Gaussian 09 GINC-KIMIK2026 CBGUSER 000087633 EM64L-G09RevD.01 15-Jun-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 258.24019999999985 0 1 AuxInfo=1/0/N:17,18,19,15,16,12,13,14,10,11,7,8,9,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(9,10)(11,12)(16,17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44SiOOONC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s2;s3;s4;s5;s5;s12;s13;s14;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10769.inp" -scrdir="/scratch/" chk=000087633.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 000087633 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 28 16 16 16 14 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 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 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 2 3 4 6 12 13 14 9 15 16 7 8 10 20 11 21 10 11 22 23 17 24 25 18 26 27 19 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.6688 1.6686 1.6674 1.8753 1.4207 1.4205 1.4204 1.4104 1.4493 1.4495 1.3889 1.3889 1.3948 1.0873 1.3949 1.0868 1.3949 1.3948 1.0862 1.0863 1.5138 1.0966 1.097 1.5139 1.0971 1.0966 1.5139 1.0971 1.0971 1.096 1.095 1.0958 1.0959 1.095 1.0958 1.0937 1.0951 1.0951 1.0935 1.0951 1.095 1.0951 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 9 9 15 1 1 7 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 2 2 2 17 17 24 3 3 3 18 18 26 4 4 4 19 19 28 5 5 5 30 30 31 5 5 5 33 33 34 12 12 12 36 36 37 13 13 13 39 39 40 14 14 14 42 42 43 1 1 1 1 1 1 2 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 6 4 6 6 12 13 14 15 16 16 7 8 8 10 20 20 11 21 21 10 11 11 9 22 22 9 23 23 17 24 25 24 25 25 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 110.4342 111.5056 107.3223 111.5266 107.3133 108.5373 120.0608 120.062 119.5702 120.427 120.4189 119.151 119.5766 119.5786 120.8448 119.5812 121.7493 118.6693 119.5822 122.1891 118.2285 119.9921 119.9994 120.0085 119.9913 118.1311 121.8734 119.992 118.1568 121.8471 109.0057 110.6643 110.3012 108.8445 109.1676 108.8269 109.0103 110.3045 110.6685 109.1593 108.8401 108.8272 109.0063 110.3419 110.3456 109.1367 109.1324 108.8535 111.4727 110.7617 111.1577 109.1341 106.6788 107.4652 111.4981 110.7584 111.1115 109.1582 106.6551 107.4892 110.9592 110.6221 110.6255 108.802 108.807 106.9104 110.9668 110.6221 110.6236 108.8084 108.8078 106.8968 110.6192 110.6237 110.9633 106.8935 108.813 108.8132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 3 6 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 15 15 16 16 9 9 9 16 16 16 9 9 9 15 15 15 1 1 8 8 1 1 7 7 6 6 20 20 6 6 21 21 5 5 11 11 5 5 10 10 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 12 12 12 13 13 13 14 14 14 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 13 13 13 14 14 14 7 8 7 8 7 8 17 24 25 18 26 27 19 28 29 10 11 10 11 30 31 32 30 31 32 33 34 35 33 34 35 10 20 10 20 11 21 11 21 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 176.6635 -58.7481 59.9922 -176.6751 58.7484 -59.9982 -61.9897 61.9842 179.9979 59.3508 -120.6359 -59.3541 120.6592 179.9884 0.0017 -179.9985 -60.3273 60.1546 -179.9951 -60.1535 60.3337 -179.9985 -60.1645 60.1704 -149.9847 29.997 29.3703 -150.648 42.2731 -79.4498 161.1511 -137.09 101.1871 -18.212 42.1743 -79.5947 161.0084 -138.4626 99.7685 -19.6284 -179.9905 -0.1547 -0.004 179.8318 179.9912 -0.1689 0.0047 179.8447 -0.0011 179.2664 -179.8419 -0.5744 -0.0003 179.2731 -179.8466 -0.5732 179.9871 0.7478 0.0054 -179.2339 -179.9864 0.7677 -0.0047 -179.2506 -179.9189 -59.0611 59.2147 59.2884 -179.8538 -61.578 -59.3732 61.4846 179.7603 179.9199 -59.2091 59.0486 59.3724 -179.7566 -61.4989 -59.2822 61.5889 179.8465 59.126 -59.1257 179.9985 -61.451 -179.7027 59.4215 179.7049 61.4532 -59.4226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 264 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 44 44 44 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= 14196 NPrTT= 69851 LenC2= 12458 LenP2D= 37957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.94D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00140 0.00191 0.00546 0.00584 0.00590 0.00846 0.01062 0.01168 0.01196 0.01718 0.01871 0.02034 0.02114 0.02119 0.02153 0.02177 0.02191 0.02200 0.02231 0.02379 0.02444 0.03432 0.05380 0.05408 0.05415 0.05745 0.05748 0.05754 0.05758 0.05779 0.05799 0.05814 0.05883 0.05915 0.07231 0.07264 0.07336 0.07539 0.07977 0.09147 0.10819 0.11151 0.11213 0.11457 0.13025 0.13252 0.13632 0.13686 0.13822 0.15255 0.15949 0.15991 0.15998 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16015 0.16018 0.16033 0.16088 0.16125 0.16142 0.16242 0.16523 0.17023 0.19790 0.21311 0.21932 0.21979 0.22001 0.22070 0.23042 0.24253 0.24809 0.25001 0.25573 0.29134 0.30951 0.30975 0.31300 0.31926 0.34000 0.34003 0.34006 0.34027 0.34056 0.34060 0.34108 0.34137 0.34153 0.34180 0.34228 0.34231 0.34235 0.34237 0.34239 0.34240 0.34392 0.34404 0.34416 0.34555 0.34594 0.35114 0.35167 0.35423 0.35584 0.36599 0.38510 0.39220 0.39811 0.40002 0.41026 0.41708 0.42362 0.42412 0.43410 0.46427 0.46878 0.47463 0.48039 0.50588 RFO step: Lambda=-3.24756461D-08. 1 2 0.00080397 0.00000071 0.00000027 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.25979 3.26065 3.26377 3.53954 2.77701 2.77770 2.77707 2.64086 2.77463 2.77437 2.68962 2.68689 2.65685 2.07468 2.65686 2.07121 2.70859 2.70832 2.06685 2.06698 2.89003 2.09890 2.09752 2.88952 2.09829 2.09906 2.88933 2.09634 2.09655 2.09576 2.09627 2.08125 2.09601 2.09641 2.08129 2.09114 2.08561 2.08547 2.09106 2.08548 2.08555 2.08617 2.08607 2.09079 1.75214 1.94456 1.99783 1.94528 1.99729 1.83094 2.16394 2.15322 2.17412 2.09557 2.09637 2.09125 2.11150 2.12357 2.04811 2.12550 2.09120 2.06648 2.12453 2.07567 2.08298 2.11522 2.11614 2.05183 2.10738 2.07413 2.10167 2.10901 2.07311 2.10107 1.88106 1.92397 1.91056 1.93454 1.93072 1.88321 1.87980 1.91467 1.92108 1.93168 1.93416 1.88273 1.88663 1.90875 1.91450 1.93549 1.93779 1.88067 1.95015 1.95283 1.90996 1.88254 1.88270 1.88313 1.95126 1.95287 1.91001 1.88213 1.88225 1.88270 1.92972 1.92385 1.92594 1.89711 1.89899 1.88735 1.92995 1.92526 1.92407 1.89844 1.89786 1.88740 1.92580 1.92695 1.92906 1.88958 1.89537 1.89616 2.92804 -1.29349 0.78026 -3.08382 1.13825 -0.93566 -0.93894 1.00259 -3.10988 1.04906 -2.08840 -0.96003 2.18570 -3.09737 0.04835 -2.87613 -0.76272 1.30616 3.00473 -1.17477 0.89428 3.01577 -1.15845 0.90059 -3.13064 0.01042 0.00856 -3.13357 1.03800 -1.07499 3.12199 -2.10120 2.06899 -0.01722 1.04638 -1.06690 3.13055 -2.09760 2.07231 -0.01343 -3.13544 0.00624 0.00220 -3.13931 3.13611 -0.00695 -0.00149 3.13863 -0.00062 3.13949 3.14089 -0.00219 -0.00079 3.13959 -3.14090 -0.00053 3.13940 -0.00068 -0.00167 3.14143 -3.13871 0.00412 0.00236 -3.13799 -3.11940 -1.02139 1.06207 1.05699 -3.12819 -1.04473 -1.03124 1.06677 -3.13296 3.12787 -1.05459 1.02864 1.03492 3.13565 -1.06431 -1.05309 1.04765 3.13087 1.03358 -1.05453 3.13025 -1.05864 3.13643 1.03802 3.13425 1.04614 -1.05227 0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 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0.00005 -0.00009 -0.00005 -0.00006 0.00007 -0.00002 0.00001 -0.00001 -0.00003 -0.00003 0.00005 -0.00006 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00081 0.00100 0.00098 -0.00094 -0.00089 -0.00094 0.00075 0.00084 0.00074 0.00029 0.00029 0.00033 0.00033 0.00018 0.00017 -0.00044 -0.00044 -0.00045 0.00090 0.00093 0.00092 -0.00020 -0.00021 -0.00023 -0.00052 -0.00037 -0.00033 -0.00018 0.00062 0.00060 0.00064 0.00044 0.00042 0.00046 0.00028 0.00028 0.00032 0.00046 0.00047 0.00050 0.00002 0.00004 0.00003 0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00009 0.00007 -0.00005 -0.00007 -0.00010 -0.00011 0.00005 0.00003 0.00004 0.00004 0.00006 0.00008 0.00007 0.00009 -0.00001 -0.00002 0.00000 0.00017 0.00014 0.00015 0.00018 0.00015 0.00017 0.00010 0.00007 0.00009 -0.00009 -0.00011 -0.00011 -0.00016 -0.00019 -0.00018 0.00000 -0.00002 -0.00002 3.25993 3.26069 3.26363 3.53951 2.77717 2.77779 2.77682 2.64083 2.77461 2.77437 2.68962 2.68691 2.65685 2.07468 2.65685 2.07121 2.70859 2.70834 2.06685 2.06698 2.89002 2.09889 2.09752 2.88951 2.09828 2.09906 2.88937 2.09636 2.09657 2.09577 2.09627 2.08125 2.09601 2.09640 2.08129 2.09115 2.08560 2.08547 2.09106 2.08548 2.08554 2.08617 2.08607 2.09079 1.75217 1.94442 1.99789 1.94548 1.99709 1.83097 2.16352 2.15304 2.17484 2.09563 2.09636 2.09119 2.11146 2.12362 2.04810 2.12550 2.09119 2.06650 2.12454 2.07565 2.08300 2.11519 2.11616 2.05183 2.10739 2.07413 2.10166 2.10900 2.07313 2.10105 1.88103 1.92394 1.91051 1.93458 1.93076 1.88324 1.87976 1.91465 1.92103 1.93173 1.93418 1.88276 1.88672 1.90881 1.91455 1.93541 1.93775 1.88060 1.95022 1.95282 1.90997 1.88252 1.88267 1.88310 1.95131 1.95281 1.91003 1.88213 1.88225 1.88269 1.92973 1.92385 1.92595 1.89710 1.89897 1.88736 1.92994 1.92524 1.92410 1.89843 1.89786 1.88741 1.92578 1.92698 1.92904 1.88960 1.89537 1.89616 2.92885 -1.29249 0.78124 -3.08476 1.13736 -0.93659 -0.93819 1.00342 -3.10915 1.04935 -2.08811 -0.95970 2.18602 -3.09719 0.04853 -2.87658 -0.76316 1.30570 3.00563 -1.17384 0.89521 3.01557 -1.15867 0.90037 -3.13115 0.01005 0.00823 -3.13375 1.03863 -1.07438 3.12263 -2.10077 2.06941 -0.01676 1.04666 -1.06661 3.13087 -2.09714 2.07278 -0.01293 -3.13541 0.00628 0.00222 -3.13927 3.13608 -0.00697 -0.00152 3.13861 -0.00060 3.13952 3.14089 -0.00217 -0.00080 3.13960 -3.14092 -0.00053 3.13949 -0.00061 -0.00172 3.14136 -3.13880 0.00401 0.00241 -3.13797 -3.11935 -1.02135 1.06212 1.05707 -3.12811 -1.04464 -1.03125 1.06675 -3.13296 3.12803 -1.05445 1.02879 1.03510 3.13580 -1.06414 -1.05299 1.04771 3.13096 1.03350 -1.05464 3.13014 -1.05880 3.13625 1.03784 3.13425 1.04612 -1.05229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.003449 0.000804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.562984e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 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 2 3 4 6 12 13 14 9 15 16 7 8 10 20 11 21 10 11 22 23 17 24 25 18 26 27 19 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.725 1.7255 1.7271 1.873 1.4695 1.4699 1.4696 1.3975 1.4683 1.4681 1.4233 1.4218 1.4059 1.0979 1.406 1.096 1.4333 1.4332 1.0937 1.0938 1.5293 1.1107 1.11 1.5291 1.1104 1.1108 1.529 1.1093 1.1094 1.109 1.1093 1.1013 1.1092 1.1094 1.1014 1.1066 1.1037 1.1036 1.1065 1.1036 1.1036 1.104 1.1039 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 9 9 15 1 1 7 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 2 2 2 17 17 24 3 3 3 18 18 26 4 4 4 19 19 28 5 5 5 30 30 31 5 5 5 33 33 34 12 12 12 36 36 37 13 13 13 39 39 40 14 14 14 42 42 43 1 1 1 1 1 1 2 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 6 4 6 6 12 13 14 15 16 16 7 8 8 10 20 20 11 21 21 10 11 11 9 22 22 9 23 23 17 24 25 24 25 25 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 100.39 111.4148 114.467 111.4566 114.4361 104.9052 123.9848 123.3703 124.5681 120.0672 120.1129 119.8198 120.98 121.6717 117.3479 121.7822 119.8171 118.4007 121.7269 118.927 119.3461 121.193 121.2457 117.5612 120.7442 118.8388 120.4169 120.8374 118.7802 120.3824 107.7766 110.2354 109.4672 110.8411 110.622 107.9001 107.7044 109.7025 110.0697 110.6771 110.8192 107.8726 108.0957 109.3634 109.693 110.8956 111.0274 107.7542 111.7353 111.8891 109.4324 107.8613 107.8705 107.8952 111.7989 111.8911 109.4358 107.838 107.8451 107.8708 110.565 110.2283 110.3483 108.6965 108.8041 108.1372 110.5778 110.309 110.2413 108.7727 108.7391 108.1398 110.34 110.4063 110.5267 108.265 108.5964 108.6422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 3 6 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 15 15 16 16 9 9 9 16 16 16 9 9 9 15 15 15 1 1 8 8 1 1 7 7 6 6 20 20 6 6 21 21 5 5 11 11 5 5 10 10 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 12 12 12 13 13 13 14 14 14 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 12 12 13 13 13 14 14 14 7 8 7 8 7 8 17 24 25 18 26 27 19 28 29 10 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.24019999999985 AuxInfo=1/0/N:17,18,19,15,16,12,13,14,10,11,7,8,9,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(9,10)(11,12)(16,17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44SiOOONC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s2;s3;s4;s5;s5;s12;s13;s14;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.668759 0.000000 1.668642 2.741072 0.000000 1.667393 2.757721 2.757968 0.000000 6.063492 6.750832 6.750894 6.780478 0.000000 1.875314 2.857467 2.857212 2.878405 4.188178 0.000000 2.831451 3.374125 3.373885 4.163118 3.705045 1.388912 0.000000 2.831485 3.912555 3.912486 3.113430 3.705039 1.388919 2.415847 0.000000 4.653072 5.390617 5.390527 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AuxInfo=1/0/N:17,18,19,15,16,12,13,14,10,11,7,8,9,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(9,10)(11,12)(16,17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44SiOOONC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s2;s3;s4;s5;s5;s12;s13;s14;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.725006 0.000000 1.725459 2.650744 0.000000 1.727113 2.852041 2.853124 0.000000 6.158861 7.042629 7.050869 6.817657 0.000000 1.873042 3.026599 3.026449 2.855764 4.285867 0.000000 2.877237 3.614916 3.574465 4.200684 3.748156 1.423288 0.000000 2.885572 4.114057 4.151695 3.098770 3.749226 1.421843 2.430375 0.000000 4.761392 5.690499 5.696407 5.472464 1.397481 2.888388 2.468085 2.469106 0.000000 4.198721 4.937231 4.910994 5.320931 2.466216 2.471905 1.405944 2.817788 1.433325 0.000000 4.203861 5.316441 5.348724 4.493771 2.466730 2.469982 2.815869 1.405951 1.433183 2.451406 0.000000 2.822962 1.469533 4.071024 3.618128 7.001137 3.532040 4.024186 4.369618 5.751142 5.121535 5.399451 0.000000 2.815653 4.079079 1.469893 3.529637 7.120301 3.588753 4.066790 4.467722 5.858279 5.194734 5.516055 5.453126 0.000000 2.832437 3.453779 3.484418 1.469563 8.281599 4.286848 5.577133 4.548536 6.941038 6.758658 5.930333 4.229549 4.147540 0.000000 7.012549 7.989319 8.022183 7.359783 1.468270 5.179608 4.950650 4.282793 2.482906 3.808163 2.876901 7.876335 8.022904 8.779014 0.000000 7.009453 7.737350 7.722723 7.910608 1.468135 5.180680 4.282675 4.952153 2.483357 2.876758 3.808695 7.690271 7.789176 9.378833 2.540690 0.000000 4.074419 2.422954 4.949378 5.005380 8.061190 4.834140 5.023261 5.796258 6.884131 6.075371 6.734002 1.529339 6.397890 5.409892 9.039227 8.552129 0.000000 4.083427 4.988185 2.421908 4.917019 8.232354 4.915709 5.110155 5.911516 7.035728 6.199493 6.879782 6.422670 1.529069 5.307639 9.235033 8.711872 7.106871 0.000000 4.097340 4.781893 4.896664 2.427584 8.768941 5.194250 6.585272 5.053310 7.522249 7.607734 6.315724 5.284137 5.351882 1.528967 9.024993 10.004867 6.527179 6.573603 0.000000 3.005197 3.401667 3.320066 4.595370 4.620336 2.187468 1.097873 3.432942 3.451041 2.156463 3.913602 3.944844 3.940975 5.834790 5.918688 4.896743 4.670423 4.716753 7.019733 0.000000 3.003301 4.283897 4.344566 2.575450 4.629178 2.174973 3.425543 1.096036 3.456698 3.913818 2.165272 4.543499 4.640613 3.909517 4.908882 5.925751 6.053496 6.156490 4.155228 4.343551 0.000000 5.034282 5.595548 5.552597 6.301059 2.722566 3.449530 2.157858 3.911223 2.199557 1.093729 3.453137 5.750561 5.812051 7.710387 4.184772 2.529018 6.496141 6.617350 8.634101 2.455700 5.007251 0.000000 5.042344 6.185866 6.232562 5.021501 2.722893 3.447360 3.909376 2.157284 2.199115 3.453000 1.093799 6.189566 6.317484 6.379140 2.528958 4.184999 7.568917 7.723678 6.514718 5.007193 2.469713 4.376006 0.000000 2.986191 2.126554 4.382014 3.885576 6.024655 3.044324 3.363538 3.778466 4.843339 4.269538 4.606237 1.110688 5.638298 4.794028 6.907641 6.689894 2.186588 6.696832 5.741862 3.439843 4.130147 4.887656 5.407882 0.000000 3.196663 2.116305 4.589320 3.433093 7.449920 4.000270 4.758091 4.552707 6.212746 5.802398 5.633736 1.109962 5.921031 3.827020 8.154997 8.285797 2.183260 6.992567 4.648828 4.852410 4.474281 6.539853 6.273077 1.795405 0.000000 3.132047 4.520931 2.119904 3.261840 7.558712 4.015546 4.770159 4.619119 6.301890 5.853924 5.729548 5.862730 1.110366 3.660143 8.296319 8.377201 6.921963 2.184027 4.678534 4.823572 4.539900 6.585307 6.385911 6.107805 6.140118 0.000000 3.020485 4.445401 2.124851 3.832852 6.191611 3.154277 3.455024 3.930148 5.003194 4.391901 4.776815 5.681565 1.110777 4.744413 7.101683 6.829379 6.707876 2.186140 5.827240 3.473008 4.272085 4.990546 5.584831 5.648424 6.205286 1.795490 0.000000 3.140415 3.880078 3.205877 2.114539 8.764450 4.706572 5.903765 5.100952 7.412956 7.133232 6.478043 4.916739 3.631322 1.109334 9.323079 9.803873 5.981487 4.609454 2.185926 6.051153 4.545939 8.035511 6.974986 5.522404 4.678864 3.007926 4.398812 0.000000 3.039674 3.055438 3.741544 2.118799 8.743494 4.651397 5.838278 5.081299 7.385354 7.082568 6.466959 3.683636 4.695076 1.109446 9.318004 9.772913 4.673914 5.717200 2.187675 5.967188 4.546964 7.977447 6.982967 4.445920 3.193782 4.390336 5.364459 1.792229 0.000000 6.967537 7.833465 8.170938 7.170720 2.142845 5.209079 5.163823 4.188163 2.812502 4.167870 2.857232 7.555434 8.319221 8.544039 1.109028 3.289128 8.735503 9.621819 8.681347 6.172164 4.676575 4.670033 2.318564 6.576434 7.715164 8.535208 7.490804 9.199924 9.026763 0.000000 7.000095 8.171402 7.917131 7.184880 2.144945 5.237079 5.187745 4.215208 2.829205 4.186125 2.879710 8.211072 7.747001 8.565930 1.109297 3.279774 9.473440 8.975892 8.722211 6.195398 4.703179 4.683789 2.334678 7.326328 8.437099 7.906933 6.805031 9.040791 9.219218 1.793083 0.000000 8.049255 8.977189 9.011120 8.452554 2.108263 6.196300 5.829098 5.366797 3.388015 4.574284 3.962049 8.822614 8.981320 9.876640 1.101348 2.575580 9.914629 10.130338 10.122712 6.727246 6.010134 4.734695 3.617103 7.817194 9.134586 9.292409 8.021717 10.412796 10.404374 1.786768 1.787266 0.000000 6.974583 7.780912 7.443857 7.985187 2.143612 5.219072 4.196660 5.171923 2.817368 2.863815 4.172558 7.921721 7.369481 9.440456 3.288674 1.109161 8.753827 8.149985 10.163857 4.671791 6.183401 2.323944 4.672277 6.997291 8.600100 8.016983 6.364936 9.745498 9.870414 4.171585 3.761186 3.361190 0.000000 6.984935 7.469672 7.756148 8.013100 2.144908 5.231417 4.208345 5.184421 2.826762 2.874238 4.183843 7.282575 8.008573 9.462096 3.281024 1.109371 7.991419 8.895450 10.167589 4.682966 6.196568 2.330391 4.683306 6.249033 7.934558 8.676210 7.130650 9.935252 9.733753 3.763420 4.163582 3.338039 1.792984 0.000000 8.047181 8.795065 8.784263 8.860387 2.108204 6.197189 5.366676 5.830431 3.388364 3.961948 4.574823 8.693960 8.797296 10.329239 2.575561 1.101371 9.557097 9.722191 10.868868 5.998096 6.735989 3.617235 4.734882 7.668331 9.243803 9.343026 7.809239 10.774479 10.751674 3.361675 3.337121 2.133742 1.786606 1.787067 0.000000 4.955726 3.395871 5.983869 5.748819 8.325447 5.498884 5.652670 6.304443 7.249384 6.542232 7.117875 2.179989 7.416954 6.157857 9.234374 8.794900 1.106585 8.182045 7.118270 5.392031 6.549528 6.928706 7.879008 2.538638 2.525489 7.915800 7.664454 6.839151 5.393406 8.830958 9.757152 10.061343 9.111811 8.151770 9.740536 0.000000 4.378178 2.661752 5.034896 5.154109 9.006665 5.482882 5.795648 6.471900 7.774883 6.954474 7.532145 2.173507 6.504286 5.264338 9.971636 9.535834 1.103655 7.093729 6.410761 5.387727 6.611307 7.404473 8.354284 3.101245 2.532016 6.956967 6.983900 5.742054 4.385025 9.673873 10.337688 10.882025 9.685109 9.016230 10.559812 1.795986 0.000000 4.240531 2.682572 4.865691 5.474357 7.876008 4.841831 4.732676 5.960871 6.739785 5.749871 6.805044 2.174976 6.267406 6.011090 8.985603 8.195671 1.103582 6.824033 7.246414 4.178985 6.389856 6.007992 7.731103 2.529318 3.099682 6.945849 6.513355 6.457923 5.370946 8.795299 9.459581 9.807388 8.305822 7.582408 9.219493 1.797135 1.787245 0.000000 4.959683 6.019595 3.395303 5.631054 8.556963 5.596228 5.768028 6.442170 7.450009 6.710639 7.302219 7.440892 2.179879 6.015286 9.495247 9.019344 8.184012 1.106540 7.144643 5.463578 6.665977 7.100784 8.074313 7.656587 7.980867 2.527804 2.536837 5.248570 6.549105 9.966636 9.133957 10.351840 8.377333 9.314526 9.973674 9.249955 8.190839 7.896760 0.000000 4.290009 4.972081 2.677068 5.438870 8.054091 4.950354 4.847578 6.093019 6.903420 5.893524 6.961814 6.344254 2.174245 5.964106 9.182724 8.362857 6.869676 1.103590 7.316490 4.258909 6.509254 6.147987 7.892858 6.553829 7.062155 3.099993 2.529269 5.384261 6.250358 9.614141 9.030508 10.021353 7.747159 8.458945 9.388841 7.934706 6.921451 6.425070 1.796753 0.000000 4.360103 5.026638 2.663898 5.047880 9.140633 5.530890 5.848298 6.552817 7.888724 7.042110 7.641530 6.493511 2.173411 5.140389 10.130018 9.661022 7.063563 1.103624 6.438116 5.405350 6.683768 7.491225 8.474386 6.940453 6.992858 2.532073 3.101029 4.322215 5.431315 10.442782 9.884356 11.059755 9.146551 9.788169 10.691881 8.162445 6.879180 6.846911 1.796404 1.787256 0.000000 4.371326 5.382629 5.064278 2.675012 8.514375 5.218914 6.622335 4.893648 7.327998 7.539748 6.063121 5.978833 5.228819 2.174823 8.671162 9.796322 7.314244 6.497467 1.103954 7.152808 3.930928 8.589354 6.158013 6.298888 5.439919 4.425583 5.587099 2.534286 3.102799 8.389966 8.244844 9.759095 9.920179 10.077778 10.613106 7.935087 7.284867 7.952269 6.918634 7.315671 6.473516 0.000000 4.306982 4.828616 5.423621 2.685757 8.505066 5.179642 6.574310 4.884986 7.312097 7.503052 6.063517 5.022014 6.020171 2.175624 8.678129 9.777414 6.296431 7.327315 1.103901 7.091128 3.944164 8.546079 6.179414 5.389895 4.238696 5.462526 6.380696 3.102088 2.532703 8.212510 8.451964 9.762542 10.054370 9.891377 10.602206 6.735892 6.275334 7.104546 7.952437 7.977950 7.261711 1.789188 0.000000 4.974974 5.478003 5.589232 3.398872 9.874095 6.227369 7.595162 6.152577 8.620749 8.665740 7.422001 5.984272 6.034021 2.179032 10.125159 11.102210 7.084346 7.107895 1.106396 7.956174 5.261543 9.676009 7.610180 6.568661 5.288798 5.298834 6.633311 2.530781 2.538048 9.767683 9.808907 11.221744 11.246893 11.250420 11.972848 7.664646 6.812401 7.850671 7.660365 7.900895 6.819050 1.794949 1.795421 0.000000 0.4017317 0.1677694 0.1636188 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 69851 LenC2= 12348 LenP2D= 37302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.21D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 239 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1116.69759661539 -1116.84371681381 -0.146120198417 -1117.17748273910 -0.333765925290 -1117.18869115975 -0.011208420646 -1117.19804086432 -0.009349704578 -1117.19847648004 -0.000435615717 -1117.19850221837 -0.000025738327 -1117.19850726216 -0.000005043798 -1117.19856875426 -0.000061492100 -1117.19856908937 -0.000000335107 -1117.19856906441 0.000000024960 -1117.19856922157 -0.000000157163 -1117.19856922917 -0.000000007591 -1117.19856922958 -0.000000000410 -1117.19856922969 -0.000000000114 -1117.19856922970 -0.000000000012 -1117.19856923 16 1.113415509136e+03 -5.943885755244e+03 2.051713226828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14244295e+00 6.04878446e-02 7.12149467e-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 42 43 44 14 8 8 8 7 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 1 1 1 1 1 -0.050654005 -0.000219194 -0.004521249 0.021172046 -0.008660187 -0.023609725 0.021332647 0.004768679 -0.024608030 -0.011917222 0.001564846 0.018397635 0.006317411 -0.000369738 -0.000875532 0.043924657 0.000370742 0.006210451 -0.011797974 -0.002187729 -0.011307614 -0.012965546 0.002378545 0.013474317 -0.039245647 0.000440875 0.004486790 0.007046537 -0.005223150 -0.021799108 0.009554779 0.005091725 0.019505239 -0.001130656 0.022666856 -0.001046049 -0.001081304 -0.022648240 0.002491912 0.022920665 0.001006490 0.013316380 -0.001023093 -0.002193890 0.004016492 -0.001849189 0.002318040 -0.003505562 0.003878465 0.000229265 -0.005886275 0.003821880 -0.001005429 -0.005868869 -0.002173165 0.000371992 0.005657460 0.004460430 -0.000046484 -0.004798029 0.006746464 -0.000208840 0.002573147 -0.006097736 -0.000134127 -0.002829295 -0.005602602 0.000226667 0.003917002 -0.009028438 -0.000530271 0.003971051 0.001487844 0.002007342 0.009536536 0.001399804 -0.000552612 0.009611072 -0.009025553 0.001214504 0.003881353 0.004524401 -0.005918424 -0.005776569 0.004435342 0.004969753 -0.006633698 0.004664485 0.004897583 0.002315627 -0.001525980 -0.001512366 0.012603928 -0.004785996 -0.000554577 -0.003207321 0.004088606 -0.004873106 -0.003126161 -0.003928894 0.001685813 -0.012174729 -0.004098346 0.000534366 0.003976027 -0.001803952 0.007304473 0.002063445 0.006362123 0.000066630 0.000273450 -0.003851529 -0.000927938 -0.004804882 -0.001831157 -0.006987027 0.003201133 -0.003849733 0.000177323 -0.004857342 0.006390196 -0.000021248 0.000295224 -0.001439604 -0.005691489 0.002542860 -0.001422282 0.006090799 0.001694514 0.007600821 0.000082759 0.001222992 0.050654005 0.010325486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.22935885122 -1117.22939661255 -0.000037761334 -1117.22939659827 0.000000014286 -1117.22939676049 -0.000000162225 -1117.22939679044 -0.000000029945 -1117.22939679229 -0.000000001849 -1117.22939679258 -0.000000000297 -1117.22939679258 0.000000000006 -1117.22939679 8 1.111929297674e+03 -5.859784099410e+03 2.010773106313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.506424 -18.739893 -18.735518 -18.735224 -14.025470 -9.945491 -9.936158 -9.934492 -9.934385 -9.933489 -9.933301 -9.901610 -9.897679 -9.895336 -9.893946 -9.883897 -9.876922 -9.872597 -9.872562 -5.121630 -3.533531 -3.532697 -3.530582 -0.906403 -0.883731 -0.882305 -0.869640 -0.759040 -0.677957 -0.677249 -0.667746 -0.662983 -0.658451 -0.655842 -0.599003 -0.549195 -0.543207 -0.536037 -0.531445 -0.516655 -0.479905 -0.468207 -0.437557 -0.424490 -0.417472 -0.415355 -0.412496 -0.404000 -0.398247 -0.396382 -0.393901 -0.374586 -0.370496 -0.368116 -0.357755 -0.346597 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57.382101 80.069706 105.851710 105.848554 105.843327 369.978928 1.111929297674D+03 PT8063.500S 2017-06-15T13:15:42.000+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 36 37 38 39 40 41 42 43 44 Si O O O N 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 H H H H H 1.572567 -0.565424 -0.565752 -0.592450 -0.178450 -0.349829 -0.269397 -0.311772 0.450793 -0.383481 -0.366438 -0.221801 -0.221354 -0.220954 -0.665451 -0.666280 -0.675998 -0.676301 -0.676827 0.252077 0.266733 0.240732 0.238820 0.214891 0.199875 0.199913 0.214760 0.208349 0.208357 0.241625 0.222804 0.226385 0.242053 0.222502 0.226700 0.199457 0.224317 0.228385 0.199568 0.228200 0.224408 0.224694 0.224642 0.204354 0.00000 -9.94549 -9.93616 -9.93449 -9.93438 -9.93349 -9.93330 -9.90161 -9.89768 -9.89534 -9.89395 -9.88390 -9.87692 -9.87260 -9.87256 -5.12163 -3.53353 -3.53270 -3.53058 -0.90640 -0.88373 -0.88231 -0.86964 -0.75904 -0.67796 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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 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0.19094 0.17982 0.01749 0.03237 0.03486 -0.06381 0.01386 -0.18352 0.13325 -0.24837 -0.02648 0.11973 -0.49752 -0.12502 0.13137 0.04192 0.08366 0.47527 -0.44031 0.22903 0.57650 0.01506 0.12851 -0.01754 1.57847 0.00113 0.06211 0.43516 0.26294 -0.68283 -0.34477 -0.47162 -0.33511 -0.02346 0.18197 -0.25761 -0.58602 0.03079 0.20753 0.36065 -0.03847 0.18534 0.04082 0.11387 0.04062 -0.13603 -0.04124 -0.38155 -0.32804 -0.10222 -0.08522 0.15267 0.02930 -0.19491 0.47111 -0.01088 0.09694 0.30021 0.05002 0.02645 0.07257 -0.09810 0.01296 0.11035 -0.06302 -0.06270 0.04422 -0.07282 0.27085 -0.16380 0.20191 0.04857 0.08205 0.07744 0.11532 -0.15012 0.03296 0.09723 -0.04344 -0.07578 0.35991 -0.03660 0.17320 0.11454 0.02906 0.14771 -0.04597 -0.09415 -0.00781 -0.01670 -0.12612 0.04311 -0.26977 -0.01303 0.23021 -0.04037 -0.15667 0.01416 0.56160 -1.17798 0.15979 0.35272 -0.03816 -0.22997 0.13836 0.40768 0.61855 -0.26084 0.43293 -0.16080 0.04361 -0.24573 0.06426 -0.00250 -0.36698 -0.00041 -0.71771 -0.24259 -0.49807 -0.42978 1.08385 0.82251 -0.28912 0.15641 0.67566 0.73571 0.27151 0.55302 0.84784 0.27408 -0.04108 0.03262 -0.04541 -0.65515 -0.00762 0.18460 0.03885 -0.11881 0.02985 0.07304 0.07973 -0.05059 0.01467 0.09839 0.01625 -0.07176 0.02155 0.02264 0.04437 0.04694 -0.00198 -0.06562 -0.02317 -0.05312 -0.00442 0.00084 -0.00901 -0.00360 -0.11517 0.02781 -0.00915 0.01255 0.00065 -0.00959 -0.00027 0.00135 -0.00729 0.00573 0.00944 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 21 H 1S 2S 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|21 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74951 1.22060 0.89636 1.08357 0.83685 0.06539 1.97671 1.97265 1.97001 0.00905 0.01151 0.01309 0.46943 0.40155 0.37138 0.13885 0.12529 0.14774 1.13227 0.85964 0.92105 0.94858 1.23892 0.98362 1.22332 0.50494 0.25376 0.50630 1.13228 0.85963 0.92152 0.95019 1.25302 0.97616 1.21522 0.51320 0.24853 0.50273 1.13226 0.85964 0.91760 0.95389 1.02042 1.27845 1.14900 0.31357 0.54141 0.44876 1.15907 0.83124 0.80698 0.69916 0.94106 1.22353 0.93318 0.07866 0.43394 0.04763 1.17431 0.81409 0.72027 0.66172 0.92981 0.80404 0.89741 0.10935 0.29083 -0.02949 1.17442 0.81397 0.75260 0.55449 0.91823 0.74178 0.93620 -0.03010 0.23454 0.17399 1.17443 0.81396 0.75376 0.56400 0.92590 0.73130 0.93672 0.00588 0.22629 0.15594 1.17443 0.81406 0.76657 0.33946 0.83169 0.78389 0.94552 -0.08935 0.19079 -0.15382 1.17431 0.81406 0.74370 0.54322 0.92304 0.80754 0.90376 0.07082 0.28469 0.09734 1.17431 0.81407 0.74426 0.53659 0.91632 0.80700 0.91113 0.02562 0.28727 0.12690 1.17444 0.81430 0.74573 0.59286 0.93774 0.70059 0.93043 0.16307 0.03125 0.12242 1.17444 0.81430 0.74558 0.59262 0.94505 0.70493 0.91909 0.16445 0.02159 0.12996 1.17444 0.81429 0.74614 0.58895 0.70290 0.96091 0.90559 0.05140 0.17985 0.06553 1.17426 0.81439 0.73351 0.70471 0.91940 0.94907 0.81657 0.20853 0.21530 0.11006 1.17426 0.81439 0.73349 0.70464 0.88487 0.95000 0.85022 0.18410 0.21603 0.13383 1.17425 0.81434 0.72830 0.67120 0.92357 0.90484 0.88144 0.22661 0.18208 0.15275 1.17425 0.81434 0.72812 0.67230 0.92188 0.89401 0.89423 0.22459 0.16511 0.17269 1.17425 0.81434 0.72758 0.67292 0.91847 0.92704 0.86478 0.20712 0.23685 0.12304 0.51668 0.24423 0.51379 0.22024 0.51797 0.24507 0.51798 0.24575 0.51486 0.27940 0.51682 0.28468 0.51658 0.28523 0.51507 0.27987 0.51614 0.28151 0.51541 0.27853 0.51085 0.25382 0.51081 0.25439 0.51347 0.27030 0.51086 0.25402 0.51085 0.25480 0.51344 0.26988 0.50838 0.29730 0.50890 0.26328 0.50912 0.26533 0.50840 0.29717 0.50909 0.26511 0.50892 0.26353 0.50926 0.26717 0.50938 0.26824 0.50834 0.29227 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Si O O O N 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 H H H H H 1.540469 -0.572420 -0.572471 -0.614999 -0.154437 -0.372342 -0.270140 -0.288171 0.396758 -0.362481 -0.343485 -0.212820 -0.212010 -0.190009 -0.645809 -0.645840 -0.659399 -0.661513 -0.666393 0.239091 0.265969 0.236962 0.236269 0.205741 0.198497 0.198184 0.205062 0.202352 0.206059 0.235330 0.234802 0.216227 0.235115 0.234357 0.216681 0.194320 0.227820 0.225553 0.194428 0.225797 0.227552 0.223569 0.222380 0.199395 0.00000 -1.84261924e+00 9.35073562e-02 6.37048872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6835 0.2377 1.6192 4.9612 -98.5292 -117.6758 -121.1076 0.0225 5.9690 -0.0716 13.9083 -5.2383 -8.6701 0.0225 5.9690 -0.0716 -180.9767 -1.2498 -2.9956 10.5017 4.6103 39.5878 -41.4414 3.1448 -9.5312 -6.0619 -5631.7578 -1924.8766 -1781.0468 35.4263 125.6381 40.8543 -9.5414 78.7002 2.9524 -1443.3046 -1336.6728 -639.4400 10.0012 20.7994 16.0070 0 -1117.2293968 6.464E-9 1.349E-5 10.3405021,-3.8945107,-6.4459914,0.0166927,4.4378219,-0.0532083 C01 [X(C14H25N1O3Si1)] -1.8426192 0.0935074 0.6370489 @ -0.000025206 -0.000006334 0.000072401 0.000020178 -0.000009431 -0.000060392 -0.000003880 0.000015424 -0.000050889 0.000020166 -0.000019464 -0.000020804 0.000031797 -0.000004999 0.000004298 0.000014194 0.000000872 0.000030251 -0.000006002 0.000000393 -0.000017794 -0.000010918 -0.000001811 -0.000020439 -0.000020026 0.000014369 0.000000154 0.000010674 -0.000003551 -0.000001926 0.000007943 0.000003196 0.000006271 -0.000005944 0.000036296 0.000030663 -0.000001862 -0.000035148 0.000027430 -0.000022412 0.000014794 0.000008221 -0.000005415 -0.000003871 -0.000010669 -0.000010246 0.000004944 -0.000003142 0.000000737 -0.000003364 0.000001488 0.000002095 0.000008393 -0.000003307 0.000000929 -0.000003280 0.000002774 0.000001484 0.000000339 0.000001928 0.000000325 -0.000002796 0.000002596 -0.000001654 0.000000317 0.000000124 0.000000311 -0.000004047 -0.000001088 0.000002416 -0.000002539 0.000000988 0.000000777 -0.000004824 0.000002973 -0.000002355 0.000003937 -0.000003793 0.000001063 0.000003425 -0.000006148 0.000001348 -0.000002637 -0.000001362 0.000001571 -0.000002405 0.000000046 -0.000004577 -0.000000774 0.000002395 0.000001002 -0.000000169 -0.000001773 -0.000000362 -0.000001455 0.000002417 -0.000004653 0.000003035 0.000000798 0.000005517 0.000000019 0.000005270 0.000000447 0.000002722 -0.000000939 0.000002224 0.000003288 0.000002801 -0.000000734 0.000001209 0.000003728 0.000000308 0.000005454 0.000002746 -0.000000820 0.000000462 -0.000004982 -0.000000782 0.000001005 -0.000001843 -0.000002058 0.000000067 -0.000002318 0.000000759 -0.000003085 -0.000002511 0.000001495 -0.000004320 0.000000951 0.000000143 -0.000003660 0.000002407 258.24019999999985 AuxInfo=1/0/N:17,18,19,15,16,12,13,14,10,11,7,8,9,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(9,10)(11,12)(16,17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44SiOOONC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s2;s3;s4;s5;s5;s12;s13;s14;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000087633 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H25NO3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.24019999999985 0 1 AuxInfo=1/0/N:17,18,19,15,16,12,13,14,10,11,7,8,9,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(9,10)(11,12)(16,17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44SiOOONC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s2;s3;s4;s5;s5;s12;s13;s14;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11965.inp" -scrdir="/scratch/" chk=000087633-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087633 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 28 16 16 16 14 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 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000032 0.089770 0.026068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.248210e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1619.8522731089 248 568 248 77 77 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.24019999999985 AuxInfo=1/0/N:17,18,19,15,16,12,13,14,10,11,7,8,9,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(9,10)(11,12)(16,17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44SiOOONC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s2;s3;s4;s5;s5;s12;s13;s14;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.725006 0.000000 1.725459 2.650744 0.000000 1.727113 2.852041 2.853124 0.000000 6.158862 7.042629 7.050870 6.817657 0.000000 1.873042 3.026599 3.026449 2.855764 4.285867 0.000000 2.877237 3.614915 3.574465 4.200684 3.748157 1.423288 0.000000 2.885573 4.114058 4.151696 3.098770 3.749226 1.421843 2.430375 0.000000 4.761392 5.690498 5.696407 5.472463 1.397482 2.888387 2.468084 2.469105 0.000000 4.198721 4.937231 4.910994 5.320931 2.466216 2.471905 1.405945 2.817788 1.433325 0.000000 4.203861 5.316441 5.348724 4.493770 2.466731 2.469981 2.815869 1.405950 1.433182 2.451405 0.000000 2.822962 1.469533 4.071024 3.618129 7.001138 3.532040 4.024186 4.369619 5.751142 5.121535 5.399451 0.000000 2.815654 4.079080 1.469894 3.529637 7.120301 3.588753 4.066790 4.467722 5.858278 5.194734 5.516054 5.453127 0.000000 2.832437 3.453779 3.484418 1.469564 8.281600 4.286848 5.577132 4.548537 6.941038 6.758659 5.930333 4.229550 4.147540 0.000000 7.012549 7.989319 8.022182 7.359782 1.468270 5.179607 4.950650 4.282793 2.482906 3.808162 2.876901 7.876335 8.022904 8.779014 0.000000 7.009454 7.737350 7.722724 7.910608 1.468136 5.180680 4.282676 4.952154 2.483358 2.876758 3.808695 7.690271 7.789176 9.378834 2.540689 0.000000 4.074419 2.422954 4.949378 5.005380 8.061191 4.834140 5.023261 5.796258 6.884130 6.075372 6.734002 1.529339 6.397891 5.409892 9.039226 8.552129 0.000000 4.083427 4.988185 2.421908 4.917020 8.232354 4.915710 5.110155 5.911517 7.035728 6.199493 6.879781 6.422670 1.529069 5.307639 9.235032 8.711873 7.106871 0.000000 4.097340 4.781893 4.896665 2.427584 8.768942 5.194250 6.585273 5.053311 7.522249 7.607734 6.315724 5.284138 5.351882 1.528967 9.024993 10.004868 6.527180 6.573603 0.000000 3.005197 3.401667 3.320066 4.595369 4.620336 2.187468 1.097873 3.432943 3.451040 2.156464 3.913601 3.944843 3.940975 5.834790 5.918687 4.896744 4.670423 4.716753 7.019733 0.000000 3.003301 4.283896 4.344566 2.575449 4.629178 2.174972 3.425543 1.096036 3.456698 3.913818 2.165272 4.543499 4.640612 3.909517 4.908882 5.925751 6.053496 6.156490 4.155229 4.343551 0.000000 5.034282 5.595548 5.552597 6.301059 2.722566 3.449530 2.157859 3.911223 2.199557 1.093729 3.453137 5.750561 5.812051 7.710387 4.184772 2.529018 6.496141 6.617350 8.634102 2.455700 5.007251 0.000000 5.042345 6.185866 6.232563 5.021500 2.722893 3.447360 3.909376 2.157283 2.199115 3.453000 1.093799 6.189566 6.317484 6.379140 2.528958 4.185000 7.568917 7.723679 6.514718 5.007193 2.469714 4.376005 0.000000 2.986191 2.126553 4.382014 3.885575 6.024656 3.044324 3.363537 3.778467 4.843338 4.269538 4.606237 1.110687 5.638298 4.794028 6.907641 6.689895 2.186588 6.696832 5.741862 3.439842 4.130147 4.887656 5.407882 0.000000 3.196662 2.116304 4.589320 3.433093 7.449920 4.000270 4.758091 4.552708 6.212745 5.802398 5.633736 1.109962 5.921031 3.827020 8.154996 8.285798 2.183260 6.992567 4.648828 4.852409 4.474281 6.539853 6.273077 1.795405 0.000000 3.132048 4.520931 2.119905 3.261841 7.558712 4.015547 4.770159 4.619120 6.301891 5.853925 5.729548 5.862731 1.110366 3.660143 8.296320 8.377202 6.921963 2.184027 4.678534 4.823572 4.539900 6.585307 6.385912 6.107805 6.140118 0.000000 3.020485 4.445401 2.124851 3.832852 6.191611 3.154277 3.455025 3.930148 5.003194 4.391902 4.776815 5.681565 1.110776 4.744413 7.101683 6.829380 6.707875 2.186139 5.827241 3.473009 4.272085 4.990546 5.584832 5.648424 6.205286 1.795490 0.000000 3.140415 3.880079 3.205878 2.114540 8.764451 4.706572 5.903765 5.100953 7.412956 7.133233 6.478043 4.916740 3.631322 1.109335 9.323079 9.803874 5.981487 4.609454 2.185927 6.051153 4.545939 8.035511 6.974986 5.522404 4.678864 3.007926 4.398812 0.000000 3.039673 3.055437 3.741543 2.118799 8.743494 4.651397 5.838278 5.081299 7.385353 7.082568 6.466959 3.683636 4.695076 1.109446 9.318003 9.772913 4.673913 5.717200 2.187676 5.967188 4.546963 7.977447 6.982967 4.445920 3.193782 4.390336 5.364459 1.792230 0.000000 6.967537 7.833465 8.170938 7.170719 2.142845 5.209079 5.163823 4.188163 2.812502 4.167869 2.857232 7.555433 8.319221 8.544039 1.109028 3.289129 8.735502 9.621819 8.681347 6.172164 4.676575 4.670033 2.318564 6.576434 7.715163 8.535208 7.490804 9.199924 9.026762 0.000000 7.000096 8.171402 7.917131 7.184880 2.144945 5.237079 5.187745 4.215207 2.829205 4.186125 2.879710 8.211072 7.747001 8.565930 1.109298 3.279775 9.473440 8.975892 8.722211 6.195398 4.703179 4.683790 2.334677 7.326328 8.437099 7.906933 6.805031 9.040791 9.219218 1.793083 0.000000 8.049255 8.977188 9.011120 8.452554 2.108262 6.196299 5.829097 5.366796 3.388015 4.574283 3.962049 8.822613 8.981320 9.876640 1.101348 2.575580 9.914629 10.130337 10.122712 6.727246 6.010134 4.734694 3.617103 7.817194 9.134585 9.292409 8.021717 10.412796 10.404374 1.786768 1.787267 0.000000 6.974584 7.780912 7.443858 7.985187 2.143611 5.219072 4.196660 5.171923 2.817368 2.863815 4.172558 7.921721 7.369481 9.440456 3.288673 1.109160 8.753827 8.149985 10.163858 4.671791 6.183401 2.323944 4.672277 6.997291 8.600100 8.016984 6.364936 9.745499 9.870413 4.171585 3.761186 3.361190 0.000000 6.984935 7.469671 7.756148 8.013099 2.144908 5.231416 4.208344 5.184420 2.826761 2.874238 4.183843 7.282574 8.008573 9.462095 3.281023 1.109370 7.991419 8.895450 10.167589 4.682965 6.196567 2.330390 4.683306 6.249032 7.934558 8.676209 7.130650 9.935252 9.733752 3.763420 4.163582 3.338038 1.792984 0.000000 8.047181 8.795065 8.784263 8.860387 2.108204 6.197189 5.366677 5.830431 3.388364 3.961948 4.574824 8.693959 8.797296 10.329239 2.575561 1.101370 9.557097 9.722191 10.868869 5.998096 6.735989 3.617235 4.734882 7.668331 9.243803 9.343027 7.809240 10.774480 10.751674 3.361676 3.337122 2.133742 1.786605 1.787067 0.000000 4.955725 3.395871 5.983869 5.748818 8.325447 5.498884 5.652670 6.304443 7.249383 6.542232 7.117875 2.179988 7.416955 6.157856 9.234373 8.794900 1.106586 8.182045 7.118270 5.392031 6.549528 6.928706 7.879008 2.538638 2.525489 7.915801 7.664454 6.839151 5.393405 8.830958 9.757152 10.061343 9.111811 8.151770 9.740536 0.000000 4.378178 2.661752 5.034897 5.154110 9.006665 5.482882 5.795648 6.471900 7.774883 6.954474 7.532145 2.173507 6.504287 5.264338 9.971635 9.535834 1.103655 7.093730 6.410761 5.387726 6.611307 7.404473 8.354284 3.101245 2.532016 6.956967 6.983900 5.742055 4.385025 9.673873 10.337688 10.882025 9.685109 9.016230 10.559812 1.795985 0.000000 4.240530 2.682572 4.865690 5.474357 7.876009 4.841831 4.732676 5.960872 6.739785 5.749872 6.805044 2.174975 6.267406 6.011090 8.985603 8.195672 1.103581 6.824033 7.246414 4.178985 6.389856 6.007993 7.731103 2.529318 3.099681 6.945849 6.513355 6.457923 5.370945 8.795299 9.459581 9.807388 8.305823 7.582408 9.219493 1.797135 1.787244 0.000000 4.959683 6.019595 3.395303 5.631054 8.556963 5.596228 5.768028 6.442170 7.450009 6.710639 7.302219 7.440892 2.179879 6.015286 9.495247 9.019344 8.184012 1.106540 7.144643 5.463578 6.665977 7.100783 8.074313 7.656587 7.980866 2.527804 2.536837 5.248570 6.549105 9.966636 9.133956 10.351840 8.377333 9.314525 9.973674 9.249955 8.190840 7.896760 0.000000 4.290009 4.972081 2.677068 5.438870 8.054092 4.950355 4.847578 6.093020 6.903421 5.893525 6.961814 6.344254 2.174246 5.964106 9.182724 8.362858 6.869675 1.103591 7.316491 4.258910 6.509254 6.147987 7.892859 6.553828 7.062155 3.099994 2.529269 5.384261 6.250358 9.614142 9.030509 10.021353 7.747160 8.458945 9.388842 7.934707 6.921451 6.425070 1.796753 0.000000 4.360102 5.026638 2.663897 5.047880 9.140633 5.530890 5.848297 6.552817 7.888724 7.042110 7.641529 6.493511 2.173411 5.140389 10.130018 9.661022 7.063563 1.103624 6.438116 5.405350 6.683767 7.491224 8.474385 6.940452 6.992857 2.532072 3.101029 4.322214 5.431315 10.442782 9.884355 11.059755 9.146551 9.788169 10.691881 8.162445 6.879180 6.846910 1.796404 1.787256 0.000000 4.371326 5.382629 5.064278 2.675012 8.514375 5.218914 6.622334 4.893648 7.327998 7.539748 6.063121 5.978833 5.228819 2.174823 8.671162 9.796323 7.314244 6.497467 1.103954 7.152807 3.930928 8.589354 6.158013 6.298887 5.439919 4.425583 5.587099 2.534286 3.102799 8.389965 8.244844 9.759095 9.920179 10.077778 10.613106 7.935086 7.284867 7.952268 6.918634 7.315671 6.473516 0.000000 4.306981 4.828616 5.423621 2.685757 8.505067 5.179642 6.574309 4.884986 7.312096 7.503052 6.063517 5.022015 6.020171 2.175624 8.678128 9.777414 6.296431 7.327315 1.103900 7.091128 3.944164 8.546079 6.179414 5.389895 4.238696 5.462525 6.380696 3.102088 2.532703 8.212510 8.451964 9.762542 10.054370 9.891376 10.602206 6.735892 6.275334 7.104546 7.952437 7.977950 7.261710 1.789188 0.000000 4.974975 5.478004 5.589233 3.398872 9.874096 6.227369 7.595163 6.152577 8.620749 8.665740 7.422002 5.984273 6.034022 2.179033 10.125160 11.102211 7.084347 7.107896 1.106396 7.956175 5.261543 9.676010 7.610181 6.568662 5.288799 5.298834 6.633311 2.530781 2.538049 9.767683 9.808907 11.221744 11.246893 11.250420 11.972849 7.664646 6.812402 7.850671 7.660366 7.900896 6.819050 1.794949 1.795421 0.000000 C14H25NO3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.24019999999985 AuxInfo=1/0/N:17,18,19,15,16,12,13,14,10,11,7,8,9,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(9,10)(11,12)(16,17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44SiOOONC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s2;s3;s4;s5;s5;s12;s13;s14;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4017317 0.1677694 0.1636188 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= 14196 NPrTT= 69851 LenC2= 12348 LenP2D= 37302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.21D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1116.75250302456 -1116.86803903020 -0.115536005637 -1117.19601756623 -0.327978536029 -1117.21546025687 -0.019442690646 -1117.22842691503 -0.012966658162 -1117.22919459612 -0.000767681081 -1117.22923566802 -0.000041071901 -1117.22924339124 -0.000007723227 -1117.22937211313 -0.000128721889 -1117.22937262806 -0.000000514931 -1117.22937262166 0.000000006404 -1117.22937286808 -0.000000246424 -1117.22937288079 -0.000000012706 -1117.22937288127 -0.000000000482 -1117.22937288143 -0.000000000161 -1117.22937288145 -0.000000000020 -1117.22937288 16 1.111929363177e+03 -5.859784073775e+03 2.010773064608e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410966. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.39D+02 1.39D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.28D+02 2.24D+00. 132 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 7.23D-01 1.42D-01. 132 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.17D-04 1.80D-03. 69 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.55D-08 9.10D-06. 9 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.11D-12 1.16D-07. 1 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 5.32D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.78D-15 Solved reduced A of dimension 607 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.495 0.134 157.011 -0.493 -3.340 182.609 417.765 0.333 225.371 4.591 -10.574 322.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3578.300S 2017-06-15T13:30:53.000+02:00 -65.50643 -18.73990 -18.73552 -18.73522 -14.02546 -9.94549 -9.93617 -9.93449 -9.93439 -9.93349 -9.93330 -9.90161 -9.89767 -9.89533 -9.89394 -9.88389 -9.87693 -9.87260 -9.87256 -5.12163 -3.53354 -3.53270 -3.53059 -0.90640 -0.88373 -0.88231 -0.86964 -0.75904 -0.67796 -0.67725 -0.66775 -0.66298 -0.65845 -0.65584 -0.59900 -0.54920 -0.54321 -0.53604 -0.53145 -0.51665 -0.47990 -0.46821 -0.43756 -0.42449 -0.41747 -0.41536 -0.41250 -0.40400 -0.39825 -0.39638 -0.39390 -0.37458 -0.37049 -0.36812 -0.35775 -0.34660 -0.34373 -0.34103 -0.33777 -0.33238 -0.32363 -0.32248 -0.31698 -0.31039 -0.30982 -0.30327 -0.29292 -0.28917 -0.26099 -0.25893 -0.24359 -0.22675 -0.21935 -0.21537 -0.21425 -0.20408 -0.16570 -0.03041 -0.02749 0.02948 0.05698 0.06723 0.07833 0.07873 0.08755 0.09370 0.09622 0.10686 0.11017 0.11476 0.11661 0.12065 0.12877 0.13112 0.13733 0.13823 0.14853 0.15316 0.15637 0.15945 0.16027 0.17303 0.17455 0.18025 0.18082 0.18145 0.18599 0.18975 0.19066 0.19714 0.19799 0.20025 0.20296 0.20417 0.20910 0.21217 0.21310 0.21755 0.22480 0.23911 0.24806 0.25652 0.27578 0.27749 0.28230 0.28447 0.28859 0.28967 0.29597 0.30665 0.30759 0.30846 0.31679 0.32126 0.32425 0.32603 0.33014 0.33558 0.34835 0.35107 0.36247 0.36711 0.37623 0.37945 0.38992 0.39216 0.40775 0.41243 0.41419 0.42810 0.43296 0.43838 0.44009 0.45073 0.47321 0.47500 0.47791 0.48483 0.49145 0.51938 0.53380 0.53741 0.57011 0.58472 0.59213 0.63050 0.64047 0.66561 0.67331 0.71385 0.75562 0.77123 0.78464 0.79592 0.80084 0.82418 0.83692 0.84272 0.85498 0.86212 0.88520 0.90115 0.90359 0.91967 0.92318 0.94826 0.95607 0.96036 0.98488 0.99313 0.99953 1.01854 1.02679 1.03746 1.05167 1.05691 1.06865 1.07213 1.08610 1.08762 1.09104 1.09364 1.09453 1.09690 1.09879 1.10389 1.11472 1.11815 1.13031 1.13686 1.16257 1.17099 1.20538 1.24143 1.26707 1.27967 1.29310 1.31618 1.34325 1.40410 1.48261 1.56815 1.61988 1.62237 1.78845 5.07158 5.08741 5.10981 5.65596 22.35276 22.49943 22.51487 22.51796 22.52233 22.56625 22.58378 22.59234 22.63407 22.63661 22.63862 22.65944 22.74736 22.79987 31.55104 41.50409 41.52183 41.58866 143.01713 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Si O O O N 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 H H H H H 1.540465 -0.572388 -0.572465 -0.614962 -0.154400 -0.372214 -0.270155 -0.288239 0.396743 -0.362476 -0.343487 -0.212825 -0.212092 -0.190104 -0.645833 -0.645861 -0.659400 -0.661490 -0.666461 0.239092 0.265969 0.236972 0.236251 0.205748 0.198497 0.198203 0.205063 0.202383 0.206087 0.235328 0.234798 0.216230 0.235124 0.234361 0.216681 0.194317 0.227817 0.225555 0.194425 0.225796 0.227550 0.223585 0.222402 0.199413 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 Si O O O N C C C C C C C C C C C C C C 1.540465 -0.572388 -0.572465 -0.614962 -0.154400 -0.372214 -0.031063 -0.022270 0.396743 -0.125504 -0.107236 0.191419 0.191174 0.218366 0.040523 0.040305 -0.011711 -0.013720 -0.021061 0.00000 1.86410191e+00 -5.07862946e-02 5.76307716e-01 2.62495063e+02 1.34203054e-01 1.57011076e+02 -4.93240682e-01 -3.33993121e+00 1.82608677e+02 -10.9961 -4.3416 -0.0016 -0.0010 0.0007 4.3190 13.3725 16.1024 20.2745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2251 14.8629 20.2470 27.8736 40.8232 44.0381 44.6816 53.0717 68.3363 71.3369 76.0773 89.8351 115.5396 122.9430 174.0784 201.1390 208.1434 211.7171 215.4046 244.0485 250.5205 258.8010 268.4605 273.5739 281.0805 297.8872 330.3518 386.7134 411.0144 412.2558 448.9837 472.9523 484.9673 529.8952 578.7276 629.6675 661.8176 703.0054 718.8371 733.2821 759.6751 800.6115 805.8283 807.9220 810.9010 819.5469 929.5860 939.6552 940.6675 941.8868 945.2322 969.6420 997.0434 1052.9809 1056.0568 1060.2414 1075.5820 1101.2466 1102.4755 1103.5423 1108.5909 1109.9895 1120.3267 1130.7294 1137.1153 1138.4615 1140.4726 1168.0517 1214.7574 1258.4173 1262.1727 1266.1239 1267.5945 1312.5900 1360.7443 1361.4894 1364.7739 1365.8909 1370.1850 1389.5712 1389.8293 1390.6159 1421.1548 1436.5522 1455.6105 1455.7847 1457.0273 1458.7000 1463.9331 1475.3773 1476.4651 1476.6959 1478.0907 1490.3686 1491.7408 1493.5342 1495.3764 1503.6884 1521.2296 1545.5296 1621.6028 2938.9685 2943.2868 2945.8147 2947.0356 2957.1799 2987.1623 2988.2356 2988.5332 2995.7215 2998.1625 3004.4841 3007.2886 3010.1567 3084.2895 3085.2485 3085.4578 3095.9023 3098.2404 3101.4103 3101.5315 3105.6733 3113.9476 3136.4199 3160.1228 3164.8268 2.7434 3.1619 3.5045 2.8920 2.8995 2.8360 2.3782 2.0635 2.5437 2.8373 2.3813 3.9542 1.6906 4.6705 2.4970 1.2941 2.3089 4.2236 1.9633 1.4208 1.3540 1.5938 3.8645 2.6621 2.9169 3.6791 3.9272 3.6651 3.8990 2.9563 5.2666 3.6152 4.5092 2.5738 4.3412 7.0759 5.6613 4.5258 5.5237 3.4220 5.9443 1.0884 1.1224 1.1126 1.3014 1.6491 2.5736 2.9493 2.7756 3.0564 1.3256 1.3349 3.5387 4.1390 1.5021 4.5768 4.8173 2.1611 2.1137 2.1511 1.2392 1.3219 3.3520 1.5784 1.4738 1.4726 1.4932 1.6268 1.1437 1.1271 2.9101 1.1254 1.1208 1.4184 1.3173 2.8388 3.0227 1.2862 1.2828 1.2631 1.2627 1.2657 2.0612 1.5060 1.0416 1.0427 1.2078 1.0418 1.0411 1.0467 1.0485 1.0481 1.0454 1.0793 1.0796 1.0842 1.0825 1.2663 1.9439 6.2501 5.8788 1.0368 1.0555 1.0555 1.0396 1.0559 1.0361 1.0362 1.0362 1.1072 1.1073 1.0992 1.1029 1.1071 1.0984 1.0983 1.0982 1.0960 1.1014 1.1013 1.1013 1.0940 1.0895 1.0883 1.0930 1.0947 0.0002 0.0004 0.0008 0.0013 0.0028 0.0032 0.0028 0.0034 0.0070 0.0085 0.0081 0.0188 0.0133 0.0416 0.0446 0.0308 0.0589 0.1115 0.0537 0.0499 0.0501 0.0629 0.1641 0.1174 0.1358 0.1923 0.2525 0.3229 0.3881 0.2960 0.6255 0.4764 0.6248 0.4258 0.8567 1.6529 1.4610 1.3178 1.6817 1.0841 2.0212 0.4110 0.4294 0.4279 0.5042 0.6526 1.3103 1.5343 1.4470 1.5975 0.6978 0.7395 2.0726 2.7039 0.9870 3.0313 3.2835 1.5442 1.5136 1.5434 0.8973 0.9596 2.4788 1.1890 1.1228 1.1245 1.1443 1.3077 0.9944 1.0516 2.7315 1.0630 1.0610 1.4398 1.4371 3.1003 3.3172 1.4138 1.4190 1.4370 1.4371 1.4421 2.4528 1.8311 1.3003 1.3020 1.5107 1.3061 1.3145 1.3424 1.3467 1.3466 1.3457 1.4125 1.4155 1.4249 1.4262 1.6870 2.6504 8.7962 9.1082 5.2765 5.3874 5.3967 5.3196 5.4404 5.4470 5.4514 5.4525 5.8546 5.8642 5.8461 5.8766 5.9103 6.1565 6.1593 6.1600 6.1892 6.2292 6.2412 6.2415 6.2171 6.2244 6.3077 6.4309 6.4602 0.0757 0.0185 0.3062 0.5789 0.1149 0.4810 0.5515 4.1557 1.0480 1.0568 0.1361 9.1856 0.4163 9.0808 0.6646 1.3971 7.4049 2.3997 4.8499 1.2660 1.5459 0.6442 8.9501 11.8431 13.2730 4.9264 9.5700 18.6919 10.6282 0.0312 12.4618 3.1269 62.2730 31.7643 2.5710 1.1299 111.7112 62.9251 88.1480 10.5846 29.4437 1.6321 5.2022 4.4394 11.1848 43.8844 70.8413 205.2590 71.3461 28.2711 0.3365 0.6329 3.4737 475.0062 16.4664 310.1991 91.3818 4.6683 6.1991 3.4053 0.0925 1.1613 169.2090 2.2084 2.4575 5.6386 10.2913 0.4176 23.7321 0.5250 30.3390 1.1695 4.6207 12.2458 12.6575 128.5069 2.8092 19.5330 1.2407 19.4707 33.5342 41.1537 2.8902 1.4382 2.1605 13.8949 15.9560 10.4700 0.0547 21.5351 6.4627 4.8095 4.1600 9.2062 3.5865 2.0157 0.5747 6.9333 196.9708 11.8062 330.9484 105.3233 49.3982 45.8180 102.3049 58.6651 35.4311 42.2751 19.9149 33.6571 49.6922 3.0037 84.3119 36.3634 44.4351 51.4416 22.6615 4.0642 42.7266 8.7242 72.3262 47.6303 7.5500 1.7857 23.8769 15.7512 14 8 8 8 7 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 1 1 1 1 1 0.01 -0.04 -0.01 0.02 -0.02 -0.04 0.00 -0.02 0.02 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.01 -0.02 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