Gaussian 09 GINC-KIMIK2028 CBGUSER 000286937 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.20259999999996 0 1 AuxInfo=1/0/N:13,12,3,4,5,11,10,8,9,7,6,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s7;s9s10;s7;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25285.inp" -scrdir="/scratch/" chk=000286937.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000286937 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 28 16 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 27.9769284 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 2 3 4 5 6 14 15 16 17 18 19 20 21 22 7 8 10 12 9 23 11 13 11 24 25 26 27 28 29 30 31 1.6062 1.8577 1.8579 1.8577 1.3403 1.099 1.1022 1.1001 1.0988 1.1 1.1023 1.102 1.0997 1.0995 1.4155 1.4017 1.3991 1.4902 1.4013 1.0865 1.404 1.4944 1.3978 1.0901 1.0868 1.1011 1.1012 1.0961 1.0977 1.0995 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 2 2 7 6 6 10 6 6 9 8 8 11 7 7 11 9 9 10 7 7 7 26 26 27 9 9 9 29 29 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 3 4 5 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 7 8 8 10 12 12 9 23 23 11 13 13 11 24 24 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 108.5203 108.7312 108.8177 110.4032 110.1992 110.1216 111.8153 109.121 111.3307 108.3054 107.8899 108.2688 111.8058 111.36 109.0679 107.9655 108.2829 108.2481 109.2448 111.4504 111.497 108.2728 108.2678 108.0015 119.274 117.9799 122.7461 116.948 120.8947 122.1572 118.7131 119.6691 121.6178 119.6259 120.4544 119.9197 121.355 119.3446 119.3004 120.6119 119.8402 119.5479 110.8725 110.973 112.7199 106.741 107.6577 107.6122 112.783 111.1335 111.2285 107.0798 107.0708 107.2573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 1 1 2 2 6 6 26 26 -1 -2 181.3228 estimate D2E/DX2|estimate D2E/DX2 181.4317 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 3 3 4 4 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 2 2 8 8 2 2 7 7 6 6 12 12 6 6 6 10 10 10 6 6 23 23 8 8 13 13 8 8 8 11 11 11 7 7 24 24 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 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 12 10 12 9 23 9 23 11 24 11 24 26 27 28 26 27 28 11 13 11 13 10 25 10 25 29 30 31 29 30 31 9 25 9 25 -66.208 114.247 54.3926 -125.1524 173.9487 -5.5963 61.6806 -178.5284 -59.0851 -57.3935 62.3975 -178.1592 -179.2601 -59.4691 59.9742 -62.5384 58.338 177.7396 56.4074 177.2839 -63.3146 178.3198 -60.8037 58.5978 -179.8332 -60.2304 60.541 61.2891 -179.1081 -58.3368 -60.7442 58.8586 179.6299 179.9549 -0.1387 0.0219 179.9283 -179.9483 0.0607 -0.0145 179.9945 -0.0134 179.9857 -179.9185 0.0806 -62.0321 56.4129 177.1971 117.8693 -123.6856 -2.9015 -0.0018 -179.9513 179.989 0.0396 0.0099 -179.9917 179.9596 -0.042 -1.3156 118.9414 -121.6287 178.7352 -61.0078 58.422 -0.0019 179.9997 179.999 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 7021 NPrTT= 34256 LenC2= 6541 LenP2D= 21206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.54D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00059 0.00133 0.00419 0.00953 0.01004 0.01226 0.01523 0.01596 0.01806 0.02057 0.02101 0.02107 0.02125 0.02139 0.02562 0.03638 0.04631 0.05309 0.05907 0.06128 0.06181 0.06190 0.06276 0.06337 0.07161 0.07219 0.07239 0.07342 0.10678 0.12093 0.12732 0.14809 0.15658 0.15833 0.15966 0.15992 0.15998 0.16001 0.16004 0.16010 0.16019 0.16030 0.16079 0.16150 0.16236 0.16502 0.16616 0.16847 0.17771 0.22251 0.22454 0.22651 0.22917 0.23926 0.24999 0.25100 0.25558 0.31096 0.33042 0.33202 0.33435 0.33467 0.33489 0.33544 0.33643 0.33704 0.33739 0.33771 0.33793 0.33838 0.33873 0.33885 0.33959 0.34073 0.34401 0.34844 0.35262 0.36711 0.38943 0.41187 0.42069 0.44865 0.45660 0.47103 0.50044 0.62586 RFO step: Lambda=-6.17726766D-08. 1 2 3 0.00215819 0.00000412 0.00000000 0.00000334 0.00000132 0.00000132 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 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 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 3.33600 3.58372 3.60421 3.60206 2.63475 2.08691 2.08915 2.08683 2.08792 2.08650 2.09089 2.09057 2.08662 2.08796 2.69312 2.68020 2.67233 2.86152 2.67611 2.07238 2.67742 2.87366 2.67074 2.07324 2.07223 2.08980 2.08917 2.08600 2.08629 2.09190 2.08968 1.77709 1.92137 1.90934 1.94396 1.94976 1.95428 1.93126 1.94230 1.92750 1.88879 1.88327 1.88896 1.92622 1.96308 1.92304 1.88339 1.88309 1.88255 1.92910 1.95579 1.92672 1.88450 1.88405 1.88134 2.02988 2.14638 2.10692 2.05046 2.09703 2.13569 2.11423 2.09114 2.07780 2.06503 2.10812 2.10999 2.12953 2.06795 2.08570 2.10019 2.08972 2.09327 1.93922 1.93909 1.93840 1.85230 1.89488 1.89720 1.94824 1.94144 1.94325 1.87714 1.88146 1.86870 3.93331 3.47594 0.09860 -3.09817 2.25274 -0.94403 -2.03871 1.04770 1.05151 -3.13098 -1.03259 -0.99586 1.10483 -3.07997 3.08746 -1.09504 1.00335 -0.88676 1.21755 -2.96461 1.07101 -3.10786 -1.00684 -3.01481 -0.91050 1.19052 3.11626 -1.06411 1.03307 1.16219 -3.01817 -0.92100 -1.03200 1.07082 -3.11519 3.14058 -0.00012 -0.00280 3.13968 3.14105 0.00632 0.00137 -3.13335 0.00068 -3.13813 3.14136 0.00255 -1.05788 1.00012 3.11415 2.08465 -2.14053 -0.02651 0.00223 -3.12982 3.13700 0.00495 -0.00433 3.13769 3.12771 -0.01346 -0.15623 1.94060 -2.25981 2.99515 -1.19120 0.89157 0.00294 -3.13908 -3.14147 -0.00030 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00005 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 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 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00007 0.00016 0.00006 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00005 0.00003 0.00003 0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00022 0.00012 -0.00010 -0.00003 0.00039 -0.00015 -0.00010 0.00011 -0.00008 -0.00001 0.00001 0.00007 0.00001 -0.00005 -0.00009 -0.00003 0.00000 0.00016 0.00006 -0.00029 0.00004 -0.00002 0.00023 -0.00001 0.00008 -0.00011 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00004 0.00002 0.00036 -0.00094 0.00055 0.00006 0.00063 0.00014 0.00045 -0.00004 0.00274 0.00273 0.00284 0.00274 0.00273 0.00284 0.00266 0.00266 0.00276 0.00060 0.00054 0.00066 0.00038 0.00032 0.00044 0.00076 0.00070 0.00081 0.00107 0.00090 0.00072 0.00119 0.00102 0.00084 0.00105 0.00088 0.00070 -0.00001 0.00009 -0.00001 0.00009 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00011 -0.00009 0.00003 0.00006 0.00002 0.00014 0.00017 0.00012 0.00001 0.00016 0.00004 0.00019 -0.00002 -0.00003 -0.00017 -0.00018 -0.00314 -0.00319 -0.00319 -0.00299 -0.00303 -0.00304 0.00002 0.00002 0.00000 0.00001 -0.00004 -0.00006 0.00002 -0.00005 0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00013 0.00018 -0.00013 -0.00004 0.00026 -0.00013 -0.00023 0.00019 0.00001 0.00005 -0.00003 0.00001 0.00006 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00003 -0.00018 0.00006 0.00003 0.00002 0.00004 0.00006 -0.00007 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00007 -0.00008 0.00002 -0.00002 0.00001 -0.00005 0.00000 0.00003 0.00024 -0.00194 0.00189 0.00132 0.00182 0.00124 0.00171 0.00113 0.00047 0.00051 0.00065 0.00035 0.00039 0.00053 0.00036 0.00039 0.00054 -0.00077 -0.00073 -0.00078 -0.00085 -0.00081 -0.00086 -0.00064 -0.00060 -0.00066 -0.00040 -0.00046 -0.00048 -0.00031 -0.00036 -0.00039 -0.00035 -0.00041 -0.00043 0.00008 0.00010 0.00001 0.00002 -0.00009 -0.00002 -0.00001 0.00006 -0.00005 -0.00002 -0.00006 -0.00004 0.00176 0.00174 0.00166 0.00178 0.00176 0.00168 0.00005 0.00015 -0.00002 0.00008 -0.00009 0.00000 -0.00019 -0.00010 -0.00175 -0.00180 -0.00177 -0.00164 -0.00170 -0.00166 0.00009 0.00000 0.00006 -0.00003 0.00004 0.00002 0.00009 0.00011 0.00011 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 -0.00005 0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00003 0.00002 -0.00004 -0.00035 0.00030 -0.00024 -0.00008 0.00064 -0.00028 -0.00033 0.00029 -0.00007 0.00005 -0.00001 0.00008 0.00007 -0.00006 -0.00009 -0.00002 -0.00002 0.00012 0.00009 -0.00047 0.00010 0.00002 0.00025 0.00003 0.00014 -0.00019 0.00005 -0.00002 0.00005 -0.00003 -0.00002 -0.00006 0.00008 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00007 -0.00009 0.00003 -0.00005 0.00000 -0.00007 0.00004 0.00004 0.00059 -0.00288 0.00245 0.00137 0.00245 0.00138 0.00216 0.00109 0.00321 0.00324 0.00349 0.00309 0.00312 0.00337 0.00302 0.00305 0.00330 -0.00017 -0.00018 -0.00013 -0.00046 -0.00048 -0.00043 0.00012 0.00010 0.00015 0.00067 0.00044 0.00024 0.00089 0.00066 0.00045 0.00070 0.00047 0.00027 0.00008 0.00020 0.00000 0.00011 -0.00009 -0.00005 0.00000 0.00004 -0.00005 -0.00001 -0.00017 -0.00013 0.00179 0.00181 0.00168 0.00191 0.00193 0.00180 0.00006 0.00031 0.00002 0.00027 -0.00011 -0.00002 -0.00036 -0.00028 -0.00489 -0.00499 -0.00497 -0.00463 -0.00473 -0.00470 0.00011 0.00002 0.00007 -0.00002 3.33605 3.58374 3.60430 3.60217 2.63486 2.08694 2.08913 2.08683 2.08793 2.08649 2.09087 2.09054 2.08664 2.08793 2.69308 2.68021 2.67236 2.86150 2.67608 2.07240 2.67744 2.87365 2.67073 2.07324 2.07222 2.08976 2.08921 2.08601 2.08632 2.09193 2.08965 1.77673 1.92168 1.90911 1.94388 1.95040 1.95400 1.93092 1.94259 1.92743 1.88883 1.88326 1.88904 1.92629 1.96302 1.92295 1.88336 1.88307 1.88267 1.92919 1.95532 1.92682 1.88452 1.88430 1.88137 2.03002 2.14620 2.10697 2.05044 2.09708 2.13567 2.11421 2.09108 2.07788 2.06502 2.10812 2.11000 2.12951 2.06794 2.08573 2.10021 2.08967 2.09330 1.93925 1.93907 1.93840 1.85230 1.89495 1.89711 1.94826 1.94139 1.94325 1.87707 1.88151 1.86874 3.93391 3.47307 0.10105 -3.09679 2.25520 -0.94265 -2.03655 1.04879 1.05473 -3.12774 -1.02910 -0.99277 1.10795 -3.07660 3.09048 -1.09198 1.00665 -0.88692 1.21737 -2.96474 1.07054 -3.10835 -1.00727 -3.01470 -0.91040 1.19067 3.11693 -1.06366 1.03331 1.16308 -3.01751 -0.92054 -1.03130 1.07130 -3.11492 3.14066 0.00008 -0.00281 3.13979 3.14096 0.00627 0.00137 -3.13331 0.00063 -3.13814 3.14119 0.00242 -1.05609 1.00193 3.11583 2.08657 -2.13860 -0.02470 0.00229 -3.12951 3.13702 0.00522 -0.00444 3.13766 3.12735 -0.01373 -0.16112 1.93561 -2.26478 2.99052 -1.19593 0.88687 0.00305 -3.13906 -3.14140 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.009410 0.002158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.505095e-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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 2 3 4 5 6 14 15 16 17 18 19 20 21 22 7 8 10 12 9 23 11 13 11 24 25 26 27 28 29 30 31 1.7653 1.8964 1.9073 1.9061 1.3942 1.1043 1.1055 1.1043 1.1049 1.1041 1.1064 1.1063 1.1042 1.1049 1.4251 1.4183 1.4141 1.5142 1.4161 1.0967 1.4168 1.5207 1.4133 1.0971 1.0966 1.1059 1.1055 1.1039 1.104 1.107 1.1058 -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 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 2 2 2 3 3 4 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 2 2 7 6 6 10 6 6 9 8 8 11 7 7 11 9 9 10 7 7 7 26 26 27 9 9 9 29 29 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 3 4 5 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 7 8 8 10 12 12 9 23 23 11 13 13 11 24 24 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 101.8197 110.0866 109.3973 111.3807 111.7128 111.9719 110.6529 111.2855 110.4378 108.2196 107.9036 108.2293 110.3645 112.4761 110.1821 107.9101 107.8932 107.8619 110.5293 112.0587 110.3932 107.9741 107.9479 107.7929 116.3034 122.9787 120.7179 117.4829 120.1509 122.3662 121.1362 119.8136 119.049 118.3177 120.7864 120.8937 122.0128 118.485 119.5019 120.3321 119.7321 119.9358 111.1088 111.1015 111.0621 106.1289 108.5684 108.7016 111.6257 111.2362 111.3402 107.5524 107.8 107.0685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 1 2 6 26 -1 225.3622 -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 3 3 4 4 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 2 2 8 8 2 2 7 7 6 6 12 12 6 6 6 10 10 10 6 6 23 23 8 8 13 13 8 8 8 11 11 11 7 7 24 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 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 12 10 12 9 23 9 23 11 24 11 24 26 27 28 26 27 28 11 13 11 13 10 25 10 25 29 30 31 29 30 31 9 25 9 5.6496 -177.512 129.0726 -54.0889 -116.8097 60.0287 60.2472 -179.392 -59.1631 -57.0588 63.302 -176.4691 176.8983 -62.7409 57.488 -50.8075 69.7607 -169.8597 61.3642 -178.0675 -57.6879 -172.7359 -52.1677 68.2119 178.5483 -60.9689 59.1903 66.5887 -172.9284 -52.7693 -59.1293 61.3535 -178.4873 179.9421 -0.0067 -0.1607 179.8904 179.9688 0.3624 0.0787 -179.5278 0.0389 -179.8016 179.9865 0.146 -60.612 57.3028 178.4275 119.4417 -122.6435 -1.5188 0.1277 -179.3257 179.7371 0.2837 -0.2483 179.7761 179.2045 -0.7711 -8.9512 111.1883 -129.4776 171.6096 -68.2509 51.0831 0.1683 -179.8561 -179.9927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.20259999999996 AuxInfo=1/0/N:13,12,3,4,5,11,10,8,9,7,6,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s7;s9s10;s7;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.606224 0.000000 1.857652 2.815383 0.000000 1.857874 2.819265 3.051061 0.000000 1.857710 2.820639 3.047147 3.045887 0.000000 2.946145 1.340329 3.966136 3.958554 3.938831 0.000000 3.857393 2.378168 4.590033 4.496738 5.179822 1.415527 0.000000 3.794770 2.350326 4.901867 4.968257 4.192481 1.401681 2.472835 0.000000 5.148195 3.623638 6.159138 6.206630 5.580531 2.411524 2.840822 1.401257 0.000000 5.182846 3.627024 5.908045 5.831982 6.335132 2.399174 1.399056 2.808576 2.433946 0.000000 5.714100 4.108950 6.578481 6.564078 6.507115 2.768736 2.438550 2.424863 1.404037 1.397842 0.000000 3.875923 2.838207 4.296023 4.105395 5.543837 2.527964 1.490194 3.831079 4.330842 2.529298 3.814737 0.000000 6.267995 4.864163 7.313685 7.403898 6.336133 3.789289 4.335067 2.513846 1.494385 3.798405 2.509499 5.825166 0.000000 2.485131 3.097388 1.098958 3.263175 4.011393 4.074785 4.351795 5.206976 6.342464 5.662672 6.527093 3.748274 7.620328 0.000000 2.450922 3.744594 1.102179 3.263805 3.234157 4.977653 5.636373 5.864579 7.168205 6.976911 7.642911 5.259226 8.272449 1.784200 0.000000 2.479471 3.070495 1.100089 4.011378 3.272216 4.027876 4.736966 4.756464 5.954379 5.929433 6.452447 4.674633 6.998783 1.777824 1.784704 0.000000 2.485128 3.108401 3.255183 1.098850 4.010111 4.077863 4.263458 5.281160 6.401383 5.594717 6.525303 3.534651 7.720204 3.085743 3.559474 4.266108 0.000000 2.479986 3.069897 4.011208 1.099980 3.277928 4.007074 4.579466 4.858889 6.024716 5.795324 6.418271 4.378625 7.142606 4.268780 4.277628 4.877147 1.778501 0.000000 2.450444 3.746951 3.270963 1.102254 3.224437 4.970814 5.561961 5.917306 7.206403 6.913309 7.629447 5.108777 8.348374 3.582241 3.100901 4.279910 1.783920 1.784443 0.000000 2.452572 3.749682 3.251511 3.245261 1.102025 4.956826 6.124630 5.289621 6.680543 7.340863 7.582295 6.315643 7.426965 4.256926 3.052624 3.579414 4.248012 3.581130 3.036936 0.000000 2.480819 3.087206 4.009072 3.263149 1.099662 4.009188 5.287692 4.067330 5.388237 6.336819 6.385049 5.793535 6.027134 4.881208 4.247848 4.280396 4.284020 3.114804 3.529825 1.784279 0.000000 2.481340 3.090242 3.261209 4.008451 1.099518 4.020438 5.340444 4.028561 5.365050 6.384918 6.401852 5.877992 5.971575 4.279773 3.537306 3.105277 4.880861 4.286912 4.238154 1.784107 1.779191 0.000000 3.684482 2.579463 4.874298 5.000378 3.588316 2.157032 3.445931 1.086481 2.177209 3.894718 3.421367 4.684849 2.752320 5.395889 5.722537 4.663994 5.520899 4.869553 5.825969 4.682327 3.386640 3.286670 0.000000 6.007431 4.522856 6.599398 6.485586 7.298114 3.394509 2.154189 3.898571 3.415296 1.090117 2.152623 2.744146 4.661338 6.198783 7.660407 6.665221 6.088210 6.470511 7.564312 8.267573 7.326125 7.391949 4.984797 0.000000 6.800877 5.195776 7.633520 7.617433 7.555904 3.855544 3.415505 3.409626 2.161269 2.152569 1.086827 4.680604 2.713197 7.548113 8.706330 7.469842 7.544944 7.432561 8.691109 8.639029 7.395074 7.413093 4.323996 2.467307 0.000000 3.628130 2.862720 4.311021 3.381541 5.312938 2.858390 2.145314 4.184471 4.827929 3.240770 4.442097 1.101111 6.296832 3.816736 5.144001 4.912082 2.716928 3.548836 4.388981 6.000324 5.469249 5.841483 4.924556 3.485889 5.331150 0.000000 3.546237 2.789379 3.509240 3.988871 5.297064 2.822953 2.146645 4.160651 4.829865 3.274559 4.467663 1.101212 6.299474 2.823330 4.471477 3.849592 3.413344 4.523494 4.870573 5.977432 5.749893 5.568097 4.887520 3.540644 5.368281 1.767387 0.000000 4.955798 3.920555 5.239577 5.058506 6.639770 3.452884 2.164217 4.635379 4.871590 2.664400 4.059188 1.096099 6.338777 4.562132 6.181622 5.589921 4.359325 5.302204 6.034055 7.401201 6.875828 6.958960 5.579193 2.420073 4.733259 1.773717 1.773284 0.000000 6.097750 4.876645 7.189694 7.329587 5.851985 4.033713 4.876470 2.637091 2.169910 4.602561 3.439592 6.338842 1.097679 7.647889 8.066779 6.830994 7.792372 7.060741 8.186896 6.907826 5.495623 5.395747 2.415568 5.555548 3.785406 6.730157 6.713720 6.987813 0.000000 6.939625 5.528718 8.134013 7.878084 7.001919 4.425064 4.836088 3.236549 2.151034 4.154148 2.834920 6.301348 1.099520 8.414698 9.082260 7.913522 8.177519 7.481538 8.844686 8.085714 6.555225 6.743842 3.504513 4.900979 2.781086 6.676827 6.918975 6.736355 1.767144 0.000000 6.968829 5.547256 7.806025 8.220126 7.084024 4.437613 4.837796 3.252941 2.152120 4.144148 2.819128 6.303828 1.099395 8.066102 8.793249 7.370714 8.484278 8.051761 9.163927 8.166206 6.886086 6.608161 3.530297 4.884925 2.750747 6.918994 6.702442 6.719687 1.766940 1.770545 0.000000 1.1619720 0.4119936 0.3375678 -9.88662 -9.88134 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74950 1.22062 0.89573 1.08571 0.80846 0.18848 1.96897 1.97830 1.97852 0.01508 0.00861 0.00859 0.32157 0.47766 0.47727 0.07344 0.12012 0.12929 1.13174 0.86018 0.88269 0.87834 1.04581 1.30106 1.26771 0.24573 0.56286 0.54181 1.17411 0.81441 0.70507 0.81748 0.91382 0.93808 0.93245 0.23004 0.25810 0.25632 1.17411 0.81441 0.70477 0.81959 0.91588 0.91378 0.95489 0.23299 0.23973 0.27377 1.17411 0.81442 0.70463 0.81775 0.91052 0.95467 0.91980 0.22605 0.27324 0.24377 1.17441 0.81390 0.77228 0.24824 0.75718 0.93919 0.85440 0.02659 -0.08104 0.09662 1.17431 0.81398 0.75461 0.36451 0.92226 0.87360 0.82252 -0.10313 -0.04021 0.14855 1.17431 0.81397 0.74896 0.54145 0.92470 0.89533 0.83203 0.19178 0.25050 0.26645 1.17438 0.81403 0.76000 0.35150 0.91915 0.87974 0.79511 -0.23181 -0.10750 0.11462 1.17437 0.81402 0.75313 0.52768 0.92280 0.90005 0.80313 0.07225 0.19333 0.23874 1.17432 0.81408 0.74711 0.53757 0.93388 0.88757 0.82147 0.20572 0.07757 0.20671 1.17416 0.81428 0.72358 0.72239 0.92575 0.90128 0.91966 0.22110 0.19325 0.21888 1.17416 0.81429 0.72489 0.72214 0.92363 0.90411 0.92077 0.22643 0.19372 0.22138 0.50472 0.25284 0.50346 0.26642 0.50389 0.24901 0.50493 0.25117 0.50394 0.24952 0.50348 0.26582 0.50358 0.26699 0.50421 0.25199 0.50437 0.25311 0.51789 0.23041 0.52069 0.24854 0.52081 0.24865 0.51072 0.25947 0.51075 0.26220 0.51425 0.25838 0.51460 0.26247 0.51107 0.26029 0.51120 0.26073 -1.2242 0.1210 -0.0692 1.2321 -79.5608 -83.9978 -88.3740 0.2868 0.1184 -3.2527 4.4167 -0.0202 -4.3965 0.2868 0.1184 -3.2527 74.0394 -40.8510 -5.6688 32.0445 -8.2159 -2.0366 24.1625 -12.4142 3.6055 -5.8596 -3166.6632 -991.1020 -543.1340 -88.0960 13.0315 -78.3664 152.7567 4.1313 161.2376 -729.9334 -674.3670 -251.7303 40.3497 -3.4736 -33.6757 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 0 176.20259999999996 AuxInfo=1/0/N:13,12,3,4,5,11,10,8,9,7,6,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s7;s9s10;s7;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.765337 0.000000 1.896423 2.843294 0.000000 1.907264 3.011108 3.141864 0.000000 1.906130 2.997477 3.147125 3.160925 0.000000 2.893458 1.394249 4.230465 3.727337 3.685020 0.000000 4.121730 2.394980 5.110782 5.028189 4.926963 1.425140 0.000000 3.357779 2.471492 5.060718 3.713172 3.729348 1.418299 2.471351 0.000000 4.773329 3.760006 6.454395 4.996573 4.983321 2.468623 2.878553 1.416135 0.000000 5.312696 3.679440 6.474651 6.012882 5.906827 2.427117 1.414135 2.802447 2.455048 0.000000 5.586937 4.215131 7.050800 6.013290 5.942189 2.821784 2.473078 2.432359 1.416828 1.413293 0.000000 4.518037 2.804173 4.937796 5.647604 5.517776 2.547907 1.514249 3.855318 4.392698 2.566200 3.870632 0.000000 5.702676 5.025353 7.519088 5.605461 5.644007 3.863192 4.399168 2.553889 1.520673 3.853567 2.555841 5.913278 0.000000 2.508655 3.048069 1.104347 3.333757 4.099427 4.400571 5.121967 5.347058 6.697133 6.501528 7.181334 4.783771 7.831063 0.000000 2.518093 3.831269 1.105533 3.395562 3.397608 5.187593 6.161957 5.860528 7.274126 7.500944 7.986841 6.041288 8.214191 1.790316 0.000000 2.505687 3.035157 1.104302 4.093678 3.340725 4.376181 5.060708 5.351085 6.689300 6.441756 7.144486 4.690254 7.845587 1.785742 1.790390 0.000000 2.514966 3.170159 3.367065 1.104879 4.106078 3.861136 4.982235 4.025448 5.230757 5.974597 6.090866 5.472110 5.940990 3.185317 3.729819 4.355816 0.000000 2.543007 3.352236 4.109198 1.104127 3.348194 3.670110 5.020283 3.242464 4.371774 5.786136 5.535224 5.905355 4.745591 4.361583 4.398479 4.967069 1.786105 0.000000 2.513565 3.949663 3.334504 1.106449 3.442892 4.775296 6.088563 4.726245 5.999420 7.098909 7.074725 6.635912 6.483880 3.600374 3.215962 4.356448 1.787790 1.786827 0.000000 2.517179 3.948642 3.420688 3.371577 1.106282 4.720701 5.998850 4.675734 5.915393 6.984027 6.961165 6.551911 6.418044 4.424967 3.305097 3.723148 4.398808 3.609262 3.289117 0.000000 2.536427 3.258430 4.106708 3.412905 1.104193 3.524096 4.798132 3.179682 4.271148 5.552691 5.349443 5.659229 4.738102 4.962469 4.427932 4.328578 4.383841 3.233472 3.817750 1.788018 0.000000 2.514343 3.218444 3.305339 4.109969 1.104903 3.910306 4.936988 4.177756 5.353494 5.940493 6.126103 5.347777 6.138346 4.313699 3.628442 3.122076 4.955221 4.373206 4.423519 1.788296 1.784847 0.000000 2.983073 2.731192 4.844744 3.045846 3.159089 2.181936 3.461526 1.096657 2.171693 3.899086 3.425559 4.728708 2.749045 5.240886 5.478109 5.277538 3.578396 2.403495 3.949294 3.951253 2.508559 3.842509 0.000000 6.258573 4.555415 7.255079 7.015644 6.884824 3.420676 2.164097 3.899549 3.444789 1.097113 2.174441 2.765964 4.728726 7.208485 8.317413 7.131757 6.902272 6.838592 8.105022 7.975699 6.574830 6.824140 4.996193 0.000000 6.664763 5.311377 8.147241 7.013025 6.935451 3.918293 3.459008 3.429977 2.179666 2.178681 1.096576 4.743985 2.764091 8.268943 9.079532 8.228738 7.076756 6.457444 8.064076 7.937013 6.266674 7.105862 4.336155 2.500798 0.000000 4.380680 2.797301 4.571823 5.318455 5.708342 2.871126 2.173031 4.210260 4.895917 3.290731 4.510289 1.105873 6.387126 4.187859 5.666552 4.460996 4.956984 5.705627 6.273432 6.661029 5.969702 5.660885 4.966629 3.527694 5.410311 0.000000 4.285635 2.753024 4.484492 5.720848 5.090293 2.848868 2.172688 4.195839 4.896287 3.308276 4.522823 1.105543 6.392100 4.481567 5.562297 4.021068 5.688751 6.080683 6.616783 6.101020 5.362091 4.731094 4.947332 3.556174 5.428560 1.767612 0.000000 5.618966 3.895002 5.991816 6.710711 6.548643 3.466646 2.170919 4.641504 4.907657 2.673199 4.084317 1.103865 6.404175 5.791435 7.095545 5.678612 6.488517 6.920335 7.715743 7.600630 6.633771 6.316724 5.606858 2.411159 4.763803 1.794137 1.795366 0.000000 5.349032 5.020539 7.230457 5.107282 5.108742 4.079783 4.914442 2.664910 2.183748 4.636178 3.471237 6.399554 1.104018 7.632473 7.802493 7.632749 5.591226 4.159157 5.862936 5.746012 4.138118 5.722613 2.400881 5.601818 3.828351 6.806478 6.764848 7.029008 0.000000 6.340550 5.637417 8.131624 5.979152 6.498491 4.469242 4.904091 3.233562 2.181134 4.249692 2.937841 6.392381 1.106988 8.327452 8.829274 8.543352 6.162086 5.074842 6.858988 7.236233 5.639030 7.071108 3.430051 5.028482 2.932813 6.756484 7.011348 6.819806 1.783653 0.000000 6.489917 5.761754 8.288231 6.571353 6.203160 4.552268 4.916391 3.338523 2.181544 4.182237 2.826861 6.408073 1.105812 8.666801 8.991696 8.511003 6.968610 5.729333 7.427105 6.986833 5.235949 6.567212 3.601579 4.920915 2.721966 7.021930 6.828546 6.787900 1.785520 1.779562 0.000000 0.9984804 0.4468393 0.3457897 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= 171 171 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 34256 LenC2= 6566 LenP2D= 21244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -793.435513905670 -793.593411607714 -0.157897702044 -793.870540399573 -0.277128791860 -793.870551134138 -0.000010734565 -793.877607310898 -0.007056176759 -793.878129554214 -0.000522243316 -793.878157263491 -0.000027709277 -793.878159295445 -0.000002031954 -793.878338215571 -0.000178920126 -793.878338512356 -0.000000296785 -793.878338498131 0.000000014225 -793.878338561980 -0.000000063849 -793.878338565534 -0.000000003555 -793.878338565716 -0.000000000182 -793.878338565750 -0.000000000034 -793.878338565770 -0.000000000020 -793.878338566 16 7.910789053042e+02 -3.663652152170e+03 1.178151346182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.81637219e-01 4.76062432e-02 -2.72185244e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 14 8 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 -0.042137120 0.002828736 -0.002235999 0.037904747 -0.007646536 0.004240267 -0.005692803 -0.007656335 -0.007774627 -0.006551458 -0.000107733 0.010467500 -0.005022924 0.010466766 -0.004384582 0.000785240 -0.000394909 0.000495999 0.003276314 0.002984778 -0.001827748 0.007544819 -0.003845168 0.002260687 0.001275885 0.005851307 -0.003205984 0.005361414 -0.004431096 0.002588004 0.005263349 -0.001334580 0.001000465 -0.008949413 -0.005371557 0.002437342 0.006541779 0.008962589 -0.004523177 0.000118189 -0.003532042 0.001257860 -0.002882079 -0.002280255 -0.002123814 0.000411554 -0.000106004 -0.003193275 0.000185915 -0.003430626 0.001615670 0.000314522 0.002235150 0.002362728 -0.003040670 -0.000146062 0.002953379 -0.002635204 0.003287893 -0.001455620 0.000336725 0.003039925 0.001803329 0.000539983 0.000812712 -0.003473693 -0.002726491 0.003964240 -0.002244329 0.001453405 -0.003996269 0.002137717 0.006719353 0.000602673 -0.000107630 -0.003396222 0.000267820 0.003155768 -0.003181252 -0.002174993 -0.002000995 0.004124890 -0.002247062 0.001296079 -0.003365901 0.002265796 -0.001406839 0.003560274 0.002156667 0.002697996 0.003863180 -0.001025825 -0.002812479 0.042137120 0.007040010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -793.898452259465 -793.899171498249 -0.000719238784 -793.899172300748 -0.000000802499 -793.899172544391 -0.000000243643 -793.899227244545 -0.000054700155 -793.899227537733 -0.000000293188 -793.899227477389 0.000000060344 -793.899227596465 -0.000000119075 -793.899227600649 -0.000000004184 -793.899227600890 -0.000000000241 -793.899227600946 -0.000000000056 -793.899227600958 -0.000000000012 -793.899227601 12 7.901872142301e+02 -3.642298194459e+03 1.168023095248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.474591 -18.756143 -9.950686 -9.904223 -9.896258 -9.890016 -9.889953 -9.885677 -9.884123 -9.878831 -9.878158 -9.875293 -9.875257 -5.092960 -3.506186 -3.502020 -3.501999 -0.921246 -0.761862 -0.699462 -0.658586 -0.646782 -0.638492 -0.619773 -0.617534 -0.579178 -0.542809 -0.506940 -0.465731 -0.419725 -0.416491 -0.393661 -0.376741 -0.373309 -0.366896 -0.364296 -0.358973 -0.358130 -0.352856 -0.348473 -0.344945 -0.343179 -0.341407 -0.321213 -0.319718 -0.300854 -0.293894 -0.282532 -0.278851 -0.258933 -0.242723 -0.202727 -0.176686 -0.019686 -0.013987 0.033643 0.054675 0.064716 0.075461 0.093722 0.103500 0.113470 0.116186 0.130954 0.131938 0.133455 0.141292 0.154120 0.158383 0.163600 0.169485 0.172657 0.175860 0.177903 0.179565 0.188523 0.191767 0.196744 0.207532 0.214735 0.217777 0.225911 0.240177 0.250879 0.251371 0.257578 0.257937 0.268889 0.272335 0.279165 0.287893 0.296041 0.318532 0.325051 0.335041 0.338184 0.346511 0.356365 0.382657 0.384536 0.389205 0.392483 0.396922 0.407629 0.421400 0.424766 0.435744 0.441266 0.445561 0.458598 0.481037 0.489167 0.496618 0.519068 0.521799 0.567450 0.575389 0.590202 0.631630 0.647068 0.679155 0.702680 0.756177 0.775144 0.794273 0.840357 0.846515 0.878602 0.887906 0.898535 0.918293 0.953318 0.978841 0.988995 0.998970 1.033342 1.047929 1.064821 1.071469 1.078851 1.085103 1.096309 1.099523 1.105993 1.112195 1.151610 1.158213 1.160743 1.165579 1.193312 1.207527 1.263329 1.283245 1.337202 1.343256 1.459159 1.751255 4.964338 4.992127 5.054154 5.615605 22.309740 22.553504 22.587038 22.591246 22.600882 22.612129 22.638993 22.658024 22.696144 22.729321 22.816819 41.580656 142.958118 92.155846 29.117136 15.956857 15.956369 15.955147 15.954644 15.953849 15.956168 15.955021 15.955677 15.955617 15.956299 15.955595 13.060530 12.094365 12.098378 12.099333 2.584251 1.544626 1.516493 1.533525 1.508806 1.388653 1.318811 1.326404 1.550808 1.559706 1.540468 1.612557 1.199853 1.263268 1.326821 1.102693 1.015647 0.916749 1.134084 1.108635 0.976450 0.955008 1.116666 1.104643 0.999109 1.334788 1.223599 1.351865 1.525004 1.411502 1.203898 1.411623 1.426270 2.097783 1.211735 1.553975 1.409395 1.520012 1.703751 1.441149 1.257850 1.190784 1.150965 1.098562 1.558669 1.325255 1.084798 0.962878 0.956194 1.066219 1.025792 1.094277 1.236760 1.120993 1.030404 1.368816 1.165074 1.220944 1.058249 1.016212 0.990015 1.256190 1.329421 1.669082 0.973758 1.530478 1.371396 1.519540 1.428966 1.444267 1.473398 1.615145 1.472109 1.496447 1.562052 1.394094 1.337127 1.431449 1.244099 1.443078 1.479678 2.120473 2.159114 1.157998 1.693754 2.114236 2.004248 1.709106 2.285062 1.476567 1.657099 1.804258 2.311317 1.945650 1.967969 2.704168 1.925265 2.202854 1.857245 2.447026 2.262522 2.495053 3.202162 2.461798 1.948504 2.327582 2.493387 2.258796 2.817925 2.819708 3.031951 2.857694 3.080183 3.113855 3.026763 3.073862 3.035586 2.899314 2.698025 2.663665 2.667995 2.550103 2.585164 2.589787 2.574117 2.651320 2.684542 2.642495 2.720980 2.826392 2.727345 2.683615 2.717069 2.662097 2.893980 2.678457 2.853839 2.734589 2.925648 5.356228 9.662251 9.689759 9.912685 21.978920 57.410041 57.412973 57.399855 57.392639 57.406125 57.393409 57.395074 57.393457 57.392785 57.396055 57.384476 105.843100 369.880869 7.901872142301D+02 PT6378.400S 2018-04-15T23:18:48.000+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 Si O 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 1.494075 -0.717948 -1.039877 -1.043918 -1.038978 0.398231 0.269019 -0.639467 0.530783 -0.399507 -0.406000 -0.814332 -0.825540 0.242444 0.230116 0.247107 0.243905 0.246536 0.230704 0.229435 0.243795 0.242521 0.251699 0.230768 0.230537 0.229813 0.227057 0.227373 0.222937 0.228637 0.228074 0.00000 -9.89002 -9.88995 -9.88568 -9.88412 -9.87883 -9.87816 -9.87529 -9.87526 -5.09296 -3.50619 -3.50202 -3.50200 -0.92125 -0.76186 -0.69946 -0.65859 -0.64678 -0.63849 -0.61977 -0.61753 -0.57918 -0.54281 -0.50694 -0.46573 -0.41973 -0.41649 -0.39366 -0.37674 -0.37331 -0.36690 -0.36430 -0.35897 -0.35813 -0.35286 -0.34847 -0.34494 -0.34318 -0.34141 -0.32121 -0.31972 -0.30085 -0.29389 -0.28253 -0.27885 -0.25893 -0.24272 -0.20273 -0.17669 -0.01969 -0.01399 0.03364 0.05467 0.06472 0.07546 0.09372 0.10350 0.11347 0.11619 0.13095 0.13194 0.13345 0.14129 0.15412 0.15838 0.16360 0.16948 0.17266 0.17586 0.17790 0.17956 0.18852 0.19177 0.19674 0.20753 0.21473 0.21778 0.22591 0.24018 0.25088 0.25137 0.25758 0.25794 0.26889 0.27234 0.27916 0.28789 0.29604 0.31853 0.32505 0.33504 0.33818 0.34651 0.35636 0.38266 0.38454 0.38920 0.39248 0.39692 0.40763 0.42140 0.42477 0.43574 0.44127 0.44556 0.45860 0.48104 0.48917 0.49662 0.51907 0.52180 0.56745 0.57539 0.59020 0.63163 0.64707 0.67915 0.70268 0.75618 0.77514 0.79427 0.84036 0.84652 0.87860 0.88791 0.89853 0.91829 0.95332 0.97884 0.98900 0.99897 1.03334 1.04793 1.06482 1.07147 1.07885 1.08510 1.09631 1.09952 1.10599 1.11219 1.15161 1.15821 1.16074 1.16558 1.19331 1.20753 1.26333 1.28324 1.33720 1.34326 1.45916 1.75126 4.96434 4.99213 5.05415 5.61561 22.30974 22.55350 22.58704 22.59125 22.60088 22.61213 22.63899 22.65802 22.69614 22.72932 22.81682 41.58066 142.95812 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 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0.21338 -0.10646 0.24998 -0.32816 0.36989 -0.07686 0.08989 -0.04211 0.10030 0.21163 -0.07115 -0.24811 0.08218 -0.07873 -0.07190 -0.37157 -0.17872 -0.07415 0.08465 -0.00024 -0.50298 -0.62586 0.00446 -0.54572 -0.17681 -0.01749 -0.06553 0.02122 -0.07632 -0.22068 0.46117 -0.00751 -0.16964 -0.15620 0.10564 -0.25914 0.18775 -0.36641 -0.02001 0.00890 -0.44438 -0.18003 -1.06065 -0.91008 -0.32615 0.15160 0.23797 -0.43691 -0.08540 -0.69024 -0.15161 1.74700 0.07123 1.03560 0.04154 0.25654 -0.41171 0.45121 -0.07804 0.06235 -0.14973 0.16299 -0.27780 -0.05511 -0.10064 -0.69886 -0.14022 -0.15008 -0.14590 0.02490 -0.01213 -0.01805 -0.02321 -0.01222 -0.06527 -0.01920 0.01196 0.00022 0.04163 0.00298 -0.10802 0.06509 -0.00988 -0.01889 0.01788 0.00550 -0.00211 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74955 1.22055 0.89662 1.08456 0.82053 0.26208 1.96994 1.97473 1.97679 0.01308 0.01052 0.00945 0.36991 0.43404 0.45938 0.11657 0.11816 0.14396 1.13217 0.85967 0.91504 0.94187 0.99585 1.23075 1.24640 0.28032 0.49429 0.51949 1.17415 0.81445 0.70497 0.82649 0.92286 0.92296 0.91636 0.24657 0.25282 0.24248 1.17415 0.81444 0.70243 0.83826 0.90786 0.92278 0.92726 0.22425 0.25319 0.26246 1.17415 0.81444 0.70218 0.84031 0.90943 0.91836 0.93118 0.22596 0.24550 0.27060 1.17446 0.81389 0.77121 0.32559 0.76099 0.95091 0.81174 -0.04244 -0.03512 0.18532 1.17437 0.81398 0.75335 0.39909 0.91043 0.89205 0.78753 -0.13709 -0.11399 0.21383 1.17432 0.81396 0.74579 0.54063 0.91894 0.90436 0.81476 0.16712 0.20564 0.29495 1.17442 0.81401 0.75693 0.39276 0.90955 0.89983 0.76131 -0.22879 -0.16053 0.20244 1.17441 0.81405 0.75308 0.53632 0.91676 0.92825 0.76329 0.09297 0.14827 0.25879 1.17436 0.81410 0.74690 0.54995 0.92526 0.90801 0.79005 0.18169 0.04564 0.25938 1.17420 0.81432 0.72425 0.71726 0.93115 0.86953 0.92742 0.22096 0.16240 0.24093 1.17420 0.81431 0.72361 0.73042 0.92743 0.87709 0.92353 0.24411 0.16659 0.23380 0.50183 0.24727 0.50201 0.27028 0.50191 0.24760 0.50135 0.24606 0.50359 0.25420 0.50145 0.26287 0.50140 0.26390 0.50320 0.24496 0.50162 0.24827 0.51784 0.25962 0.51710 0.25656 0.51637 0.25780 0.50725 0.25932 0.50734 0.26008 0.51208 0.27932 0.51207 0.26993 0.50788 0.26114 0.50878 0.26465 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 Si O 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 1.369575 -0.615864 -1.024107 -1.027078 -1.032112 0.283435 0.306453 -0.580483 0.478065 -0.386184 -0.395318 -0.782400 -0.815085 0.250905 0.227700 0.250486 0.252596 0.242216 0.235674 0.234695 0.251845 0.250108 0.222546 0.226336 0.225831 0.233431 0.232581 0.208605 0.217992 0.230980 0.226575 0.00000 -6.23184880e-01 5.23496234e-01 -1.29379869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5840 1.3306 -0.3289 2.0947 -77.8483 -82.9774 -89.8052 -1.5466 1.4517 -0.2980 5.6953 0.5662 -6.2615 -1.5466 1.4517 -0.2980 73.2703 -19.2044 -6.7872 35.5538 2.4811 -1.5437 18.0074 -9.8754 -1.2990 0.4314 -2874.9366 -1314.6360 -422.2478 -57.7355 -124.8456 -35.9506 18.9344 -155.9825 29.4232 -704.0698 -586.8276 -294.4463 -1.6867 -40.3208 8.1862 0 -793.8992276 4.91E-9 1.82E-5 4.2343393,0.4209689,-4.6553083,-1.1498737,1.0792963,-0.2215222 C01 [X(C11H18O1Si1)] -0.6231849 0.5234962 -0.1293799 @ 0.000027331 -0.000010230 0.000022116 -0.000075501 0.000035886 -0.000029236 -0.000028660 -0.000001004 -0.000012906 -0.000027613 0.000026698 -0.000011170 0.000002326 0.000009382 -0.000048178 0.000052230 -0.000054600 0.000015105 -0.000014032 0.000013379 -0.000003168 -0.000006381 0.000018399 0.000023079 -0.000017931 0.000008584 -0.000002064 0.000021841 0.000011343 -0.000011687 0.000004840 -0.000012831 -0.000021456 0.000016613 0.000014865 0.000019315 0.000003577 -0.000005734 0.000000209 0.000030304 -0.000002464 0.000009222 0.000003509 -0.000029670 0.000007625 0.000012299 -0.000008259 -0.000000523 0.000001823 -0.000014000 0.000004682 0.000009309 -0.000020289 0.000007645 0.000002905 -0.000016809 0.000008926 0.000002686 -0.000002168 0.000010345 -0.000006032 0.000001391 0.000017694 0.000013328 -0.000006514 0.000018154 -0.000016767 0.000003414 -0.000003838 0.000002136 0.000005621 -0.000001136 -0.000003721 0.000013799 0.000000378 0.000000267 -0.000000246 -0.000015418 0.000011362 -0.000005163 -0.000017105 0.000006243 0.000001693 -0.000002928 -0.000005718 0.000010213 -0.000007215 -0.000021027 0.000010873 0.000010092 -0.000001547 0.000004440 0.000013441 176.20259999999996 AuxInfo=1/0/N:13,12,3,4,5,11,10,8,9,7,6,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s7;s9s10;s7;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000286937 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H18OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.20259999999996 0 1 AuxInfo=1/0/N:13,12,3,4,5,11,10,8,9,7,6,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s7;s9s10;s7;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26842.inp" -scrdir="/scratch/" chk=000286937-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 000286937 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 28 16 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 27.9769284 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000043 0.126328 0.031085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.976240e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.1886311199 174 396 174 53 53 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 31 31 31 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 0 176.20259999999996 AuxInfo=1/0/N:13,12,3,4,5,11,10,8,9,7,6,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s7;s9s10;s7;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.765338 0.000000 1.896422 2.843294 0.000000 1.907264 3.011109 3.141864 0.000000 1.906130 2.997477 3.147125 3.160925 0.000000 2.893458 1.394249 4.230465 3.727337 3.685020 0.000000 4.121731 2.394980 5.110782 5.028190 4.926963 1.425140 0.000000 3.357779 2.471492 5.060717 3.713172 3.729348 1.418299 2.471352 0.000000 4.773329 3.760006 6.454394 4.996572 4.983320 2.468623 2.878553 1.416135 0.000000 5.312697 3.679440 6.474652 6.012883 5.906827 2.427117 1.414136 2.802447 2.455047 0.000000 5.586938 4.215131 7.050800 6.013290 5.942188 2.821784 2.473079 2.432359 1.416828 1.413293 0.000000 4.518037 2.804172 4.937796 5.647604 5.517776 2.547907 1.514249 3.855319 4.392698 2.566201 3.870632 0.000000 5.702677 5.025353 7.519089 5.605461 5.644007 3.863192 4.399169 2.553890 1.520674 3.853567 2.555841 5.913279 0.000000 2.508655 3.048069 1.104347 3.333757 4.099427 4.400571 5.121966 5.347058 6.697132 6.501528 7.181333 4.783770 7.831064 0.000000 2.518092 3.831269 1.105533 3.395562 3.397608 5.187593 6.161957 5.860528 7.274126 7.500944 7.986841 6.041287 8.214192 1.790316 0.000000 2.505686 3.035156 1.104302 4.093677 3.340725 4.376181 5.060708 5.351084 6.689299 6.441757 7.144486 4.690254 7.845587 1.785741 1.790389 0.000000 2.514965 3.170158 3.367065 1.104879 4.106078 3.861136 4.982235 4.025447 5.230756 5.974597 6.090865 5.472109 5.940990 3.185316 3.729819 4.355815 0.000000 2.543007 3.352236 4.109197 1.104127 3.348194 3.670109 5.020283 3.242464 4.371773 5.786136 5.535224 5.905354 4.745591 4.361583 4.398479 4.967068 1.786104 0.000000 2.513565 3.949663 3.334504 1.106449 3.442892 4.775296 6.088563 4.726244 5.999419 7.098909 7.074724 6.635912 6.483880 3.600374 3.215963 4.356448 1.787789 1.786827 0.000000 2.517178 3.948643 3.420688 3.371576 1.106283 4.720701 5.998851 4.675734 5.915393 6.984027 6.961166 6.551911 6.418044 4.424967 3.305097 3.723148 4.398808 3.609262 3.289117 0.000000 2.536427 3.258430 4.106708 3.412905 1.104192 3.524097 4.798133 3.179683 4.271148 5.552691 5.349443 5.659229 4.738103 4.962469 4.427932 4.328578 4.383841 3.233472 3.817750 1.788018 0.000000 2.514342 3.218444 3.305338 4.109968 1.104904 3.910305 4.936988 4.177756 5.353494 5.940493 6.126103 5.347776 6.138347 4.313699 3.628442 3.122075 4.955220 4.373205 4.423518 1.788297 1.784847 0.000000 2.983073 2.731193 4.844745 3.045846 3.159089 2.181937 3.461527 1.096657 2.171693 3.899087 3.425559 4.728709 2.749045 5.240886 5.478110 5.277538 3.578396 2.403495 3.949294 3.951254 2.508560 3.842510 0.000000 6.258573 4.555415 7.255079 7.015644 6.884824 3.420676 2.164097 3.899550 3.444789 1.097113 2.174441 2.765964 4.728726 7.208485 8.317413 7.131757 6.902271 6.838592 8.105021 7.975699 6.574830 6.824140 4.996193 0.000000 6.664763 5.311378 8.147241 7.013025 6.935451 3.918293 3.459009 3.429978 2.179666 2.178681 1.096576 4.743985 2.764092 8.268943 9.079532 8.228738 7.076756 6.457444 8.064076 7.937013 6.266675 7.105862 4.336155 2.500797 0.000000 4.380680 2.797301 4.571822 5.318455 5.708342 2.871126 2.173031 4.210260 4.895916 3.290731 4.510289 1.105873 6.387126 4.187858 5.666552 4.460996 4.956983 5.705626 6.273432 6.661029 5.969702 5.660884 4.966629 3.527695 5.410311 0.000000 4.285635 2.753024 4.484493 5.720848 5.090293 2.848868 2.172688 4.195840 4.896287 3.308277 4.522823 1.105544 6.392101 4.481567 5.562297 4.021068 5.688750 6.080683 6.616783 6.101021 5.362091 4.731094 4.947333 3.556175 5.428561 1.767612 0.000000 5.618965 3.895001 5.991816 6.710711 6.548642 3.466645 2.170918 4.641504 4.907656 2.673199 4.084317 1.103864 6.404175 5.791434 7.095545 5.678612 6.488516 6.920334 7.715742 7.600629 6.633771 6.316723 5.606858 2.411159 4.763803 1.794137 1.795366 0.000000 5.349032 5.020539 7.230456 5.107281 5.108741 4.079783 4.914443 2.664910 2.183748 4.636178 3.471237 6.399554 1.104019 7.632473 7.802493 7.632748 5.591226 4.159157 5.862935 5.746012 4.138119 5.722613 2.400880 5.601818 3.828351 6.806478 6.764849 7.029008 0.000000 6.340551 5.637418 8.131625 5.979152 6.498491 4.469243 4.904092 3.233562 2.181135 4.249693 2.937841 6.392382 1.106989 8.327453 8.829275 8.543352 6.162086 5.074842 6.858988 7.236233 5.639031 7.071109 3.430051 5.028482 2.932813 6.756484 7.011350 6.819807 1.783654 0.000000 6.489918 5.761754 8.288231 6.571353 6.203160 4.552268 4.916391 3.338523 2.181544 4.182236 2.826861 6.408073 1.105812 8.666802 8.991697 8.511003 6.968610 5.729333 7.427105 6.986833 5.235950 6.567212 3.601579 4.920915 2.721966 7.021929 6.828546 6.787900 1.785521 1.779562 0.000000 C11H18OSi 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 0 176.20259999999996 AuxInfo=1/0/N:13,12,3,4,5,11,10,8,9,7,6,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s7;s9s10;s7;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9984804 0.4468393 0.3457897 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= 7021 NPrTT= 34256 LenC2= 6566 LenP2D= 21244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -793.483026239669 -793.624422404698 -0.141396165028 -793.887819857222 -0.263397452524 -793.889767531529 -0.001947674307 -793.898754513032 -0.008986981503 -793.899148468921 -0.000393955889 -793.899165850093 -0.000017381172 -793.899171870819 -0.000006020726 -793.899173659595 -0.000001788776 -793.899173935131 -0.000000275536 -793.899173952558 -0.000000017428 -793.899174148278 -0.000000195720 -793.899174158555 -0.000000010276 -793.899174159166 -0.000000000612 -793.899174159250 -0.000000000084 -793.899174159234 0.000000000017 -793.899174159 16 7.901873939342e+02 -3.642298362073e+03 1.168023162860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596595. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.68D-15 1.04D-09 XBig12= 2.72D+02 8.24D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.68D-15 1.04D-09 XBig12= 6.27D+01 1.62D+00. 93 vectors produced by pass 2 Test12= 6.68D-15 1.04D-09 XBig12= 2.08D-01 5.84D-02. 93 vectors produced by pass 3 Test12= 6.68D-15 1.04D-09 XBig12= 2.38D-05 5.93D-04. 46 vectors produced by pass 4 Test12= 6.68D-15 1.04D-09 XBig12= 3.69D-09 8.11D-06. 3 vectors produced by pass 5 Test12= 6.68D-15 1.04D-09 XBig12= 3.67D-13 7.14D-08. 2 vectors produced by pass 6 Test12= 6.68D-15 1.04D-09 XBig12= 3.67D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 423 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.121 -6.111 157.768 1.160 0.487 100.301 300.041 -11.487 278.653 3.242 0.583 154.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1522.400S 2018-04-15T23:25:15.000+02:00 -65.47459 -18.75613 -9.95068 -9.90422 -9.89626 -9.89001 -9.88995 -9.88568 -9.88412 -9.87883 -9.87815 -9.87529 -9.87524 -5.09296 -3.50619 -3.50202 -3.50200 -0.92124 -0.76186 -0.69946 -0.65858 -0.64678 -0.63849 -0.61977 -0.61753 -0.57918 -0.54281 -0.50694 -0.46573 -0.41972 -0.41649 -0.39366 -0.37674 -0.37330 -0.36689 -0.36429 -0.35897 -0.35813 -0.35286 -0.34847 -0.34495 -0.34318 -0.34141 -0.32121 -0.31971 -0.30085 -0.29389 -0.28253 -0.27885 -0.25893 -0.24272 -0.20273 -0.17669 -0.01969 -0.01398 0.03366 0.05469 0.06474 0.07549 0.09373 0.10350 0.11347 0.11619 0.13097 0.13193 0.13348 0.14130 0.15412 0.15839 0.16360 0.16948 0.17266 0.17587 0.17790 0.17958 0.18853 0.19177 0.19675 0.20754 0.21474 0.21779 0.22590 0.24017 0.25087 0.25137 0.25759 0.25795 0.26890 0.27233 0.27918 0.28791 0.29605 0.31853 0.32505 0.33505 0.33819 0.34652 0.35637 0.38265 0.38454 0.38920 0.39247 0.39693 0.40762 0.42146 0.42478 0.43571 0.44128 0.44555 0.45861 0.48097 0.48917 0.49662 0.51903 0.52178 0.56760 0.57541 0.59020 0.63163 0.64707 0.67913 0.70266 0.75613 0.77513 0.79425 0.84035 0.84652 0.87860 0.88791 0.89853 0.91829 0.95331 0.97883 0.98899 0.99895 1.03335 1.04793 1.06484 1.07148 1.07885 1.08511 1.09632 1.09952 1.10598 1.11220 1.15160 1.15823 1.16075 1.16560 1.19330 1.20752 1.26331 1.28324 1.33720 1.34327 1.45912 1.75127 4.96434 4.99211 5.05414 5.61560 22.30974 22.55350 22.58705 22.59125 22.60088 22.61214 22.63899 22.65803 22.69614 22.72932 22.81682 41.58067 142.95812 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 Si O 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 1.370086 -0.615997 -1.024153 -1.027128 -1.032244 0.283564 0.306599 -0.580645 0.478056 -0.386229 -0.395409 -0.782470 -0.815114 0.250874 0.227659 0.250474 0.252579 0.242192 0.235640 0.234708 0.251842 0.250110 0.222610 0.226345 0.225851 0.233431 0.232597 0.208613 0.217986 0.230986 0.226584 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si O C C C C C C C C C C C 1.370086 -0.615997 -0.295146 -0.296717 -0.295583 0.283564 0.306599 -0.358035 0.478056 -0.159883 -0.169558 -0.107829 -0.139557 0.00000 -6.11846059e-01 -5.51277056e-01 2.82658254e-02 1.81121105e+02 -6.11052206e+00 1.57767959e+02 1.16015469e+00 4.86624149e-01 1.00301301e+02 -46.7053 -14.5616 -6.0444 -0.0020 -0.0016 -0.0009 9.8636 25.7749 42.9742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -46.6282 25.2826 42.8038 73.9836 85.2408 107.2723 115.7470 125.7543 132.0788 160.8994 177.8662 182.7896 211.1151 230.9127 265.4075 267.7773 311.2043 313.7688 432.0048 448.8752 454.8942 505.8801 586.3560 592.9401 667.6123 695.6349 706.9400 724.2490 741.3811 746.0356 791.8330 806.3919 811.5436 822.0340 856.9311 910.6468 913.5902 923.0227 941.2560 941.9672 998.3556 1007.8365 1042.6783 1047.0619 1129.8386 1164.7532 1212.8075 1277.5555 1279.4620 1302.5822 1303.3861 1315.3501 1371.7555 1392.1479 1395.1488 1402.2804 1433.8369 1444.1138 1445.0180 1447.4301 1447.8312 1455.8528 1461.9923 1467.2445 1470.0593 1482.1714 1505.3837 1586.1411 1616.4715 2973.7548 2979.0387 2984.6853 2986.6563 2990.2480 3052.6340 3057.0749 3079.2951 3083.7926 3085.3588 3086.0365 3093.0185 3096.4079 3097.9272 3100.5132 3113.1058 3127.5718 3139.3511 1.0237 3.3557 2.9999 3.1934 1.0665 1.1207 1.0460 1.0493 2.2246 2.7610 2.7231 2.9628 3.0766 2.8108 3.5449 3.1682 3.3553 3.3976 4.8397 2.7602 3.6969 5.3828 3.6706 4.2262 6.2190 2.8550 2.7639 2.7071 4.2549 1.1827 4.6206 1.4051 1.2740 1.4885 1.4776 1.5697 1.5464 1.6089 1.3480 2.1432 1.7872 1.5432 1.5414 1.5192 1.9475 1.9375 1.8044 1.7912 2.7639 1.2047 1.2201 1.1921 5.9794 1.7361 1.2493 1.8040 1.0538 1.0538 1.0531 1.0472 1.0507 1.0464 1.0484 1.0871 1.0533 1.1274 3.3073 6.1855 6.6066 1.0372 1.0361 1.0351 1.0350 1.0346 1.0972 1.0968 1.0989 1.0973 1.1003 1.0975 1.0978 1.0985 1.0981 1.0984 1.0869 1.0904 1.0966 0.0013 0.0013 0.0032 0.0103 0.0046 0.0076 0.0083 0.0098 0.0229 0.0421 0.0508 0.0583 0.0808 0.0883 0.1471 0.1338 0.1915 0.1971 0.5322 0.3277 0.4507 0.8116 0.7436 0.8754 1.6331 0.8140 0.8138 0.8366 1.3779 0.3878 1.7069 0.5383 0.4944 0.5926 0.6393 0.7670 0.7605 0.8076 0.7036 1.1204 1.0495 0.9236 0.9873 0.9813 1.4647 1.5487 1.5638 1.7225 2.6658 1.2043 1.2212 1.2152 6.6292 1.9825 1.4327 2.0901 1.2764 1.2949 1.2956 1.2926 1.2977 1.3068 1.3203 1.3789 1.3411 1.4592 4.4158 9.1687 10.1711 5.4040 5.4173 5.4327 5.4395 5.4507 6.0239 6.0393 6.1394 6.1484 6.1712 6.1580 6.1876 6.2056 6.2090 6.2212 6.2061 6.2842 6.3676 0.4155 0.6652 0.5102 0.3463 0.0404 0.8716 0.0258 0.0852 1.0909 0.7995 0.6296 2.3977 2.4333 2.7479 6.2413 3.9420 5.9959 4.9035 10.3577 4.6723 2.0768 4.9306 8.8590 2.5350 14.6949 10.8929 8.9009 0.2970 2.5663 0.1389 18.7762 10.5074 47.1539 25.4502 14.1128 88.2897 109.2249 244.5372 5.1758 129.9687 37.1181 29.6446 5.3542 14.9703 93.7900 40.1663 1.9054 43.0678 147.9285 53.9821 46.0708 36.2545 0.5543 33.1589 17.8641 33.1674 0.4217 1.1486 2.2596 5.7836 10.0556 13.7500 18.8593 2.4086 10.0775 61.5492 82.5218 48.2236 46.4798 44.0675 34.5677 9.8831 9.4498 10.3173 22.6151 21.0745 20.6868 9.2919 26.3606 19.8223 24.0462 8.8274 16.4010 14.7177 14.2229 39.9054 19.5580 14 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.53 0.51 0.17 0.26 -0.43 -0.15 0.39 0.00 0.00 0.01 0.00 0.00 0.17 0.00 0.01 0.07 0.09 0.14 -0.10 -0.12 -0.16 -0.08 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 0.13 0.01 0.00 0.04 0.01 0.00 -0.15 0.01 0.00 -0.10 0.00 0.00 -0.11 0.01 0.00 0.10 0.06 0.11 0.13 0.00 0.01 -0.04 -0.04 -0.08 0.15 0.05 0.25 -0.05 0.15 0.20 -0.18 0.13 0.07 -0.16 -0.18 -0.09 -0.17 -0.18 -0.25 -0.12 -0.08 -0.24 -0.02 0.00 0.00 0.25 0.01 0.01 -0.26 0.01 0.01 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