-Freq.chk nprocshared=4 mem=3GB #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 000051117 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 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 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 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 (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| 0.000132 0.000037 0.008999 0.001825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.838911e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.2652872249 238 560 238 70 70 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 35 35 35 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 0 252.22469999999987 AuxInfo=1/0/N:21,19,16,15,20,17,13,11,12,10,14,9,18,8,6,7,4,3,5,2,1/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/rA:35C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s2;s4s7;s3;s4;s6s10;s8s11;s5;s6;s8;s7;s14;s15s16;s17s18;s18;s9;s10;s11;s12;s13;s14;s15;s17;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.440734 0.000000 1.436539 2.498397 0.000000 1.454847 2.497375 2.507563 0.000000 2.499751 3.823324 1.454523 2.890431 0.000000 2.498194 1.441744 2.894614 3.820549 4.349073 0.000000 2.866621 4.307120 2.501072 2.471045 1.449677 5.198582 0.000000 2.504651 1.444486 3.819643 2.883030 5.004309 2.491611 5.175944 0.000000 2.467825 3.775582 2.867759 1.403652 2.491536 4.965765 1.426046 4.286668 0.000000 2.467911 2.844945 1.443503 3.809391 2.539268 2.463616 3.842543 4.289372 4.310206 0.000000 2.503885 2.861289 3.822086 1.450929 4.341175 4.302830 3.805843 2.464016 2.492075 4.971154 0.000000 2.848956 2.474811 2.473074 4.303765 3.809641 1.440580 4.973816 3.796747 5.145971 1.386461 5.159501 0.000000 2.876320 2.493376 4.312802 2.468052 5.181657 3.810801 4.939053 1.450965 3.750752 5.157299 1.379134 4.968058 0.000000 3.833539 5.037242 2.539878 4.322625 1.433785 5.278847 2.471217 6.319301 3.781481 3.011154 5.773553 4.397495 6.597278 0.000000 3.795562 2.477178 4.320104 4.974441 5.774484 1.425586 6.584779 2.852749 6.229682 3.773628 5.142439 2.508705 4.303607 6.679675 0.000000 3.791487 2.470732 4.969123 4.300619 6.266544 2.846869 6.558974 1.417643 5.704227 5.127723 3.762402 4.287134 2.505922 7.507721 2.448395 0.000000 4.302570 5.743073 3.810199 3.781336 2.487282 6.603008 1.435958 6.577409 2.489036 5.025704 4.980885 6.262019 6.219289 2.819883 8.001641 7.972667 0.000000 4.984280 6.289432 3.827029 5.171991 2.484953 6.646136 2.867143 7.488402 4.293186 4.412355 6.591498 5.798649 7.583020 1.401217 8.056999 8.745354 2.457908 0.000000 4.292184 2.851458 5.169280 5.163374 6.587247 2.459747 7.158482 2.463448 6.533259 4.923329 4.927464 3.789892 3.800632 7.660889 1.406795 1.415204 8.594408 8.992294 0.000000 5.158566 6.573846 4.315027 4.933493 2.860923 7.208805 2.462776 7.583781 3.764013 5.251484 6.236065 6.600800 7.401220 2.441574 8.633750 8.935840 1.391698 1.436743 9.396380 0.000000 6.359260 7.585778 5.087977 6.663179 3.880503 7.758257 4.384587 8.856801 5.810585 5.369825 8.093149 6.728515 9.045214 2.548584 9.129028 10.056301 3.837770 1.517630 10.175883 2.554965 0.000000 3.464361 4.659681 3.965038 2.165425 3.479021 5.939707 2.179151 4.923011 1.097300 5.407477 2.718225 6.216494 4.092099 4.648860 7.136515 6.322367 2.705744 4.916222 7.295431 4.093241 6.406539 0.000000 3.461714 3.938462 2.199034 4.699401 2.775185 3.444904 4.212595 5.382821 4.967267 1.093613 5.954398 2.138355 6.227430 2.682704 4.645104 6.190079 5.173746 4.023386 5.886631 5.103807 4.716275 6.049872 0.000000 3.487120 3.957546 4.695074 2.192245 4.963959 5.399169 4.135538 3.462761 2.712719 5.942400 1.096412 6.225602 2.154014 6.364225 6.214458 4.656840 5.079373 7.000418 5.908774 6.426516 8.517971 2.476131 6.876633 0.000000 3.945344 3.464142 3.465470 5.400141 4.694252 2.188484 5.953043 4.675230 6.217859 2.156779 6.226512 1.096392 5.941839 5.047269 2.735075 4.921542 7.178390 6.431343 4.135470 7.379388 7.176357 7.295996 2.461760 7.301458 0.000000 3.972490 3.477859 5.409013 3.466250 6.253860 4.682327 5.918014 2.194714 4.644382 6.221970 2.155114 5.936510 1.096326 7.676258 4.927667 2.727701 7.133275 8.626504 4.137831 8.368575 10.102262 4.801640 7.300163 2.494407 6.858182 0.000000 4.206258 5.192636 2.781206 4.986349 2.191374 5.128887 3.467901 6.576287 4.675221 2.683787 6.417383 4.013262 7.071548 1.094806 6.457243 7.631631 3.914472 2.145465 7.580984 3.427328 2.730217 5.618702 1.993427 7.123775 4.454970 8.166794 0.000000 4.675432 3.467166 4.955426 5.948782 6.392324 2.180867 7.352104 3.948993 7.140630 4.119447 6.213069 2.738737 5.399840 7.123533 1.096244 3.443182 8.736814 8.522789 2.176493 9.241815 9.462884 8.094148 4.802228 7.292522 2.506769 6.007606 6.739900 0.000000 4.923687 6.338151 4.681543 4.103618 3.474421 7.344907 2.183503 6.983645 2.703077 5.984563 5.071993 7.154525 6.403985 3.916484 8.705571 8.400058 1.096615 3.455087 9.163131 2.163811 4.717808 2.454974 6.217003 4.930897 8.118264 7.208320 5.011087 9.512888 0.000000 4.674724 3.462518 5.943041 4.934854 7.173894 3.943216 7.317580 2.174145 6.319756 6.198065 4.102776 5.383479 2.729565 8.467491 3.439905 1.096354 8.696532 9.658777 2.180935 9.745023 11.011975 6.793698 7.268896 4.814083 6.001678 2.491489 8.653889 4.346672 9.019152 0.000000 5.387625 3.946897 6.238836 6.230525 7.666799 3.451120 8.253877 3.451293 7.610369 5.897978 5.896170 4.676827 4.680627 8.708151 2.171599 2.177228 9.689789 10.053501 1.095444 10.485316 11.206092 8.344675 6.808689 6.826710 4.838852 4.831892 8.575760 2.506128 10.251868 2.506639 0.000000 6.228045 7.651926 5.411886 5.904896 3.957737 8.305597 3.457580 8.623501 4.649563 6.323993 7.141578 7.682813 8.361582 3.430890 9.730465 9.990489 2.162575 2.190925 10.482416 1.096859 2.745714 4.791495 6.113420 7.220673 8.436695 9.291999 4.324237 10.335137 2.498080 10.773511 11.572930 0.000000 6.449014 7.540700 5.072772 6.981418 4.097716 7.505976 4.912397 8.892412 6.316451 5.049938 8.431704 6.337582 9.254160 2.665025 8.815013 9.995491 4.637516 2.181334 9.960962 3.481694 1.103269 7.041787 4.225727 8.975532 6.631989 10.337060 2.381845 9.027920 5.606582 11.002219 10.947857 3.820118 0.000000 6.989632 8.236546 5.763825 7.212218 4.527057 8.444205 4.888747 9.477591 6.288599 6.085107 8.616443 7.434830 9.610445 3.280686 9.814107 10.693894 4.186752 2.177812 10.842892 2.870464 1.106824 6.798798 5.444869 8.982149 7.881584 10.650627 3.501600 10.155635 4.949281 11.632429 11.875477 2.796569 1.785614 0.000000 6.992680 8.240515 5.767539 7.213646 4.529387 8.449465 4.888936 9.481033 6.288717 6.090560 8.617622 7.440771 9.612604 3.283468 9.819785 10.698021 4.184732 2.177837 10.848017 2.867432 1.106677 6.797828 5.451088 8.982320 7.888298 10.652552 3.505880 10.161972 4.946174 11.636217 11.880893 2.790916 1.785813 1.778488 0.000000 C21H14 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 0 252.22469999999987 AuxInfo=1/0/N:21,19,16,15,20,17,13,11,12,10,14,9,18,8,6,7,4,3,5,2,1/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/rA:35C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s2;s4s7;s3;s4;s6s10;s8s11;s5;s6;s8;s7;s14;s15s16;s17s18;s18;s9;s10;s11;s12;s13;s14;s15;s17;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7565572 0.2062974 0.1622629 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= 11935 NPrTT= 61908 LenC2= 10576 LenP2D= 34805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.44D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 231 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -807.350236907377 -807.441496981855 -0.091260074478 -807.589432270260 -0.147935288404 -807.578497199389 0.010935070871 -807.596569265422 -0.018072066034 -807.597386909247 -0.000817643824 -807.597481127355 -0.000094218109 -807.597490838408 -0.000009711053 -807.597489953579 0.000000884829 -807.597486209543 0.000003744036 -807.597486835232 -0.000000625689 -807.597502395741 -0.000015560508 -807.597501331160 0.000001064581 -807.597502544876 -0.000001213716 -807.597502575349 -0.000000030473 -807.597502575852 -0.000000000503 -807.597502575934 -0.000000000082 -807.597502575956 -0.000000000022 -807.597502575970 -0.000000000014 -807.597502576 19 8.033477360111e+02 -4.780379118601e+03 1.716168592789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.26D+03 3.47D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 4.40D+02 4.59D+00. 105 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.29D+00 1.85D-01. 105 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.29D-03 3.60D-03. 83 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.37D-07 3.17D-05. 18 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.36D-11 3.96D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 8.99D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 523 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.920 -15.684 252.414 -0.011 0.000 88.875 1084.908 -100.759 613.852 -0.016 0.009 138.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4545.300S 2017-05-16T06:45:50.000+02:00 -9.91901 -9.91859 -9.91786 -9.91733 -9.91691 -9.91641 -9.91637 -9.91616 -9.91568 -9.90743 -9.90724 -9.90720 -9.90677 -9.90673 -9.90630 -9.90588 -9.90583 -9.90512 -9.90488 -9.90263 -9.89434 -0.81318 -0.78813 -0.75889 -0.75319 -0.72089 -0.70143 -0.68682 -0.67769 -0.65902 -0.64672 -0.61671 -0.57772 -0.56753 -0.56016 -0.54816 -0.53611 -0.50141 -0.46857 -0.46738 -0.46078 -0.44972 -0.42627 -0.42000 -0.41300 -0.39437 -0.38812 -0.37820 -0.37685 -0.37491 -0.36755 -0.36150 -0.35495 -0.35036 -0.34824 -0.33525 -0.33505 -0.32888 -0.31416 -0.30711 -0.30032 -0.29563 -0.28691 -0.27685 -0.25976 -0.24724 -0.22917 -0.22195 -0.20476 -0.17157 -0.09044 -0.06198 -0.04152 -0.03491 -0.01232 0.00516 0.05341 0.06649 0.08787 0.09448 0.09998 0.10625 0.11520 0.11774 0.12003 0.12176 0.12922 0.13617 0.14457 0.15055 0.15931 0.16649 0.17298 0.17439 0.17787 0.17814 0.20248 0.20681 0.20899 0.21596 0.22670 0.23001 0.24081 0.24446 0.24500 0.25277 0.25415 0.25886 0.27027 0.27202 0.27802 0.27950 0.28616 0.29335 0.30365 0.30422 0.30761 0.31790 0.32140 0.32729 0.33654 0.33772 0.34576 0.34744 0.35032 0.35575 0.35854 0.36127 0.36403 0.36961 0.37186 0.38096 0.38502 0.38684 0.38826 0.39592 0.39656 0.40783 0.41062 0.41763 0.41852 0.42378 0.43027 0.43497 0.44349 0.45108 0.46189 0.47936 0.48769 0.49033 0.49838 0.50383 0.50522 0.51740 0.52686 0.53138 0.55566 0.55912 0.56063 0.58536 0.60434 0.60718 0.62331 0.62752 0.63448 0.64252 0.64768 0.65821 0.66814 0.68171 0.69655 0.71212 0.71388 0.74227 0.76915 0.77739 0.80176 0.81760 0.85050 0.87116 0.89079 0.90235 0.92073 0.94586 0.94843 0.96729 0.97732 0.98096 0.99372 0.99613 1.01107 1.02184 1.02289 1.04128 1.06468 1.06545 1.08490 1.09937 1.11673 1.13490 1.16900 1.17836 1.19501 1.20799 1.21498 1.24619 1.26109 1.27487 1.27799 1.29198 1.31042 1.36771 1.40228 1.41394 1.43445 1.45810 1.50655 22.24206 22.44615 22.49783 22.51883 22.54444 22.58015 22.60496 22.61576 22.62678 22.65032 22.66349 22.69408 22.72143 22.72691 22.76361 22.76721 22.77119 22.78833 22.80159 22.80486 22.83404 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 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 0.011210 -0.006544 0.300208 0.524298 0.167142 0.496460 0.487659 0.475602 -0.824524 -0.441007 -0.506847 -0.520607 -0.484474 -0.563713 -0.470392 -0.469052 -0.474373 0.457320 -0.245814 -0.378127 -0.816993 0.247135 0.224188 0.241948 0.235807 0.236519 0.226043 0.242916 0.242508 0.240479 0.226514 0.232328 0.225543 0.230372 0.230266 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 C C C C C C C C C C C C C C C C C C C C C 0.011210 -0.006544 0.300208 0.524298 0.167142 0.496460 0.487659 0.475602 -0.577389 -0.216819 -0.264899 -0.284800 -0.247954 -0.337670 -0.227476 -0.228573 -0.231865 0.457320 -0.019300 -0.145799 -0.130811 0.00000 -3.11431814e-01 -8.19851169e-02 7.62574047e-04 4.55919576e+02 -1.56842479e+01 2.52414203e+02 -1.12082974e-02 1.59572876e-05 8.88750424e+01 -5.1826 -0.0007 -0.0003 0.0004 7.5965 13.4581 53.0924 77.1317 87.3551 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.0886 77.1239 87.3546 152.6628 164.6705 168.3549 215.7676 221.6221 297.6083 303.0475 319.4098 333.9161 404.4461 405.8742 434.3064 464.5225 477.3720 508.0405 511.2993 518.0579 523.1763 548.6479 552.7701 585.2196 592.0808 619.1718 685.5057 692.9956 715.1402 751.4964 768.5392 778.4336 790.8696 806.2612 811.4587 835.3654 848.8226 858.9680 869.5358 894.8756 913.9196 927.0804 938.3856 972.9554 978.0968 978.8867 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