Gaussian 09 GINC-KIMIK2154 CBGUSER 000153320 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:10,11,6,7,12,14,13,15,16,18,17,19,8,9,20,21,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s4;s5;s6;s7;s8;s9;s8;s9;s12;s13;s14;s15;s2s16s18;s3s17s19;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25836.inp" -scrdir="/scratch/" chk=000153320.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153320 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 4 5 20 40 21 41 5 6 8 7 9 10 22 23 11 24 25 12 14 13 15 26 27 28 29 30 31 16 32 17 33 18 34 19 35 20 36 21 37 20 38 21 39 1.4283 1.4333 1.3608 0.9727 1.3608 0.9727 1.4953 1.4861 1.4903 1.4908 1.4791 1.5234 1.0944 1.0968 1.5218 1.0943 1.0968 1.3947 1.3948 1.4003 1.4006 1.0949 1.0945 1.0949 1.0949 1.0945 1.0948 1.3949 1.0868 1.3949 1.0872 1.395 1.0866 1.3949 1.0869 1.3949 1.0867 1.395 1.0866 1.395 1.0866 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 21 1 1 5 5 6 1 1 4 4 7 4 4 4 10 10 22 5 5 5 11 11 24 4 4 12 5 5 13 6 6 6 26 26 27 7 7 7 29 29 30 8 8 16 9 9 17 8 8 18 9 9 19 12 12 20 13 13 21 14 14 20 15 15 21 2 2 16 3 3 17 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 40 41 6 8 6 8 8 7 9 7 9 9 10 22 23 22 23 23 11 24 25 24 25 25 12 14 14 13 15 15 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 18 34 34 19 35 35 20 36 36 21 37 37 20 38 38 21 39 39 16 18 18 17 19 19 108.9035 108.9067 112.8383 116.6067 120.1466 120.8165 114.8369 112.2649 117.0192 119.8609 120.8075 115.2287 112.3136 112.6099 110.6586 106.4171 109.2122 105.2933 112.1546 112.7088 110.5307 106.5304 109.2569 105.3447 119.9971 119.9977 120.0052 120.3955 120.3897 119.2148 111.2704 111.7147 110.0874 108.0173 107.9956 107.604 111.2998 111.7125 110.0964 107.9947 107.9773 107.6067 119.9986 120.787 119.2127 120.3986 120.4885 119.1114 120.0042 121.2941 118.7005 120.3941 120.967 118.6378 120.002 119.2809 120.717 120.0003 119.6652 120.3344 119.992 119.6697 120.3382 119.9984 119.2927 120.7089 120.0042 119.9978 119.998 120.0032 120.003 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 41 41 6 6 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 6 6 1 1 1 4 4 4 9 9 9 1 1 4 4 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 14 14 4 4 12 12 5 5 15 15 5 5 13 13 8 8 32 32 9 9 33 33 8 8 34 34 9 9 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 21 21 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 16 18 17 19 7 9 7 9 10 22 23 10 22 23 10 22 23 12 14 12 14 12 14 11 24 25 11 24 25 11 24 25 13 15 13 15 13 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 2 18 2 18 3 19 3 19 2 16 2 16 3 17 3 17 -0.0026 -179.998 -179.9984 0.0066 160.9442 4.7989 5.158 -150.9873 70.0055 -50.1175 -167.6582 135.9227 15.7997 -101.741 -66.9159 172.9611 55.4204 157.7537 -22.2148 89.9987 -89.9698 -66.996 113.0355 69.9978 -50.2286 -167.8122 135.2239 14.9974 -102.5861 -67.3565 172.4171 54.8336 157.5481 -22.4199 90.0061 -89.9619 -67.1819 112.8501 -57.5541 63.263 -177.2478 66.0987 -173.0843 -53.595 179.2938 -59.8892 59.6001 -57.8408 62.9664 -177.5364 65.9139 -173.2789 -53.7818 179.2471 -59.9457 59.5514 -179.9599 -0.4366 0.0086 179.5319 179.9668 -0.4382 -0.0017 179.5933 -179.9526 -0.4049 0.0157 179.5634 179.964 -0.4139 -0.0043 179.6178 -0.0151 179.8838 -179.546 0.3529 -0.02 179.8883 -179.5738 0.3344 0.0014 179.9011 -179.6041 0.2956 -0.0028 179.9144 -179.6336 0.2835 -179.9806 0.0148 0.122 -179.8826 -179.9823 0.0127 0.11 -179.895 179.9875 -0.0079 0.0885 -179.9069 179.9936 -0.0014 0.0777 -179.9173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 12230 LenP2D= 39359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.93D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00431 0.00470 0.00890 0.00932 0.00952 0.01645 0.01667 0.02103 0.02120 0.02125 0.02142 0.02153 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02159 0.02163 0.02166 0.02171 0.02183 0.02208 0.02210 0.02488 0.02828 0.03752 0.03837 0.03965 0.05073 0.05134 0.05566 0.05581 0.05679 0.05695 0.08426 0.08485 0.12226 0.12350 0.14486 0.15931 0.15937 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16024 0.16055 0.16162 0.16960 0.17871 0.19091 0.20484 0.21854 0.21910 0.22016 0.22056 0.22904 0.22972 0.23292 0.23576 0.24005 0.24903 0.24987 0.24994 0.25010 0.25485 0.27293 0.30070 0.30216 0.32272 0.33459 0.33625 0.34036 0.34092 0.34189 0.34253 0.34258 0.34269 0.34296 0.34311 0.34315 0.34365 0.34666 0.34962 0.35138 0.35180 0.35187 0.35192 0.35210 0.35221 0.35223 0.36376 0.42077 0.42194 0.42205 0.42630 0.45747 0.46118 0.46353 0.46398 0.46470 0.46473 0.46563 0.50486 0.52784 0.52831 0.52897 0.53870 RFO step: Lambda=-1.12023238D-07. 1 2 3 0.00129997 0.00000102 0.00000000 0.00000061 0.00000008 0.00000008 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 2.87115 2.87083 2.65863 1.86950 2.65860 1.86953 2.90105 2.89016 2.85432 2.89040 2.85376 2.92073 2.08537 2.09458 2.92072 2.08535 2.09464 2.67836 2.68090 2.68432 2.67464 2.08736 2.08753 2.08806 2.08740 2.08754 2.08795 2.66749 2.07159 2.66124 2.07180 2.66170 2.06838 2.66760 2.06833 2.67606 2.07502 2.67261 2.06737 2.67123 2.06737 2.67468 2.07516 1.93557 1.93370 1.98374 1.99688 2.10023 2.09732 2.01500 1.98453 1.99648 2.10016 2.09792 2.01437 1.95807 1.90577 1.90013 1.91707 1.91610 1.86425 1.95831 1.90602 1.89988 1.91650 1.91596 1.86472 2.10179 2.11279 2.06838 2.10293 2.11139 2.06858 1.92494 1.94593 1.93061 1.88563 1.88853 1.88646 1.92495 1.94596 1.93020 1.88652 1.88813 1.88636 2.11211 2.09517 2.07588 2.11494 2.09333 2.07489 2.11408 2.06729 2.10181 2.11112 2.06842 2.10365 2.08612 2.09477 2.10229 2.08514 2.12147 2.07658 2.08715 2.12016 2.07587 2.08790 2.09393 2.10136 2.14457 2.04012 2.09850 2.03826 2.14626 2.09867 0.00244 -3.13936 3.13668 -0.00536 2.74560 0.01714 0.01671 -2.71175 1.22583 -0.90366 -2.93300 2.40378 0.27429 -1.75506 -1.13198 3.02172 0.99237 2.92720 -0.23787 1.74409 -1.42099 -1.00405 2.11406 1.22798 -0.90114 -2.93104 2.40650 0.27737 -1.75253 -1.12939 3.02467 0.99477 2.92191 -0.24555 1.73859 -1.42887 -1.00925 2.10648 -1.03890 1.05597 -3.12749 1.08413 -3.10418 -1.00446 3.12909 -1.05923 1.04050 -1.03887 1.05714 -3.12670 1.08427 -3.10290 -1.00356 3.12938 -1.05779 1.04155 3.12572 -0.02348 0.00702 3.14101 -3.11920 0.02481 -0.00065 -3.13983 3.12335 -0.02532 0.00700 3.14152 -3.11706 0.02735 -0.00083 -3.13961 -0.00890 3.13392 3.14022 -0.00015 -0.00891 3.13468 3.13969 0.00009 -0.00375 3.13660 3.13539 -0.00746 -0.00330 3.13677 3.13542 -0.00769 -3.13744 0.00437 0.00292 -3.13846 -3.13741 0.00461 0.00224 -3.13892 -3.13952 0.00187 0.00329 -3.13850 -3.13972 0.00141 0.00340 -3.13866 -0.00007 -0.00006 0.00007 0.00003 0.00006 0.00003 0.00001 0.00010 -0.00001 0.00009 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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0.00010 0.00009 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00007 0.00000 0.00007 -0.00008 0.00005 -0.00003 -0.00001 -0.00011 0.00001 0.00005 0.00010 0.00003 0.00002 -0.00012 -0.00003 0.00004 0.00006 0.00005 -0.00006 0.00001 0.00009 -0.00008 -0.00001 -0.00003 -0.00007 0.00010 0.00002 -0.00001 0.00000 -0.00004 -0.00007 0.00011 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00005 0.00003 -0.00006 0.00002 -0.00003 0.00004 0.00000 0.00001 0.00005 -0.00006 0.00001 0.00003 -0.00004 -0.00004 0.00002 0.00001 -0.00009 0.00007 0.00002 0.00003 -0.00006 0.00003 -0.00006 -0.00014 -0.00006 -0.00012 0.00016 0.00004 0.00015 0.00004 -0.00026 -0.00024 -0.00030 -0.00025 -0.00023 -0.00028 -0.00024 -0.00022 -0.00028 0.00005 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00003 -0.00004 0.00005 0.00005 0.00004 0.00082 0.00078 0.00089 0.00085 0.00077 0.00072 0.00020 0.00015 0.00017 0.00017 0.00012 0.00014 0.00033 0.00028 0.00030 0.00024 0.00018 0.00021 0.00027 0.00021 0.00024 0.00034 0.00029 0.00032 -0.00021 -0.00009 -0.00017 -0.00005 0.00023 0.00014 0.00019 0.00010 -0.00025 -0.00004 -0.00021 0.00000 0.00026 0.00005 0.00022 0.00001 0.00009 0.00003 -0.00003 -0.00009 0.00013 0.00013 -0.00007 -0.00008 -0.00013 0.00000 -0.00003 0.00010 -0.00016 -0.00005 0.00005 0.00017 -0.00010 -0.00002 -0.00005 0.00003 -0.00013 -0.00007 -0.00013 -0.00006 0.00012 0.00004 -0.00001 -0.00009 0.00015 0.00008 0.00004 -0.00003 -0.00050 -0.00037 0.00011 0.00007 0.00008 0.00006 0.00022 0.00040 -0.00003 0.00036 0.00002 0.00006 0.00002 -0.00003 0.00006 0.00001 -0.00003 0.00013 0.00000 0.00003 0.00009 0.00003 0.00000 0.00002 0.00003 -0.00001 0.00003 -0.00007 0.00002 0.00002 0.00002 0.00004 0.00004 -0.00004 0.00003 0.00007 0.00003 0.00006 0.00001 0.00003 0.00000 0.00004 0.00003 0.00007 0.00008 0.00020 0.00006 -0.00007 0.00007 -0.00008 0.00014 0.00003 -0.00008 0.00003 0.00003 -0.00015 -0.00018 -0.00017 0.00019 0.00010 0.00023 -0.00009 -0.00020 -0.00016 0.00016 0.00011 0.00019 0.00013 -0.00004 -0.00010 0.00018 -0.00009 -0.00009 -0.00006 -0.00012 0.00003 0.00005 0.00000 0.00011 -0.00008 -0.00011 0.00004 0.00006 -0.00001 0.00010 0.00006 -0.00006 0.00000 0.00003 0.00006 -0.00008 0.00008 -0.00003 -0.00005 0.00009 -0.00010 0.00001 0.00000 0.00012 -0.00012 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00012 -0.00009 0.00005 -0.00005 0.00000 -0.00009 0.00010 -0.00002 -0.00012 -0.00019 -0.00019 -0.00026 -0.00037 -0.00030 -0.00013 -0.00006 -0.00032 -0.00033 -0.00041 -0.00036 -0.00037 -0.00045 -0.00055 -0.00057 -0.00065 0.00043 0.00027 0.00050 0.00034 0.00073 0.00057 0.00018 0.00018 0.00015 0.00002 0.00002 -0.00001 -0.00005 -0.00005 -0.00008 0.00173 0.00164 0.00191 0.00183 0.00201 0.00192 0.00084 0.00079 0.00087 0.00065 0.00059 0.00067 0.00110 0.00104 0.00112 0.00089 0.00084 0.00093 0.00068 0.00064 0.00072 0.00108 0.00103 0.00111 -0.00030 -0.00026 -0.00015 -0.00010 0.00034 0.00032 0.00018 0.00017 -0.00026 -0.00012 -0.00018 -0.00003 0.00028 0.00016 0.00020 0.00008 0.00003 -0.00002 -0.00001 -0.00006 0.00006 0.00005 -0.00008 -0.00009 -0.00010 -0.00007 -0.00009 -0.00006 -0.00011 -0.00010 0.00002 0.00003 -0.00001 0.00005 0.00004 0.00010 -0.00004 0.00004 -0.00003 0.00005 0.00004 -0.00002 0.00001 -0.00005 0.00007 -0.00001 0.00005 -0.00002 2.87065 2.87046 2.65874 1.86956 2.65868 1.86960 2.90127 2.89056 2.85429 2.89077 2.85378 2.92079 2.08539 2.09456 2.92079 2.08536 2.09461 2.67849 2.68090 2.68435 2.67473 2.08739 2.08753 2.08809 2.08743 2.08753 2.08798 2.66742 2.07162 2.66126 2.07182 2.66174 2.06842 2.66756 2.06835 2.67613 2.07505 2.67267 2.06738 2.67126 2.06738 2.67472 2.07518 1.93565 1.93378 1.98394 1.99694 2.10017 2.09739 2.01492 1.98467 1.99650 2.10008 2.09795 2.01440 1.95791 1.90559 1.89996 1.91725 1.91620 1.86448 1.95822 1.90582 1.89972 1.91666 1.91606 1.86491 2.10192 2.11275 2.06828 2.10311 2.11129 2.06850 1.92487 1.94581 1.93063 1.88569 1.88853 1.88657 1.92487 1.94585 1.93024 1.88658 1.88812 1.88646 2.11217 2.09511 2.07588 2.11497 2.09339 2.07481 2.11416 2.06726 2.10176 2.11121 2.06832 2.10365 2.08612 2.09489 2.10217 2.08515 2.12149 2.07655 2.08712 2.12019 2.07587 2.08787 2.09405 2.10127 2.14462 2.04007 2.09850 2.03817 2.14637 2.09865 0.00232 -3.13955 3.13649 -0.00562 2.74523 0.01684 0.01659 -2.71181 1.22551 -0.90399 -2.93341 2.40342 0.27392 -1.75550 -1.13253 3.02115 0.99173 2.92763 -0.23760 1.74458 -1.42065 -1.00332 2.11463 1.22817 -0.90096 -2.93089 2.40652 0.27739 -1.75254 -1.12944 3.02462 0.99469 2.92363 -0.24391 1.74050 -1.42704 -1.00724 2.10840 -1.03806 1.05676 -3.12662 1.08478 -3.10359 -1.00378 3.13018 -1.05819 1.04162 -1.03798 1.05799 -3.12577 1.08496 -3.10226 -1.00283 3.13046 -1.05676 1.04266 3.12542 -0.02374 0.00688 3.14090 -3.11886 0.02513 -0.00047 -3.13966 3.12309 -0.02543 0.00682 3.14148 -3.11678 0.02751 -0.00063 -3.13953 -0.00887 3.13390 3.14020 -0.00021 -0.00885 3.13473 3.13961 -0.00001 -0.00385 3.13652 3.13530 -0.00752 -0.00342 3.13667 3.13543 -0.00766 -3.13745 0.00442 0.00296 -3.13836 -3.13745 0.00465 0.00221 -3.13887 -3.13948 0.00185 0.00331 -3.13855 -3.13966 0.00140 0.00345 -3.13868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000016 0.006613 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.767099e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 4 5 20 40 21 41 5 6 8 7 9 10 22 23 11 24 25 12 14 13 15 26 27 28 29 30 31 16 32 17 33 18 34 19 35 20 36 21 37 20 38 21 39 1.5193 1.5192 1.4069 0.9893 1.4069 0.9893 1.5352 1.5294 1.5104 1.5295 1.5101 1.5456 1.1035 1.1084 1.5456 1.1035 1.1084 1.4173 1.4187 1.4205 1.4154 1.1046 1.1047 1.105 1.1046 1.1047 1.1049 1.4116 1.0962 1.4083 1.0963 1.4085 1.0945 1.4116 1.0945 1.4161 1.0981 1.4143 1.094 1.4136 1.094 1.4154 1.0981 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 20 21 1 1 5 5 6 1 1 4 4 7 4 4 4 10 10 22 5 5 5 11 11 24 4 4 12 5 5 13 6 6 6 26 26 27 7 7 7 29 29 30 8 8 16 9 9 17 8 8 18 9 9 19 12 12 20 13 13 21 14 14 20 15 15 21 2 2 16 3 3 17 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 40 41 6 8 6 8 8 7 9 7 9 9 10 22 23 22 23 23 11 24 25 24 25 25 12 14 14 13 15 15 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 18 34 34 19 35 35 20 36 36 21 37 37 20 38 38 21 39 39 16 18 18 17 19 19 110.9001 110.7929 113.6598 114.4125 120.3344 120.1677 115.4511 113.7051 114.3897 120.3303 120.2022 115.4149 112.1889 109.1923 108.8692 109.8398 109.7845 106.8137 112.2032 109.2071 108.8548 109.8076 109.7762 106.8405 120.4238 121.0538 118.5092 120.4892 120.9735 118.5212 110.2907 111.4935 110.6156 108.0387 108.205 108.0862 110.2913 111.4951 110.5925 108.0895 108.1817 108.0803 121.0149 120.0443 118.9394 121.177 119.9392 118.8825 121.1278 118.4473 120.4248 120.958 118.5116 120.5302 119.5258 120.0215 120.4526 119.4696 121.5512 118.9792 119.5851 121.4763 118.9385 119.6277 119.9735 120.3988 122.8748 116.89 120.2352 116.7834 122.9719 120.2447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 40 40 41 41 6 6 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 6 6 1 1 1 4 4 4 9 9 9 1 1 4 4 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 14 14 4 4 12 12 5 5 15 15 5 5 13 13 8 8 32 32 9 9 33 33 8 8 34 34 9 9 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 21 21 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 16 18 17 19 7 9 7 9 10 22 23 10 22 23 10 22 23 12 14 12 14 12 14 11 24 25 11 24 25 11 24 25 13 15 13 15 13 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 2 18 2 18 3 19 3 19 2 16 2 16 3 17 3 0.14 -179.872 179.7184 -0.3072 157.3113 0.9819 0.9576 -155.3718 70.2351 -51.7757 -168.0485 137.7264 15.7156 -100.5573 -64.8575 173.1317 56.8589 167.7163 -13.6292 99.9289 -81.4166 -57.5277 121.1269 70.3583 -51.6314 -167.9364 137.882 15.8923 -100.4127 -64.7094 173.3009 56.9959 167.4131 -14.069 99.614 -81.868 -57.8256 120.6924 -59.5249 60.5023 -179.1921 62.1162 -177.8566 -57.5511 179.2835 -60.6892 59.6163 -59.5226 60.5699 -179.1465 62.1242 -177.7832 -57.4996 179.3003 -60.6072 59.6764 179.0908 -1.3453 0.4025 179.9664 -178.7168 1.4214 -0.0371 -179.8989 178.955 -1.4505 0.4012 179.9958 -178.5943 1.5671 -0.0478 -179.8864 -0.5102 179.5603 179.9211 -0.0084 -0.5103 179.6037 179.8909 0.005 -0.2147 179.7137 179.6443 -0.4272 -0.1893 179.7237 179.6461 -0.4409 -179.7621 0.2503 0.1672 -179.8205 -179.7606 0.2642 0.1283 -179.8469 -179.881 0.1073 0.1887 -179.823 -179.8928 0.0808 0.1946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:10,11,6,7,12,14,13,15,16,18,17,19,8,9,20,21,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s4;s5;s6;s7;s8;s9;s8;s9;s12;s13;s14;s15;s2s16s18;s3s17s19;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.408944 0.000000 6.419987 11.869836 0.000000 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4.732279 5.634385 5.196538 6.811129 3.462551 7.070383 5.616517 7.002342 2.189154 7.978594 3.919453 8.274108 1.094007 9.120660 3.436896 9.249349 2.167097 4.930788 5.553130 6.190343 4.660170 7.387005 7.832763 7.305352 6.367388 4.901759 6.256150 6.339632 2.510424 8.113129 5.013923 8.633804 0.000000 4.928028 2.596304 11.256737 4.737138 5.526333 5.772641 5.294311 3.460126 7.022658 5.645989 6.060476 3.917406 7.909334 2.188589 7.769153 3.436646 9.289354 1.094008 9.172232 2.165996 9.851935 6.712835 6.089213 4.272918 5.944184 5.647188 4.909355 6.640946 5.749860 7.096103 6.224282 5.013502 7.658505 2.534056 7.374659 4.343645 10.046234 0.000000 4.909532 11.238840 2.746619 5.516616 4.723866 5.291954 5.756644 7.012257 3.451708 6.054161 5.623263 7.900570 3.918136 7.756660 2.178875 9.282056 3.450362 9.156974 1.098125 9.840359 2.186810 4.273689 5.947852 6.695679 6.078610 5.737014 7.088284 6.224018 5.619161 4.888662 6.618845 7.655340 5.014440 7.358577 2.516285 10.025116 4.343611 9.837397 0.000000 7.137939 0.989295 12.470994 6.210793 7.141234 6.897326 6.859691 4.719256 8.488560 7.001799 8.060654 3.941868 8.885797 4.421980 9.574253 2.542341 10.236753 3.244946 10.847327 1.987730 11.142949 7.953967 6.606098 5.901359 6.971062 7.530934 6.099240 7.740084 8.189493 9.004600 8.109883 4.657285 8.268522 5.384292 9.516756 2.386825 10.703025 3.568393 11.704920 0.000000 6.819756 12.733797 0.989313 7.097118 6.210701 6.760821 7.065541 8.555397 4.717492 7.744664 7.000692 9.172207 4.419704 9.510574 3.941714 10.567403 3.243865 10.862780 2.541957 11.339640 1.986507 5.706893 7.101926 8.110673 7.032699 7.672490 8.773100 7.765967 7.296962 6.089836 7.851191 8.688633 5.371181 9.285045 4.676200 11.141528 3.567564 11.651815 2.386205 13.067328 0.000000 0.7067349 0.1472497 0.1408055 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= 238 238 238 238 238 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 13861 NPrTT= 70626 LenC2= 12153 LenP2D= 38960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.60D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 238 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -921.917603990723 -922.053986034234 -0.136382043511 -922.307098758544 -0.253112724310 -922.313285814802 -0.006187056259 -922.324759415870 -0.011473601067 -922.325462583155 -0.000703167285 -922.325507311833 -0.000044728678 -922.325512327449 -0.000005015615 -922.325398148555 0.000114178893 -922.325398401560 -0.000000253005 -922.325398530967 -0.000000129407 -922.325398747555 -0.000000216588 -922.325398756533 -0.000000008978 -922.325398757021 -0.000000000487 -922.325398757104 -0.000000000083 -922.325398757132 -0.000000000028 -922.325398757 16 9.193298919564e+02 -5.458964209586e+03 1.963162020380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500328132. IVT= 210632 IEndB= 210632 NGot= 2818572288 MDV= 2326150657 LenX= 2326150657 LenY= 2326087716 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34847005e-01 2.12745793e-01 -6.34494326e-01 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001336473 -0.000853920 0.072972235 0.030540389 -0.007749172 0.009285654 -0.024344432 0.002442440 -0.022285473 0.016297115 0.015860137 -0.028380409 -0.008205699 -0.017909394 -0.026010616 -0.008807872 0.022394272 -0.006725075 0.007526546 -0.019453925 -0.007680730 -0.015310341 -0.000394676 0.005231290 0.001791101 0.002719240 0.005169089 0.006068533 0.005839586 0.002360612 -0.006302994 -0.006408791 0.002815933 0.000394714 0.001486103 -0.007676237 0.000168740 -0.000979635 -0.003218261 0.007505786 -0.001303646 0.006355726 -0.001845390 0.000142149 0.007091513 -0.008391555 0.003355152 -0.010181262 -0.000295155 -0.002056718 -0.015929863 0.007364721 -0.002946362 0.012773862 0.004077862 0.000029409 0.010071533 -0.014256013 0.002618222 0.001998400 0.013342242 -0.002055259 0.005625558 -0.007597061 -0.006391584 -0.000188669 0.002938843 0.000838737 -0.007255696 0.007478523 0.006598020 -0.000038364 -0.002998919 -0.000932397 -0.007297926 -0.001640839 -0.002316796 0.005685220 0.007092130 0.000309468 0.000014961 -0.002005189 0.006504915 -0.000112958 0.001792246 0.002272827 0.005704151 -0.007152235 -0.000376759 -0.000018223 0.001973632 -0.006538830 -0.000172571 -0.004759970 0.001667249 -0.003827491 0.004124382 -0.001503300 -0.004079796 -0.005320839 -0.000566553 0.003427838 0.005671910 0.000373736 0.003512286 0.003769873 0.000183238 -0.007693750 -0.004476965 0.000510758 -0.004253458 0.005767283 -0.001339052 0.001899628 -0.006228963 0.001855836 0.005500146 0.007930157 0.000342827 -0.014109570 -0.012339823 0.003732447 0.009640762 0.072972235 0.010826264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.349066453697 -922.349149440324 -0.000082986627 -922.349147783196 0.000001657128 -922.349225660562 -0.000077877366 -922.349225929821 -0.000000269258 -922.349225873169 0.000000056652 -922.349226072091 -0.000000198922 -922.349226078230 -0.000000006138 -922.349226078655 -0.000000000426 -922.349226078699 -0.000000000044 -922.349226078683 0.000000000015 -922.349226079 11 9.177085098382e+02 -5.394241084928e+03 1.931905580719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500328132. IVT= 210632 IEndB= 210632 NGot= 2818572288 MDV= 2326150657 LenX= 2326150657 LenY= 2326087716 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795131 -18.795055 -18.762770 -9.970755 -9.970669 -9.958818 -9.958650 -9.914037 -9.913522 -9.912439 -9.912409 -9.912027 -9.911551 -9.907366 -9.907146 -9.905290 -9.904873 -9.894683 -9.894142 -9.876893 -9.876285 -0.972332 -0.972266 -0.954326 -0.781197 -0.779446 -0.710382 -0.709633 -0.682655 -0.681590 -0.677857 -0.669250 -0.609221 -0.587712 -0.571241 -0.562736 -0.555847 -0.544116 -0.512501 -0.499400 -0.495150 -0.493110 -0.451103 -0.437872 -0.424500 -0.420063 -0.403394 -0.400875 -0.392681 -0.384434 -0.381227 -0.379162 -0.376405 -0.361131 -0.357343 -0.356098 -0.344628 -0.337118 -0.334219 -0.327999 -0.324789 -0.318218 -0.304438 -0.299891 -0.298619 -0.296823 -0.293937 -0.292336 -0.285134 -0.280461 -0.250328 -0.231738 -0.231079 -0.212102 -0.202896 -0.188826 -0.044779 -0.042049 -0.038148 -0.023938 0.029325 0.030083 0.045963 0.048483 0.079746 0.083604 0.095329 0.098673 0.105521 0.107564 0.113381 0.119581 0.136281 0.143715 0.146280 0.148654 0.152926 0.156931 0.158153 0.164334 0.167421 0.171391 0.174701 0.180508 0.182067 0.187254 0.190613 0.196794 0.200401 0.207657 0.211673 0.218209 0.220044 0.224200 0.239472 0.248192 0.252806 0.256443 0.261659 0.274756 0.276569 0.294511 0.299687 0.302309 0.309135 0.311339 0.314648 0.317665 0.322270 0.325668 0.332768 0.346191 0.346677 0.350985 0.355688 0.367605 0.370641 0.373165 0.375645 0.387115 0.391762 0.402009 0.407516 0.414365 0.418099 0.419977 0.421501 0.432257 0.435720 0.449736 0.452847 0.456674 0.459392 0.468088 0.470897 0.487256 0.496726 0.501129 0.514774 0.520715 0.530867 0.540481 0.545090 0.567743 0.576766 0.585780 0.587212 0.608313 0.617503 0.630753 0.631778 0.644725 0.651064 0.664283 0.669140 0.687916 0.705972 0.707653 0.712504 0.717946 0.742140 0.754470 0.763991 0.780796 0.812112 0.845040 0.871858 0.875465 0.887046 0.907688 0.916022 0.927701 0.941894 0.946940 0.956514 0.974752 0.981839 0.997098 1.026789 1.038877 1.049507 1.054146 1.057720 1.079525 1.085716 1.097918 1.103671 1.129699 1.131324 1.148185 1.155002 1.161238 1.177540 1.201903 1.206876 1.221074 1.255424 1.263822 1.275195 1.311101 1.373484 1.377013 1.395175 1.417465 1.464310 1.494418 1.717386 1.722323 1.742310 22.282847 22.366300 22.497335 22.552332 22.573587 22.574327 22.585735 22.591231 22.617776 22.651683 22.667637 22.688202 22.691813 22.702648 22.706868 22.714035 22.779410 22.787304 41.517352 41.517683 41.567235 29.116956 29.116953 29.117248 15.957377 15.957384 15.956995 15.956024 15.954613 15.954590 15.953267 15.953839 15.954654 15.954849 15.954471 15.954669 15.954329 15.954715 15.956360 15.956360 15.957396 15.957396 2.582582 2.582520 2.259344 1.530283 1.566858 1.489611 1.655891 1.602572 1.612875 1.603190 1.635088 1.733359 1.620525 1.438958 1.525035 1.517376 1.578308 1.734316 1.355010 1.414785 1.602561 1.424198 1.255914 1.420308 1.433097 1.221581 1.252511 1.251134 1.062492 1.171167 1.193379 1.135565 1.420344 1.349287 1.457819 1.616997 1.311197 1.431569 1.496163 1.662239 1.598581 1.527797 1.457136 1.538988 1.559233 1.614318 1.269470 1.369973 1.452570 1.753966 1.135155 1.155411 2.304791 1.674423 1.683988 1.342270 1.414452 1.628591 1.660725 1.479587 1.472224 2.226267 2.114637 1.265656 1.336381 1.637433 1.719773 1.229211 1.223632 1.194025 1.231996 1.526713 1.512471 1.299777 1.303142 1.292189 1.567030 1.358492 1.327632 1.411717 1.107494 1.163435 1.266004 1.639581 1.203568 1.347992 1.244256 1.180647 1.096604 1.270737 1.485541 1.254218 1.326383 1.588512 1.149757 1.329389 1.589522 1.415720 1.567598 1.399638 1.420863 1.563899 1.648973 1.351388 1.556593 1.530341 1.716277 1.674991 1.249564 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13268 0.85896 0.96736 0.98617 1.20312 1.16962 0.94753 0.39012 0.36737 0.29890 1.13231 0.85944 0.94876 0.89933 1.04954 1.29938 1.10440 0.31475 0.51816 0.30738 1.13231 0.85944 0.94862 0.89937 1.00859 1.28752 1.15741 0.26306 0.50248 0.37588 1.17446 0.81367 0.74997 0.58987 0.89586 0.89958 0.72473 -0.06673 -0.03798 0.09696 1.17446 0.81367 0.74998 0.58996 0.89501 0.90052 0.72461 -0.06661 -0.03652 0.09749 1.17426 0.81410 0.72264 0.67205 0.92677 0.84484 0.90084 0.18649 0.07646 0.14578 1.17426 0.81410 0.72257 0.67260 0.92740 0.84436 0.90079 0.18663 0.07495 0.14601 1.17433 0.81386 0.74662 0.46829 0.89233 0.80925 0.90544 -0.16749 0.19975 -0.21862 1.17433 0.81386 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-0.000000094 -0.000004607 -0.000011290 0.000001952 -0.000000474 0.000012025 0.000000738 -0.000028926 -0.000019455 0.000007773 0.000022001 264.19079999999985 AuxInfo=1/0/N:10,11,6,7,12,14,13,15,16,18,17,19,8,9,20,21,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s4;s5;s6;s7;s8;s9;s8;s9;s12;s13;s14;s15;s2s16s18;s3s17s19;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000153320 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:10,11,6,7,12,14,13,15,16,18,17,19,8,9,20,21,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s4;s5;s6;s7;s8;s9;s8;s9;s12;s13;s14;s15;s2s16s18;s3s17s19;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26545.inp" -scrdir="/scratch/" chk=000153320-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153320 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000035 0.014446 0.003464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.458326e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1622.2777810594 250 584 250 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:10,11,6,7,12,14,13,15,16,18,17,19,8,9,20,21,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s4;s5;s6;s7;s8;s9;s8;s9;s12;s13;s14;s15;s2s16s18;s3s17s19;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.523586 0.000000 6.554802 12.187210 0.000000 1.519347 5.755597 6.679585 0.000000 1.519176 6.673389 5.754666 1.535167 0.000000 2.551965 6.552694 6.398151 1.529406 2.658461 0.000000 2.552590 6.383272 6.532168 2.658518 1.529536 4.023337 0.000000 2.546922 4.245426 8.083599 1.510441 2.639828 2.570210 3.066716 0.000000 2.546203 8.088775 4.245044 2.640030 1.510145 3.067392 2.569558 3.979145 0.000000 3.170431 6.587962 7.527013 2.552129 3.866913 1.545585 5.181216 3.143161 4.388063 0.000000 3.172776 7.491622 6.579622 3.868040 2.552448 5.181876 1.545580 4.388907 3.141260 6.219959 0.000000 3.856101 3.751714 8.594298 2.541341 3.579451 3.148664 3.844694 1.417329 4.734316 3.794275 5.320976 0.000000 3.858470 8.621862 3.697799 3.580497 2.544620 3.843696 3.153159 4.735350 1.420484 5.319332 3.797893 5.137586 0.000000 2.891544 3.699334 9.111473 2.550444 3.440882 3.677838 3.554938 1.418669 4.904067 3.828636 4.557483 2.437391 5.829346 0.000000 2.888409 9.102859 3.752781 3.441298 2.546324 3.560130 3.670645 4.903522 1.415359 4.561203 3.818055 5.827311 2.437411 5.666742 0.000000 5.001079 2.479427 9.971982 3.843990 4.833722 4.474452 4.823476 2.462336 6.076977 4.860948 6.220702 1.411574 6.449290 2.822044 7.182866 0.000000 5.002046 10.001200 2.402647 4.833904 3.844740 4.823756 4.474531 6.076438 2.464176 6.220381 4.859761 6.447515 1.408267 7.183378 2.825611 7.775266 0.000000 4.294874 2.403405 10.422809 3.848216 4.731448 4.860105 4.597123 2.462208 6.210534 4.882350 5.580325 2.823566 7.016620 1.408510 7.050889 2.453460 8.399322 0.000000 4.294764 10.424905 2.479914 4.734061 3.846379 4.604194 4.854538 6.212471 2.459980 5.586887 4.872384 7.016773 2.820025 7.053985 1.411635 8.401427 2.453578 8.431151 0.000000 5.172690 1.406885 10.808276 4.350106 5.303511 5.181360 5.140324 2.839826 6.707272 5.320477 6.331119 2.442975 7.280689 2.438855 7.709671 1.416110 8.657009 1.413553 9.026576 0.000000 5.173494 10.826130 1.406872 5.305137 4.349405 5.144661 5.177806 6.708079 2.839469 6.335178 5.313866 7.279798 2.437846 7.711759 2.443660 8.658061 1.414287 9.025674 1.415378 9.443667 0.000000 2.736339 7.605439 5.397164 2.160214 2.701635 1.103532 4.201027 3.496683 2.544823 2.182739 5.168317 4.122678 3.312503 4.566744 2.750539 5.494141 4.063999 5.833429 3.622077 6.218820 4.191783 0.000000 3.482906 6.418049 6.629528 2.159661 3.233816 1.108406 4.424978 2.798627 3.567324 2.185665 5.751632 2.838862 3.968149 4.094409 4.275711 4.136194 4.915892 5.082934 5.173975 5.097174 5.447599 1.775942 0.000000 2.736414 5.372949 7.587153 2.702374 2.160508 4.201876 1.103519 2.545074 3.496418 5.168492 2.182311 3.315970 4.127524 2.743115 4.560092 4.064949 5.494763 3.613731 5.828841 4.187401 6.216174 4.636581 4.564521 0.000000 3.483025 6.634618 6.372585 3.232642 2.159611 4.423918 1.108435 3.564773 2.798698 5.750248 2.185576 3.968139 2.843569 4.268790 4.088577 4.914374 4.136227 5.165137 5.077778 5.441687 5.093366 4.562493 4.580967 1.776263 0.000000 2.851986 6.993637 7.567740 2.805680 3.908232 2.189295 5.216597 3.515385 4.430252 1.104583 6.020630 4.466600 5.568845 3.892415 4.343477 5.500877 6.439297 5.036962 5.412039 5.737254 6.369785 2.539593 3.103176 5.225629 5.951165 0.000000 3.603167 5.691693 8.504812 2.831775 4.321265 2.204605 5.428964 2.847843 5.110310 1.104675 6.559865 3.335506 6.003028 3.352068 5.459728 4.158174 7.026036 4.165392 6.570208 4.512387 7.274503 3.109885 2.550033 5.192666 5.993831 1.787766 0.000000 4.146155 7.407713 7.595802 3.509302 4.730969 2.193714 6.119213 4.145624 4.995858 1.104956 7.158864 4.591354 5.794732 4.896682 5.033309 5.627743 6.512640 5.875080 5.846872 6.192603 6.534792 2.515416 2.530113 6.186184 6.604597 1.789874 1.788606 0.000000 2.854993 7.515592 7.007686 3.910399 2.806028 5.218143 2.189314 4.432826 3.512966 6.021403 1.104605 5.571293 4.469697 4.342305 3.881040 6.440776 5.499642 5.407924 5.026796 6.367540 5.730992 5.226460 5.953305 2.539170 3.103148 5.641844 6.352928 6.992751 0.000000 3.606642 8.477643 5.682730 4.322717 2.832675 5.429972 2.204621 5.111125 2.846315 6.560349 1.104676 6.003728 3.338356 5.457436 3.342072 7.025920 4.156421 6.564560 4.154378 7.270671 4.504660 5.192905 5.995312 3.109570 2.549417 6.352814 7.054261 7.398982 1.788359 0.000000 4.147827 7.554861 7.388072 4.731385 3.509322 6.119345 2.193371 4.995617 4.144092 7.158410 1.104895 5.796446 4.595535 5.026597 4.886287 6.512043 5.626843 5.837153 5.864775 6.528406 6.185648 6.185587 6.605444 2.514203 2.530003 6.991607 7.397956 8.129324 1.789580 1.788491 0.000000 4.228762 4.639718 8.052897 2.753966 3.671955 2.994616 4.084964 2.183204 4.533796 3.887198 5.622861 1.096241 4.683006 3.436237 5.682569 2.166064 5.894656 3.919744 6.725258 3.431042 6.812309 3.845049 2.347145 3.813732 3.982266 4.716841 3.614186 4.499866 6.012613 6.142538 6.148460 0.000000 4.229973 8.090383 4.563982 3.669792 2.756482 4.079026 3.001506 4.531755 2.185004 5.616991 3.894630 4.680288 1.096350 5.681634 3.435105 5.893627 2.162569 6.722637 3.916323 6.810671 3.426007 3.805374 3.976173 3.851945 2.355371 6.006974 6.137828 6.141804 4.723180 3.620826 4.508649 4.151758 0.000000 2.472340 4.579466 8.980311 2.739485 3.398048 3.898637 3.564047 2.165635 4.815013 3.924762 4.242152 3.423575 5.926734 1.094538 5.354725 3.916495 7.226339 2.177921 6.764202 3.435324 7.583133 4.625640 4.562469 2.873290 4.482209 3.677175 3.625497 5.020451 3.778555 5.131566 4.775440 4.334392 5.952779 0.000000 2.469232 8.956583 4.654614 3.400139 2.735513 3.572381 3.890468 4.815807 2.163355 4.249352 3.912482 5.925565 3.424515 5.355990 1.094511 7.226434 3.920037 6.762070 2.181838 7.581681 3.440501 2.885001 4.491479 4.617538 4.555968 3.783369 5.136244 4.786098 3.663154 3.614768 5.007948 5.954218 4.334016 4.868357 0.000000 5.980677 2.746371 10.489861 4.719668 5.666951 5.179650 5.627012 3.454256 6.796413 5.605047 7.065928 2.179279 6.985145 3.920086 7.963816 1.098054 8.253648 3.450459 9.106123 2.187986 9.230985 6.171459 4.639110 4.929370 5.541754 6.359054 4.894274 6.242003 7.385919 7.824666 7.302666 2.491427 6.318829 5.014510 8.101683 0.000000 5.989100 10.551410 2.595558 5.678526 4.732278 5.634385 5.196537 6.811128 3.462551 7.070383 5.616516 7.002342 2.189153 7.978594 3.919453 8.274108 1.094007 9.120660 3.436895 9.249349 2.167097 4.930787 5.553129 6.190342 4.660170 7.387005 7.832763 7.305352 6.367387 4.901758 6.256150 6.339631 2.510423 8.113129 5.013922 8.633804 0.000000 4.928028 2.596303 11.256737 4.737138 5.526333 5.772641 5.294312 3.460126 7.022658 5.645988 6.060476 3.917405 7.909335 2.188590 7.769153 3.436647 9.289354 1.094008 9.172233 2.165996 9.851935 6.712835 6.089213 4.272918 5.944184 5.647188 4.909355 6.640946 5.749860 7.096103 6.224282 5.013503 7.658506 2.534056 7.374659 4.343645 10.046234 0.000000 4.909532 11.238840 2.746619 5.516615 4.723866 5.291954 5.756644 7.012256 3.451708 6.054162 5.623263 7.900571 3.918137 7.756660 2.178876 9.282056 3.450362 9.156975 1.098126 9.840359 2.186811 4.273689 5.947853 6.695680 6.078610 5.737014 7.088284 6.224018 5.619161 4.888662 6.618845 7.655341 5.014440 7.358578 2.516285 10.025116 4.343612 9.837397 0.000000 7.137939 0.989295 12.470995 6.210794 7.141234 6.897326 6.859692 4.719256 8.488561 7.001799 8.060655 3.941868 8.885798 4.421980 9.574253 2.542342 10.236753 3.244945 10.847328 1.987730 11.142949 7.953967 6.606098 5.901358 6.971063 7.530934 6.099240 7.740084 8.189494 9.004601 8.109884 4.657285 8.268523 5.384292 9.516756 2.386826 10.703025 3.568393 11.704920 0.000000 6.819756 12.733796 0.989312 7.097118 6.210701 6.760821 7.065540 8.555397 4.717492 7.744664 7.000692 9.172207 4.419704 9.510574 3.941714 10.567402 3.243866 10.862780 2.541957 11.339639 1.986507 5.706893 7.101926 8.110673 7.032700 7.672490 8.773100 7.765967 7.296961 6.089836 7.851191 8.688633 5.371181 9.285045 4.676200 11.141527 3.567564 11.651815 2.386204 13.067328 0.000000 C18H20O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:10,11,6,7,12,14,13,15,16,18,17,19,8,9,20,21,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s4;s5;s6;s7;s8;s9;s8;s9;s12;s13;s14;s15;s2s16s18;s3s17s19;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7067349 0.1472497 0.1408056 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= 13861 NPrTT= 70626 LenC2= 12153 LenP2D= 38960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.60D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 238 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -921.970121558822 -922.084451657212 -0.114330098390 -922.321435039481 -0.236983382269 -922.327127797399 -0.005692757918 -922.347666767717 -0.020538970318 -922.349026421100 -0.001359653384 -922.349137137123 -0.000110716022 -922.349148098872 -0.000010961749 -922.349225443232 -0.000077344361 -922.349225352232 0.000000091001 -922.349225813643 -0.000000461412 -922.349225901751 -0.000000088108 -922.349225923483 -0.000000021732 -922.349225924174 -0.000000000691 -922.349225924286 -0.000000000112 -922.349225924266 0.000000000020 -922.349225924 16 9.177085173732e+02 -5.394241111841e+03 1.931905587484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500328548. IVT= 211048 IEndB= 211048 NGot= 2818572288 MDV= 2326150241 LenX= 2326150241 LenY= 2326087300 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129583. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 5.27D+02 1.48D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.13D+02 2.81D+00. 123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 4.23D-01 5.80D-02. 123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.88D-04 9.85D-04. 78 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.82D-08 9.40D-06. 6 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.23D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.09D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 578 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.787 14.190 142.928 -4.069 -0.174 178.221 495.997 42.131 218.680 -1.615 0.410 393.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3401.400S Fri Sep 1 11:33:26 2017 -18.79513 -18.79505 -18.76277 -9.97076 -9.97067 -9.95882 -9.95865 -9.91403 -9.91352 -9.91244 -9.91241 -9.91203 -9.91155 -9.90737 -9.90715 -9.90529 -9.90487 -9.89469 -9.89414 -9.87689 -9.87628 -0.97233 -0.97227 -0.95433 -0.78120 -0.77945 -0.71038 -0.70963 -0.68266 -0.68159 -0.67786 -0.66925 -0.60922 -0.58771 -0.57124 -0.56274 -0.55585 -0.54412 -0.51250 -0.49940 -0.49515 -0.49311 -0.45110 -0.43787 -0.42450 -0.42006 -0.40339 -0.40087 -0.39268 -0.38444 -0.38123 -0.37916 -0.37641 -0.36113 -0.35734 -0.35610 -0.34463 -0.33712 -0.33422 -0.32800 -0.32479 -0.31822 -0.30444 -0.29989 -0.29862 -0.29682 -0.29394 -0.29234 -0.28513 -0.28046 -0.25033 -0.23174 -0.23108 -0.21210 -0.20290 -0.18883 -0.04478 -0.04205 -0.03815 -0.02394 0.02933 0.03008 0.04596 0.04848 0.07975 0.08360 0.09533 0.09867 0.10552 0.10756 0.11338 0.11958 0.13628 0.14372 0.14628 0.14865 0.15293 0.15693 0.15815 0.16433 0.16742 0.17139 0.17470 0.18051 0.18207 0.18725 0.19061 0.19679 0.20040 0.20766 0.21167 0.21821 0.22004 0.22420 0.23947 0.24819 0.25281 0.25644 0.26166 0.27476 0.27657 0.29451 0.29969 0.30231 0.30913 0.31134 0.31465 0.31766 0.32227 0.32567 0.33277 0.34619 0.34668 0.35099 0.35569 0.36760 0.37065 0.37316 0.37565 0.38712 0.39176 0.40201 0.40752 0.41437 0.41810 0.41998 0.42150 0.43226 0.43572 0.44974 0.45285 0.45667 0.45940 0.46809 0.47090 0.48726 0.49672 0.50113 0.51478 0.52072 0.53087 0.54048 0.54509 0.56774 0.57677 0.58578 0.58721 0.60831 0.61750 0.63075 0.63178 0.64472 0.65107 0.66428 0.66914 0.68792 0.70597 0.70765 0.71250 0.71795 0.74214 0.75447 0.76399 0.78079 0.81211 0.84504 0.87186 0.87547 0.88705 0.90769 0.91602 0.92770 0.94189 0.94694 0.95652 0.97475 0.98184 0.99710 1.02679 1.03888 1.04951 1.05415 1.05772 1.07953 1.08572 1.09792 1.10367 1.12970 1.13132 1.14819 1.15500 1.16124 1.17754 1.20190 1.20687 1.22107 1.25542 1.26382 1.27519 1.31110 1.37348 1.37701 1.39517 1.41747 1.46431 1.49442 1.71739 1.72232 1.74231 22.28285 22.36630 22.49733 22.55233 22.57359 22.57433 22.58574 22.59123 22.61778 22.65168 22.66764 22.68820 22.69181 22.70265 22.70687 22.71404 22.77941 22.78730 41.51735 41.51768 41.56724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.321827 -0.433437 -0.434691 0.159647 0.157408 -0.464272 -0.463638 0.376285 0.375022 -0.707867 -0.707870 -0.394137 -0.393474 -0.370482 -0.368776 -0.391904 -0.353191 -0.344419 -0.383211 0.278045 0.277445 0.238950 0.205877 0.239920 0.206260 0.234819 0.228121 0.214929 0.234570 0.227625 0.215873 0.230869 0.231979 0.277362 0.275783 0.218095 0.249818 0.251301 0.219971 0.353081 0.354142 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 O O O C C C C C C C C C C C C C C C C C C -0.321827 -0.080356 -0.080549 0.159647 0.157408 -0.019446 -0.017458 0.376285 0.375022 -0.029998 -0.029803 -0.163268 -0.161495 -0.093119 -0.092993 -0.173808 -0.103373 -0.093118 -0.163240 0.278045 0.277445 0.00000 1.57878850e-01 3.53742999e-01 7.26441197e-01 2.97786788e+02 1.41897416e+01 1.42928003e+02 -4.06929266e+00 -1.73729473e-01 1.78220612e+02 -9.3749 -3.1975 0.0004 0.0008 0.0009 6.3506 32.7053 34.6099 37.8114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7044 34.5444 37.8017 43.3693 59.8701 73.0700 78.7609 144.1914 152.0518 175.4642 175.6781 190.1318 200.4475 227.7483 262.0415 316.1695 329.9278 346.3190 358.6845 360.1978 362.3903 376.6190 379.0589 411.2658 411.6025 432.8574 452.8730 491.1313 509.3389 529.2336 545.4088 604.0071 628.0949 629.7879 634.9828 686.7754 727.8485 733.9547 751.9819 774.5854 799.6576 804.2848 805.3377 814.7175 829.3188 836.3701 853.0875 857.6546 927.5275 933.6605 942.7848 953.3178 964.4082 978.8077 1002.0642 1003.6553 1012.9329 1068.0563 1078.3923 1081.3933 1097.7207 1103.5321 1106.0870 1110.3768 1142.9356 1144.7802 1175.3079 1178.4902 1232.5158 1240.3836 1242.7706 1245.6891 1250.6562 1292.6449 1303.1509 1307.2221 1316.5724 1331.0540 1363.3022 1383.7862 1384.3379 1387.2564 1388.6541 1418.7589 1419.5019 1463.0938 1463.5707 1474.4480 1474.5852 1487.9435 1488.2248 1501.8758 1502.3879 1592.1973 1593.0297 1623.7825 1625.5936 2984.8835 2985.1741 2986.9075 2987.8518 3058.1355 3058.3233 3082.3918 3082.7580 3089.8029 3089.9618 3111.4199 3113.3831 3128.5709 3138.3789 3151.7422 3160.2562 3169.9788 3173.2534 3581.9478 3582.1793 4.1510 3.8075 4.6019 5.1823 2.8803 3.6745 2.5364 3.3799 4.4943 2.8626 4.0049 2.2858 1.4165 1.6386 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