Gaussian 09 GINC-KIMIK2026 CBGUSER 000017318 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1894999999999 0 1 AuxInfo=1/0/N:16,15,10,11,12,8,9,7,14,13,6,2,3,4,5,1/E:(3,4,5)(12,13,14)/CRV:1.3,9.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9544.inp" -scrdir="/scratch/" chk=000017318.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 000017318 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 28 16 16 16 16 16 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 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 2 3 4 7 10 11 12 9 13 13 8 17 18 9 19 20 21 22 23 24 25 26 27 28 29 30 31 14 15 16 32 33 34 35 36 1.6781 1.6771 1.6776 1.8786 1.4206 1.4202 1.4204 1.421 1.3657 1.2229 1.5302 1.0965 1.0966 1.5233 1.098 1.0979 1.0963 1.0964 1.0942 1.0955 1.0955 1.0952 1.0956 1.0944 1.0943 1.0955 1.0954 1.4895 1.498 1.3411 1.095 1.0949 1.0954 1.0856 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 9 1 1 1 8 8 17 7 7 7 9 9 19 5 5 5 8 8 21 2 2 2 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 5 5 6 13 13 15 14 14 14 32 32 33 14 14 35 1 1 1 1 1 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 3 4 7 4 7 7 10 11 12 13 8 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 14 14 15 16 16 32 33 34 33 34 34 35 36 36 109.3098 108.6664 109.3082 108.9316 110.5878 110.0048 119.3684 119.582 119.5011 116.0888 115.4123 108.3732 107.974 109.1973 109.1676 106.3339 111.5961 110.6794 110.6656 108.9832 109.2175 105.5011 108.8721 109.383 109.4662 110.0035 109.9712 109.1301 108.0552 111.2743 111.2493 107.9598 107.9683 110.1938 111.1173 111.4296 108.0521 110.2399 107.9097 107.9476 108.0279 111.4795 111.1252 107.9304 107.8802 110.2488 125.483 109.9623 124.5548 120.3206 117.3129 122.3665 110.5481 110.5508 111.9398 108.7138 107.4711 107.4818 120.8244 122.6792 116.4964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 3 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 13 13 13 9 9 1 1 1 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 5 5 6 6 13 13 13 16 16 16 13 13 15 15 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 14 14 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 9 9 9 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 16 16 10 10 10 11 11 11 12 12 12 8 17 18 8 17 18 8 17 18 23 24 25 26 27 28 29 30 31 8 21 22 6 14 9 19 20 9 19 20 9 19 20 5 21 22 5 21 22 5 21 22 15 16 15 16 32 33 34 32 33 34 35 36 35 36 -58.8324 59.9338 179.9982 -60.396 -178.9972 59.9936 59.6316 178.6355 -59.9992 179.9984 -57.2228 57.5673 59.6079 -177.6133 -62.8232 -60.7621 62.0167 176.8068 -179.949 -61.5919 61.698 -64.4643 58.9018 177.3324 -177.0981 -58.6744 64.7448 179.9946 -59.7738 59.7523 0.0076 -179.9477 -178.0336 -56.4758 60.119 59.6266 -178.8155 -62.2208 -56.2415 65.3163 -178.0889 179.3542 59.5067 -60.7159 56.8192 -63.0283 176.749 -57.9661 -177.8136 61.9638 -0.0403 179.9523 -179.9961 -0.0036 -60.2122 60.2159 -179.9905 119.7957 -119.7763 0.0174 -179.9881 0.0032 0.0043 179.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 216 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 36 36 36 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= 9870 NPrTT= 48600 LenC2= 8409 LenP2D= 26033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.63D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00362 0.00457 0.00789 0.00904 0.01051 0.01179 0.01415 0.01423 0.01431 0.02145 0.02381 0.02854 0.02981 0.03293 0.03316 0.03721 0.03735 0.04877 0.04969 0.05258 0.05377 0.05907 0.06872 0.07212 0.07314 0.07868 0.08157 0.08525 0.09693 0.09973 0.09978 0.10118 0.10529 0.10545 0.10583 0.11123 0.11997 0.12360 0.12838 0.13362 0.13622 0.15694 0.15900 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16003 0.16008 0.16033 0.16051 0.16100 0.17166 0.19043 0.20835 0.20951 0.21888 0.22317 0.24621 0.24939 0.24985 0.25002 0.25228 0.25539 0.27867 0.29705 0.30156 0.32711 0.33463 0.33908 0.34001 0.34068 0.34072 0.34089 0.34101 0.34168 0.34180 0.34184 0.34191 0.34195 0.34211 0.34247 0.34259 0.34311 0.34320 0.34567 0.35196 0.35251 0.35501 0.36816 0.38761 0.39293 0.42108 0.42401 0.42855 0.44110 0.51546 0.58257 0.91567 RFO step: Lambda=-5.35602344D-08. 1 2 3 0.00127707 0.00000205 0.00000000 0.00000132 0.00000003 0.00000003 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 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 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 3.25704 3.24715 3.24718 3.57848 2.76404 2.75492 2.75496 2.81683 2.64859 2.37506 2.93109 2.09385 2.09395 2.89077 2.09058 2.09060 2.09065 2.09066 2.08270 2.09249 2.09242 2.09709 2.09422 2.08247 2.08246 2.09424 2.09709 2.83759 2.86217 2.57339 2.08763 2.08763 2.08466 2.06980 2.07014 1.95803 1.95659 1.83753 1.76486 1.97509 1.97625 2.19750 2.19320 2.19291 2.02132 1.97453 1.88873 1.88806 1.92884 1.92885 1.84996 1.93408 1.92807 1.92794 1.90785 1.90774 1.85645 1.86835 1.89603 1.89591 1.95918 1.95917 1.88354 1.86435 1.94371 1.94264 1.90873 1.90821 1.89572 1.95411 1.94980 1.86113 1.89668 1.89775 1.90303 1.86112 1.95000 1.95390 1.90309 1.89769 1.89669 2.13633 1.93875 2.20811 2.07511 2.04421 2.16387 1.93760 1.93757 1.93324 1.85568 1.89876 1.89877 2.11854 2.10251 2.06214 -0.98627 0.98562 3.14155 -1.04207 -3.12991 1.03408 1.04506 3.13393 -1.03087 -3.14021 -0.99687 1.00010 0.99852 -3.14133 -1.14436 -0.99684 1.14650 -3.13971 -3.12049 -1.03741 1.08084 -1.03089 1.10107 -3.10451 3.10810 -1.09730 1.03467 -3.13930 -1.01999 1.02465 0.00041 -3.14120 -3.13749 -1.02036 1.02880 1.02477 -3.14129 -1.09213 -1.01743 1.09970 -3.13433 -3.13984 1.06438 -1.06101 1.01435 -1.06462 3.09317 -1.01108 -3.09005 1.06775 0.00154 -3.14012 -3.14008 0.00145 -1.03069 1.02952 3.14100 2.11097 -2.11200 -0.00052 -3.14140 -0.00011 0.00012 3.14141 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00007 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00010 0.00010 0.00007 0.00016 0.00010 0.00014 0.00048 -0.00005 -0.00009 -0.00010 0.00005 0.00004 0.00002 0.00003 0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 0.00003 0.00002 0.00003 0.00014 0.00002 -0.00001 0.00002 0.00002 0.00004 0.00004 0.00002 0.00009 -0.00002 -0.00051 0.00008 0.00017 0.00023 -0.00020 -0.00061 -0.00066 -0.00002 0.00049 -0.00026 -0.00025 0.00007 0.00001 -0.00012 0.00010 0.00002 0.00010 -0.00008 -0.00007 -0.00008 -0.00015 -0.00012 -0.00013 0.00013 0.00009 0.00016 -0.00002 0.00001 -0.00007 0.00002 -0.00002 0.00007 0.00009 -0.00003 0.00002 0.00000 -0.00003 -0.00006 0.00000 -0.00008 0.00010 -0.00003 -0.00001 0.00002 0.00013 -0.00010 -0.00004 0.00004 0.00001 -0.00005 0.00005 0.00003 -0.00006 0.00002 -0.00001 -0.00003 0.00000 0.00013 -0.00013 0.00016 0.00030 0.00023 -0.00047 -0.00054 -0.00095 0.00107 0.00121 0.00158 0.00013 0.00036 -0.00004 0.00026 0.00050 0.00010 -0.00011 0.00013 -0.00027 0.00147 0.00149 0.00154 0.00200 0.00205 0.00197 -0.00240 -0.00248 -0.00244 0.00034 0.00034 0.00039 0.00001 -0.00008 -0.00033 -0.00035 -0.00038 -0.00040 -0.00041 -0.00044 -0.00030 -0.00032 -0.00034 -0.00005 0.00011 -0.00025 -0.00009 0.00008 -0.00029 0.00009 0.00026 -0.00011 0.00005 0.00005 -0.00005 -0.00004 0.00008 0.00016 0.00011 0.00008 0.00015 0.00010 -0.00003 0.00002 -0.00003 0.00003 0.00008 0.00004 0.00005 -0.00002 -0.00008 0.00002 0.00003 -0.00004 -0.00003 0.00005 -0.00005 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00009 0.00000 0.00005 0.00006 0.00005 0.00001 -0.00008 -0.00011 -0.00005 0.00006 -0.00004 -0.00006 0.00003 0.00004 -0.00004 0.00000 0.00003 0.00002 -0.00004 -0.00002 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00004 -0.00004 -0.00004 0.00001 0.00004 0.00001 0.00002 -0.00009 0.00008 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00017 0.00013 0.00015 -0.00042 -0.00031 -0.00043 0.00076 0.00067 0.00079 -0.00010 -0.00005 -0.00015 -0.00005 0.00000 -0.00010 -0.00018 -0.00013 -0.00023 0.00109 0.00114 0.00109 0.00004 0.00003 0.00004 -0.00027 -0.00027 -0.00027 0.00027 0.00025 0.00026 -0.00001 0.00004 0.00017 0.00014 0.00019 0.00015 0.00012 0.00017 0.00016 0.00013 0.00018 -0.00006 -0.00005 -0.00008 -0.00008 -0.00006 -0.00009 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0.00183 0.00188 0.00237 0.00002 0.00032 -0.00018 0.00021 0.00050 0.00000 -0.00029 0.00000 -0.00050 0.00256 0.00264 0.00263 0.00204 0.00208 0.00201 -0.00267 -0.00275 -0.00271 0.00060 0.00059 0.00065 0.00000 -0.00004 -0.00017 -0.00021 -0.00019 -0.00025 -0.00029 -0.00027 -0.00014 -0.00019 -0.00017 -0.00011 0.00006 -0.00033 -0.00016 0.00001 -0.00038 0.00003 0.00021 -0.00018 -0.00002 0.00007 -0.00007 0.00002 0.00021 0.00025 0.00021 0.00012 0.00016 0.00012 -0.00022 0.00016 -0.00012 0.00025 3.25711 3.24729 3.24733 3.57854 2.76412 2.75504 2.75513 2.81726 2.64851 2.37502 2.93095 2.09389 2.09399 2.89075 2.09061 2.09063 2.09063 2.09065 2.08272 2.09250 2.09243 2.09712 2.09424 2.08249 2.08248 2.09424 2.09711 2.83773 2.86218 2.57339 2.08764 2.08764 2.08469 2.06983 2.07015 1.95806 1.95648 1.83702 1.76498 1.97532 1.97654 2.19731 2.19251 2.19214 2.02124 1.97508 1.88843 1.88775 1.92894 1.92890 1.84980 1.93418 1.92812 1.92805 1.90774 1.90764 1.85639 1.86815 1.89592 1.89578 1.95931 1.95929 1.88370 1.86435 1.94373 1.94254 1.90879 1.90820 1.89576 1.95420 1.94973 1.86112 1.89670 1.89774 1.90301 1.86108 1.94988 1.95402 1.90310 1.89769 1.89673 2.13637 1.93873 2.20809 2.07513 2.04422 2.16384 1.93764 1.93757 1.93322 1.85569 1.89875 1.89875 2.11856 2.10259 2.06204 -0.98594 0.98606 -3.14125 -1.04297 -3.13076 1.03270 1.04689 3.13581 -1.02850 -3.14018 -0.99655 0.99992 0.99872 -3.14083 -1.14435 -0.99713 1.14650 -3.14021 -3.11794 -1.03477 1.08347 -1.02885 1.10315 -3.10249 3.10543 -1.10005 1.03196 -3.13870 -1.01940 1.02530 0.00041 -3.14125 -3.13766 -1.02057 1.02861 1.02452 -3.14158 -1.09240 -1.01757 1.09951 -3.13449 -3.13995 1.06444 -1.06134 1.01419 -1.06461 3.09279 -1.01105 -3.08984 1.06756 0.00151 -3.14006 -3.14014 0.00147 -1.03048 1.02977 3.14122 2.11109 -2.11184 -0.00040 3.14157 0.00005 0.00000 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000011 0.006592 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.569082e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 2 3 4 7 10 11 12 9 13 13 8 17 18 9 19 20 21 22 23 24 25 26 27 28 29 30 31 14 15 16 32 33 34 35 36 1.7236 1.7183 1.7183 1.8936 1.4627 1.4578 1.4579 1.4906 1.4016 1.2568 1.5511 1.108 1.1081 1.5297 1.1063 1.1063 1.1063 1.1063 1.1021 1.1073 1.1073 1.1097 1.1082 1.102 1.102 1.1082 1.1097 1.5016 1.5146 1.3618 1.1047 1.1047 1.1032 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 4 1 1 1 9 1 1 1 8 8 17 7 7 7 9 9 19 5 5 5 8 8 21 2 2 2 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 5 5 6 13 13 15 14 14 14 32 32 33 14 14 35 1 1 1 1 1 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 3 4 7 4 7 7 10 11 12 13 8 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 14 14 15 16 16 32 33 34 33 34 34 35 36 36 112.1869 112.1046 105.2826 101.1188 113.1645 113.2307 125.9075 125.6609 125.6444 115.8128 113.132 108.2164 108.1778 110.5142 110.5149 105.9949 110.8148 110.4702 110.4626 109.3117 109.3054 106.3669 107.0484 108.6344 108.6278 112.2528 112.2524 107.9191 106.8196 111.3661 111.3053 109.3621 109.3322 108.6166 111.962 111.7154 106.6351 108.672 108.7331 109.0354 106.6343 111.7269 111.9505 109.0388 108.7299 108.6726 122.4026 111.0821 126.5153 118.8948 117.1247 123.9805 111.0161 111.0146 110.7666 106.3224 108.791 108.7916 121.3832 120.465 118.1518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 4 7 2 3 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 13 13 13 9 9 1 1 1 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 5 5 6 6 13 13 13 16 16 16 13 13 15 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 9 9 9 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 16 10 10 10 11 11 11 12 12 12 8 17 18 8 17 18 8 17 18 23 24 25 26 27 28 29 30 31 8 21 22 6 14 9 19 20 9 19 20 9 19 20 5 21 22 5 21 22 5 21 22 15 16 15 16 32 33 34 32 33 34 35 36 35 -56.5091 56.472 -180.0023 -59.7062 -179.3308 59.2484 59.8777 179.5611 -59.0645 -179.9207 -57.1163 57.3017 57.2107 -179.9848 -65.5669 -57.1147 65.6898 -179.8922 -178.7912 -59.439 61.9274 -59.0655 63.0866 -177.8751 178.0811 -62.8705 59.2824 -179.8688 -58.4413 58.7079 0.0232 -179.9778 -179.765 -58.4626 58.9457 58.715 -179.9826 -62.5743 -58.2944 63.008 -179.5837 -179.8995 60.9843 -60.7916 58.1179 -60.9984 177.2258 -57.9306 -177.0469 61.1773 0.088 -179.9158 -179.9131 0.0831 -59.0543 58.987 179.9662 120.9497 -121.0089 -0.0297 180.0109 -0.0063 0.0069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1894999999999 AuxInfo=1/0/N:16,15,10,11,12,8,9,7,14,13,6,2,3,4,5,1/E:(3,4,5)(12,13,14)/CRV:1.3,9.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678079 0.000000 1.677055 2.736723 0.000000 1.677604 2.726230 2.729918 0.000000 5.282284 6.635972 5.644350 5.672414 0.000000 6.949987 8.002657 7.480789 7.520340 2.302054 0.000000 1.878600 2.903411 2.925297 2.915437 3.760427 5.151491 0.000000 2.887502 4.283070 3.456131 3.454510 2.395825 4.212589 1.530166 0.000000 4.252250 5.427198 4.848650 4.869350 1.421012 2.714952 2.525393 1.523282 0.000000 2.678144 1.420641 3.254327 3.250438 7.909104 9.385473 4.247572 5.520846 6.766784 0.000000 2.679755 3.271667 1.420203 4.062439 5.958803 7.561642 3.417568 3.995030 5.127784 3.807127 0.000000 2.679308 3.249735 4.061894 1.420390 6.016464 7.642987 3.403061 3.996948 5.170713 3.794228 5.305645 0.000000 6.537248 7.787094 6.932065 6.968933 1.365658 1.222933 4.884105 3.665983 2.364555 9.110922 7.124990 7.200666 0.000000 7.592842 8.974835 7.821880 7.860649 2.339361 2.404287 6.097228 4.717758 3.661662 10.237832 8.060157 8.139912 1.489515 0.000000 7.468373 8.999994 7.514103 7.546981 2.712024 3.732494 6.256764 4.748721 4.127353 10.146165 7.878449 7.946462 2.591451 1.498018 0.000000 8.850979 10.173050 9.105942 9.149504 3.568898 2.804573 7.274408 5.964584 4.772050 11.470174 9.271837 9.361589 2.418736 1.341075 2.488666 0.000000 2.455576 3.087029 3.837983 3.139723 4.060632 5.153280 1.096450 2.155684 2.757595 4.452979 4.398512 3.144358 5.042542 6.330648 6.627493 7.433663 0.000000 2.450105 3.083397 3.151901 3.826942 4.036343 5.113657 1.096578 2.155398 2.730426 4.448428 3.164687 4.379544 5.009898 6.302246 6.608246 7.401230 1.755268 0.000000 3.070783 4.575269 3.060423 3.751028 2.614181 4.607246 2.175696 1.098004 2.148057 5.691636 3.458983 4.598692 3.912345 4.765512 4.589004 6.047741 3.073398 2.535451 0.000000 3.101100 4.593434 3.792427 3.089561 2.626749 4.613468 2.175477 1.097942 2.151017 5.717451 4.631209 3.476844 3.922962 4.779632 4.606726 6.060435 2.515178 3.072944 1.747990 0.000000 4.531198 5.528202 4.972038 5.461816 2.062822 2.687592 2.767126 2.159821 1.096313 6.892241 4.943828 5.866924 2.643295 4.006142 4.641793 4.978801 3.106799 2.516397 2.501246 3.062173 0.000000 4.560004 5.555281 5.467881 5.025613 2.063946 2.688446 2.776361 2.159500 1.096431 6.925035 5.847815 5.022476 2.644465 4.006919 4.642649 4.979215 2.555690 3.079149 3.059603 2.497250 1.786592 0.000000 3.596463 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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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74952 1.22060 0.89611 1.08440 0.82947 0.06925 1.97732 1.97455 1.97171 0.00906 0.01085 0.01319 0.46413 0.41569 0.37385 0.14815 0.07123 0.13024 1.13217 0.85971 0.91558 0.93249 0.99549 1.28764 1.20576 0.22134 0.53380 0.48859 1.13215 0.85974 0.91557 0.93051 1.29619 0.99477 1.20052 0.53678 0.22102 0.47410 1.13215 0.85974 0.91530 0.93050 1.29633 0.99474 1.20066 0.53758 0.22154 0.47383 1.13229 0.85933 0.94699 0.87826 1.00026 1.25909 1.20395 0.12638 0.45616 0.37034 1.13247 0.85921 0.97383 0.83873 1.30067 1.02420 1.07812 0.43687 0.37411 0.20638 1.17413 0.81432 0.69606 0.79774 0.90403 0.92054 0.91594 0.21689 0.29899 0.22062 1.17423 0.81421 0.72193 0.61102 0.84356 0.94485 0.89460 0.03292 0.19744 0.11591 1.17432 0.81412 0.74688 0.59490 0.77637 0.98258 0.86490 -0.00022 0.21169 0.09150 1.17428 0.81439 0.74601 0.65595 0.73434 0.97278 0.95423 0.06903 0.19314 0.19832 1.17429 0.81440 0.74566 0.65745 0.96813 0.75382 0.93847 0.18436 0.08618 0.20010 1.17429 0.81440 0.74561 0.65735 0.96862 0.75459 0.93698 0.18545 0.08688 0.19904 1.17452 0.81391 0.80660 0.21099 0.84806 0.74705 0.89715 0.11684 0.16256 0.07325 1.17441 0.81399 0.76492 0.33938 0.92378 0.76819 0.89676 -0.05047 0.21316 -0.17825 1.17416 0.81428 0.72648 0.71220 0.94334 0.93679 0.86866 0.21166 0.23203 0.13887 1.17442 0.81413 0.75820 0.63103 0.94331 0.71255 0.96663 0.13683 0.24497 0.27243 0.51003 0.23499 0.51005 0.23688 0.51484 0.25663 0.51485 0.25574 0.51738 0.26465 0.51732 0.26381 0.51808 0.24916 0.51832 0.25714 0.51837 0.25782 0.52003 0.26842 0.51871 0.25804 0.51738 0.24129 0.51749 0.24174 0.51870 0.25763 0.52003 0.26904 0.51060 0.25005 0.51063 0.24993 0.51362 0.26820 0.51823 0.25374 0.51270 0.22921 1.1245 0.0228 -0.1905 1.1407 -96.3955 -93.7240 -115.8879 0.1647 14.6503 -0.1278 5.6070 8.2785 -13.8855 0.1647 14.6503 -0.1278 -58.2759 0.1475 -3.5011 9.1282 0.1976 -31.1994 -41.6528 -0.1647 0.5838 0.0763 -7123.6272 -808.3293 -695.1195 -0.0260 206.9746 0.0002 -0.5841 21.2914 -0.5235 -1450.9662 -1582.1727 -254.5967 0.4166 -29.1617 0.4454 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 0 228.1894999999999 AuxInfo=1/0/N:16,15,10,11,12,8,9,7,14,13,6,2,3,4,5,1/E:(3,4,5)(12,13,14)/CRV:1.3,9.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.723552 0.000000 1.718316 2.856575 0.000000 1.718333 2.855209 2.654068 0.000000 5.306559 6.667507 5.699260 5.701220 0.000000 6.984371 8.020472 7.577157 7.585166 2.330646 0.000000 1.893649 2.876993 3.016371 3.017531 3.821667 5.192952 0.000000 2.880880 4.276358 3.492163 3.492746 2.428784 4.236253 1.551068 0.000000 4.256125 5.411608 4.915981 4.920153 1.490600 2.738545 2.536173 1.529731 0.000000 2.840250 1.462666 3.505623 3.503485 8.049715 9.476033 4.307898 5.630825 6.842911 0.000000 2.828197 3.522123 1.457838 4.080118 6.098169 7.784823 3.647187 4.122317 5.313284 4.102828 0.000000 2.828025 3.521426 4.080087 1.457861 6.097697 7.796712 3.646928 4.119866 5.317424 4.102090 5.471570 0.000000 6.603189 7.854106 7.036873 7.041615 1.401573 1.256827 4.977264 3.731055 2.450651 9.273855 7.326552 7.331587 0.000000 7.671777 9.061831 7.925279 7.927804 2.394415 2.465832 6.212109 4.809462 3.773034 10.438870 8.227770 8.228262 1.501586 0.000000 7.513921 9.065894 7.561663 7.559152 2.737655 3.787577 6.352309 4.822336 4.224412 10.349503 7.951354 7.941963 2.597429 1.514593 0.000000 8.946372 10.270617 9.233786 9.238545 3.639823 2.877412 7.398407 6.067667 4.888099 11.674003 9.471683 9.476675 2.444135 1.361779 2.540470 0.000000 2.474961 3.038288 3.928317 3.278142 4.144219 5.207484 1.108017 2.199557 2.783058 4.457746 4.650455 3.457044 5.154666 6.463290 6.742590 7.572965 0.000000 2.474455 3.039255 3.275206 3.928840 4.143234 5.201386 1.108072 2.199607 2.779753 4.458524 3.455039 4.650670 5.151472 6.461907 6.744581 7.569955 1.769788 0.000000 3.067751 4.580316 3.085266 3.769423 2.643911 4.631819 2.197698 1.106289 2.164089 5.834115 3.511183 4.686981 3.973030 4.859326 4.670420 6.153899 3.116679 2.566408 0.000000 3.071873 4.581757 3.776687 3.090443 2.642256 4.633488 2.197609 1.106300 2.164015 5.836339 4.696540 3.509049 3.973021 4.858128 4.666432 6.154022 2.563438 3.116666 1.771307 0.000000 4.597674 5.565161 5.120175 5.570083 2.121252 2.680160 2.821279 2.201323 1.106326 7.004774 5.221591 6.094205 2.707482 4.093340 4.724877 5.064481 3.162887 2.609345 2.541453 3.103302 0.000000 4.599449 5.564668 5.568102 5.129957 2.121171 2.683982 2.819728 2.201322 1.106332 7.005049 6.089809 5.232725 2.709320 4.094150 4.723411 5.066673 2.611190 3.155304 3.103408 2.542508 1.789159 0.000000 3.715398 2.070500 4.479917 4.464613 8.715877 9.941818 4.900861 6.341452 7.414459 1.102119 4.896979 4.871156 9.864884 11.109481 11.136259 12.295798 4.897497 4.906853 6.624799 6.619822 7.488344 7.481991 0.000000 3.134472 2.132047 3.878913 3.211968 8.349333 9.887631 4.737632 5.939744 7.223028 1.107296 4.748919 3.581915 9.611817 10.712381 10.531350 11.973766 4.793420 5.111182 6.196096 5.939975 7.537201 7.324557 1.802767 0.000000 3.150851 2.131270 3.233951 3.908207 8.359669 9.886918 4.742636 5.951456 7.227777 1.107262 3.587453 4.777580 9.617900 10.723254 10.549993 11.981567 5.113873 4.788994 5.950464 6.218464 7.321107 7.541344 1.802406 1.798594 0.000000 3.129624 3.917918 2.137028 4.531062 5.382121 6.911550 3.320649 3.641644 4.606107 4.772245 1.109731 5.842308 6.514873 7.449744 7.299802 8.638413 4.375464 2.915124 2.967232 4.413484 4.355113 5.453749 5.467210 5.490617 4.411665 0.000000 3.153196 3.265511 2.132831 4.527924 6.941527 8.463319 4.087576 4.871600 6.001923 3.605668 1.108216 5.841640 8.127901 9.126402 8.948256 10.340263 4.963125 3.740371 4.411970 5.490654 5.818256 6.680520 4.243954 4.411968 2.957901 1.801971 0.000000 3.702856 4.489854 2.063856 4.673487 6.604930 8.406066 4.592092 4.823951 6.022349 4.886182 1.101994 6.120552 7.835279 8.579859 8.146424 9.829911 5.628709 4.466338 4.042110 5.303313 5.956435 6.883462 5.727666 5.428596 4.217299 1.797610 1.799767 0.000000 3.702821 4.487415 4.673555 2.063865 6.609469 8.424312 4.594017 4.825214 6.031048 4.881999 6.120629 1.101992 7.846214 8.586061 8.141060 9.841439 4.470679 5.630384 5.295925 4.045369 6.891017 5.973637 5.697352 4.202627 5.459153 6.563361 6.561828 6.624654 0.000000 3.151598 3.262927 4.528861 2.132998 6.937010 8.469999 4.083055 4.865648 6.001208 3.605375 5.841652 1.108223 8.128303 9.122934 8.936192 10.340995 3.736078 4.959537 5.479911 4.405918 6.681110 5.822441 4.210913 2.965905 4.438706 6.275767 6.012297 6.563499 1.799809 0.000000 3.130680 3.921256 4.529938 2.136907 5.378787 6.925099 3.321688 3.637032 4.610333 4.775541 5.842186 1.109731 6.518727 7.446865 7.283912 8.641237 2.920491 4.377878 4.402015 2.958180 5.460462 4.367745 5.446775 4.415364 5.516929 6.012968 6.277925 6.561438 1.797571 1.801984 0.000000 7.046275 8.627281 6.879291 7.208088 2.690699 4.093891 6.003215 4.477815 4.078291 9.871086 7.149743 7.784773 2.889259 2.171298 1.104725 3.267322 6.560538 6.320708 4.088900 4.450631 4.465648 4.804685 10.688527 10.106026 9.968483 6.490984 8.171173 7.258441 8.015822 8.783272 7.244897 0.000000 7.049910 8.628612 7.218405 6.881239 2.691079 4.092829 6.003582 4.479628 4.078046 9.873336 7.801865 7.141659 2.888764 2.171280 1.104726 3.267621 6.316429 6.562523 4.458536 4.086966 4.805763 4.462165 10.685618 9.952796 10.131875 7.267423 8.801187 8.031496 7.255755 8.159448 6.473563 1.768280 0.000000 8.552787 10.131727 8.527184 8.524076 3.832143 4.620123 7.444890 5.908250 5.321576 11.392563 8.899025 8.888401 3.525352 2.166973 1.103156 2.668634 7.835633 7.837900 5.710373 5.706391 5.788448 5.787046 12.201180 11.547794 11.568018 8.260435 9.920282 9.013963 9.007103 9.907173 8.242870 1.795130 1.795137 0.000000 9.815189 11.205089 10.013816 10.017383 4.538258 3.972698 8.348265 6.955951 5.874195 12.585294 10.256960 10.259518 3.465142 2.146528 2.797152 1.095293 8.557940 8.555819 6.964972 6.964518 6.086598 6.088264 13.248420 12.850971 12.861303 9.447063 11.169967 10.532354 10.541227 11.168598 9.446410 3.569301 3.569778 2.465893 0.000000 9.226456 10.420547 9.628552 9.635964 4.003080 2.546054 7.549791 6.360580 5.015257 11.857574 9.813968 9.824452 2.631207 2.137101 3.532546 1.095468 7.628743 7.623696 6.551626 6.553104 5.047881 5.051453 12.394951 12.210960 12.213825 8.927263 10.605890 10.259506 10.277186 10.611690 8.937523 4.182789 4.182929 3.760374 1.879342 0.000000 0.9200446 0.1483034 0.1459168 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 48600 LenC2= 8352 LenP2D= 25727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.78D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 201 201 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1057.13246829346 -1057.16140284249 -0.028934549033 -1057.45122291872 -0.289820076232 -1057.28098976093 0.170233157789 -1057.56126754342 -0.280277782481 -1057.57947997671 -0.018212433292 -1057.58084776113 -0.001367784419 -1057.58099483212 -0.000147070996 -1057.58100258099 -0.000007748867 -1057.58081284434 0.000189736650 -1057.58081254610 0.000000298242 -1057.58081330413 -0.000000758027 -1057.58081340498 -0.000000100849 -1057.58081345633 -0.000000051355 -1057.58081346135 -0.000000005019 -1057.58081346152 -0.000000000169 -1057.58081346153 -0.000000000010 -1057.58081346152 0.000000000003 -1057.58081346 18 1.054149635652e+03 -5.020562907349e+03 1.642078332642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.42407321e-01 8.95654495e-03 -7.49322764e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027796324 -0.002087161 0.008057598 -0.007654210 0.000415228 0.022620678 0.003420105 -0.007581455 -0.024080019 0.003199673 0.007371145 -0.024787587 -0.001523132 -0.000367370 -0.023838737 0.001365438 0.000562739 0.049546624 0.002510137 0.000754880 0.004970468 -0.001259611 0.000334535 -0.008897829 0.029078822 -0.000455028 0.013232004 0.022854871 0.000367706 0.004333635 0.001194987 0.018627291 -0.002338619 0.001739519 -0.018323466 -0.002513927 -0.020677927 -0.000323454 -0.039465967 0.004084382 -0.000059376 -0.005030306 0.000856400 0.000013203 -0.003853516 -0.018747611 0.000216198 0.004280118 0.001071770 -0.005283208 0.005977371 0.000487199 0.005362456 0.006229680 -0.000092138 0.005205210 -0.003504276 -0.000160578 -0.005233621 -0.003256088 -0.000558097 0.004051720 0.007262958 -0.000820350 -0.003770488 0.007347310 0.003694913 0.000032264 0.005148744 0.002974508 -0.004577105 -0.007144105 0.002943912 0.004749149 -0.007011866 -0.006992333 0.003616502 0.006498073 0.004121184 0.002660401 0.008031250 0.000312971 0.003648891 -0.004483349 0.000431599 -0.003748013 -0.004542253 0.004243538 -0.002340700 0.008121555 -0.006781543 -0.003723598 0.006537759 0.006423184 0.002665883 -0.002625617 0.006395244 -0.002895799 -0.002585791 -0.006008671 0.000038629 -0.000960556 -0.005469028 -0.000001957 -0.004752528 0.001137197 0.000077770 0.007477110 0.049546624 0.010459469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1057.60096740102 -1057.60097923778 -0.000011836755 -1057.60097884957 0.000000388211 -1057.60097935302 -0.000000503452 -1057.60097937388 -0.000000020863 -1057.60097937973 -0.000000005847 -1057.60097937986 -0.000000000134 -1057.60097937987 -0.000000000009 -1057.60097938 8 1.052879394731e+03 -4.964428387108e+03 1.615101035809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 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 -65.524764 -18.803906 -18.756955 -18.754975 -18.753727 -18.753706 -10.024494 -9.955269 -9.945631 -9.945618 -9.942773 -9.931827 -9.910297 -9.908260 -9.901178 -9.894774 -5.140009 -3.552017 -3.551206 -3.548709 -1.003149 -0.924910 -0.924536 -0.901622 -0.900346 -0.743917 -0.722901 -0.649216 -0.631347 -0.626247 -0.617036 -0.611728 -0.569210 -0.537293 -0.490842 -0.478088 -0.446143 -0.439545 -0.432052 -0.425977 -0.411251 -0.401924 -0.401389 -0.394130 -0.390345 -0.385740 -0.384532 -0.382911 -0.375432 -0.373738 -0.369588 -0.345012 -0.342827 -0.338948 -0.331137 -0.312826 -0.306541 -0.297311 -0.279427 -0.265071 -0.255680 -0.237276 -0.237231 -0.232576 -0.230675 -0.224744 -0.222747 -0.084352 0.002589 0.026618 0.036173 0.045033 0.051132 0.063081 0.085178 0.092826 0.102471 0.104397 0.112420 0.118446 0.124672 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57.391728 105.849120 105.850310 105.849636 105.843850 105.841104 369.883834 1.052879394731D+03 PT2833.800S 2017-04-22T19:33:32.000+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 Si O O O O O 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 1.590692 -0.572569 -0.561345 -0.562376 -0.233065 -0.224595 -0.959262 -0.350680 -0.257052 -0.512460 -0.522866 -0.523191 0.149066 0.334138 -0.758477 -0.654516 0.254988 0.253075 0.228535 0.229407 0.217966 0.218874 0.232758 0.224533 0.223806 0.211557 0.223252 0.241326 0.240769 0.223671 0.210935 0.239356 0.239435 0.218187 0.228033 0.258093 0.00000 -18.75371 -10.02449 -9.95527 -9.94563 -9.94562 -9.94277 -9.93183 -9.91030 -9.90826 -9.90118 -9.89477 -5.14001 -3.55202 -3.55121 -3.54871 -1.00315 -0.92491 -0.92454 -0.90162 -0.90035 -0.74392 -0.72290 -0.64922 -0.63135 -0.62625 -0.61704 -0.61173 -0.56921 -0.53729 -0.49084 -0.47809 -0.44614 -0.43955 -0.43205 -0.42598 -0.41125 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-0.00627 -0.00029 0.03547 -0.01164 0.00022 -0.00003 -0.00022 0.01771 -0.05695 0.14537 0.05852 -0.00009 -0.04339 -0.00237 -0.00003 0.00006 0.00004 -0.00089 0.00003 -0.00176 -0.03063 0.00006 0.00003 -0.01599 0.00036 -0.03991 0.00178 0.10330 -0.12414 0.10407 0.00130 -0.11796 -0.17986 -0.35603 -0.70362 -0.00987 0.11195 0.15246 -0.00649 0.06426 -0.04965 0.00046 -0.00081 -0.17248 0.10198 -0.29612 -0.03944 0.24965 0.00716 0.85631 -0.36824 -0.01887 -0.39494 -0.03786 0.74563 -0.94787 0.00937 -0.14713 -0.75863 -0.14732 -0.22012 0.07698 0.00868 -0.46393 0.02807 -0.63244 0.00330 0.08023 0.03273 -0.27554 0.00838 0.00750 -1.19310 -0.24918 -0.00342 0.66768 1.30036 -0.13907 0.01468 0.01273 0.15538 0.93101 0.45752 -0.04409 -0.06220 0.11890 0.14352 0.05924 0.00104 -0.26132 0.23834 1.84422 -1.89630 1.02465 -0.00242 -0.15636 -0.01880 0.72711 0.62873 0.04610 -0.00671 -0.19416 0.18421 0.13485 0.00742 0.70352 -0.40111 -0.33903 -0.11969 0.00753 -0.43165 0.59479 -0.37333 -0.12300 -0.80481 0.02442 0.30054 -0.10394 0.06459 0.00965 0.00339 -0.00041 0.00128 -0.03599 0.00016 -0.12245 -0.00152 0.26869 -0.38675 -0.09308 0.00939 0.40543 2.45022 -0.04942 2.62574 -0.73556 1.55609 -0.05762 -0.05836 -0.00022 0.31848 -0.15390 0.48701 0.01195 0.00474 -0.02005 0.01220 -0.08347 -0.01231 -0.01477 0.00054 0.01526 -0.07352 -0.02144 0.10662 -0.01961 0.08462 -0.01244 0.00030 0.05746 0.01034 -0.01437 0.00198 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74952 1.22060 0.89618 1.08484 0.82673 0.10663 1.97591 1.97266 1.97123 0.00990 0.01190 0.01306 0.44578 0.39326 0.37589 0.16620 0.10285 0.12207 1.13226 0.85967 0.91995 0.93602 0.97336 1.27942 1.19674 0.24606 0.54480 0.50430 1.13224 0.85969 0.92026 0.93485 1.29034 0.96895 1.19547 0.54543 0.23595 0.49412 1.13224 0.85969 0.92028 0.93481 1.29024 0.96900 1.19550 0.54542 0.23590 0.49413 1.13241 0.85926 0.95102 0.90355 0.97987 1.25207 1.18079 0.16348 0.46783 0.38368 1.13253 0.85916 0.97583 0.85549 1.30146 1.02322 1.05107 0.45052 0.38504 0.21629 1.17419 0.81434 0.69639 0.80323 0.88941 0.91606 0.90666 0.20949 0.30350 0.21819 1.17426 0.81424 0.72154 0.62288 0.83617 0.94167 0.88862 0.03551 0.19162 0.11194 1.17444 0.81410 0.74742 0.62310 0.75461 0.97487 0.84494 0.01518 0.21351 0.09230 1.17437 0.81442 0.74693 0.66316 0.69374 0.96198 0.96545 0.05739 0.19545 0.20347 1.17437 0.81443 0.74564 0.66548 0.95666 0.70578 0.95987 0.18862 0.06539 0.21377 1.17437 0.81443 0.74563 0.66548 0.95677 0.70613 0.95944 0.18878 0.06558 0.21352 1.17464 0.81391 0.80695 0.26011 0.83060 0.73116 0.88058 0.10359 0.17393 0.06482 1.17446 0.81404 0.76421 0.36243 0.91177 0.76449 0.88753 -0.05876 0.21781 -0.17993 1.17420 0.81430 0.72489 0.72527 0.93822 0.93250 0.85965 0.21178 0.23308 0.13969 1.17446 0.81417 0.75826 0.63905 0.93302 0.70623 0.96131 0.13544 0.24790 0.26333 0.50474 0.23901 0.50472 0.23927 0.51088 0.26123 0.51088 0.26157 0.51210 0.26447 0.51212 0.26452 0.51391 0.25669 0.51344 0.26798 0.51352 0.26816 0.51395 0.28046 0.51364 0.27012 0.51363 0.24701 0.51363 0.24702 0.51363 0.26997 0.51395 0.28044 0.50634 0.25288 0.50635 0.25298 0.51028 0.27537 0.51288 0.25837 0.50738 0.23769 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 Si O O O O O 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 1.554810 -0.592578 -0.577297 -0.577209 -0.273951 -0.250613 -0.931452 -0.338452 -0.254455 -0.476366 -0.490023 -0.490134 0.159696 0.341958 -0.753582 -0.633155 0.256245 0.256006 0.227890 0.227547 0.223430 0.223356 0.229400 0.218579 0.218327 0.205585 0.216244 0.239358 0.239345 0.216404 0.205609 0.240780 0.240669 0.214352 0.228753 0.254926 0.00000 4.81745806e-01 -5.30286449e-03 -1.07231690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2245 -0.0135 -0.2726 1.2545 -93.9204 -92.4511 -115.2726 0.0933 15.8347 -0.0091 6.6276 8.0969 -14.7246 0.0933 15.8347 -0.0091 -53.0437 0.4073 -8.7056 16.6194 -0.5766 -28.7888 -37.2639 -0.2194 -6.1552 -0.1721 -7122.9966 -836.9453 -785.7021 -9.0642 271.9940 -13.5046 -1.6676 21.1507 -1.6297 -1476.5705 -1617.2346 -265.5583 0.7624 -47.4971 -4.7031 0 -1057.6009794 8.069E-9 1.65E-5 4.9274787,6.0198696,-10.9473483,0.0693519,11.7727373,-0.0067679 C01 [X(C10H20O5Si1)] 0.4817458 -0.0053029 -0.1072317 @ -0.000040306 -0.000003794 -0.000012178 0.000028976 0.000016307 -0.000009543 0.000018091 0.000007428 -0.000007940 0.000048098 -0.000006876 -0.000009636 -0.000074182 -0.000006239 -0.000032847 -0.000000116 0.000000617 0.000007886 -0.000028738 0.000001035 -0.000034036 0.000016217 0.000000442 0.000034046 0.000060954 0.000004754 0.000055918 -0.000026437 -0.000008412 0.000014741 -0.000010075 -0.000011141 0.000006098 -0.000025087 0.000002967 0.000009970 0.000044458 0.000004422 -0.000006151 -0.000018946 -0.000003649 -0.000010494 0.000003241 0.000005871 0.000002011 0.000009115 -0.000020751 -0.000000945 0.000012700 -0.000005660 0.000008499 0.000012404 0.000002844 0.000009609 -0.000007376 0.000004341 -0.000004759 -0.000006724 -0.000003057 -0.000005824 -0.000005263 -0.000000177 -0.000002016 -0.000004145 -0.000003795 -0.000005055 0.000004699 -0.000004483 0.000004469 0.000002622 -0.000000673 -0.000010247 0.000002518 0.000008544 0.000002364 -0.000006199 0.000002259 0.000000215 0.000003571 0.000002017 0.000005568 0.000001331 0.000002470 -0.000003825 0.000000006 -0.000000624 -0.000004953 0.000004383 -0.000000431 0.000002762 -0.000005230 -0.000001822 0.000000029 0.000002158 0.000001497 -0.000002864 -0.000000022 -0.000001778 0.000000454 -0.000004860 0.000000560 -0.000002982 -0.000007251 0.000006483 -0.000000561 -0.000004582 0.000008506 0.000002214 228.1894999999999 AuxInfo=1/0/N:16,15,10,11,12,8,9,7,14,13,6,2,3,4,5,1/E:(3,4,5)(12,13,14)/CRV:1.3,9.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000017318 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H20O5Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1894999999999 0 1 AuxInfo=1/0/N:16,15,10,11,12,8,9,7,14,13,6,2,3,4,5,1/E:(3,4,5)(12,13,14)/CRV:1.3,9.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16566.inp" -scrdir="/scratch/" chk=000017318-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 000017318 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 28 16 16 16 16 16 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 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000078 0.000020 0.103612 0.027191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.127990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.8469787820 208 476 208 67 67 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 36 36 36 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 0 228.1894999999999 AuxInfo=1/0/N:16,15,10,11,12,8,9,7,14,13,6,2,3,4,5,1/E:(3,4,5)(12,13,14)/CRV:1.3,9.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.723552 0.000000 1.718316 2.856575 0.000000 1.718333 2.855209 2.654067 0.000000 5.306559 6.667507 5.699259 5.701220 0.000000 6.984371 8.020473 7.577157 7.585166 2.330647 0.000000 1.893649 2.876994 3.016371 3.017532 3.821666 5.192952 0.000000 2.880879 4.276358 3.492162 3.492746 2.428784 4.236253 1.551068 0.000000 4.256124 5.411608 4.915981 4.920153 1.490600 2.738546 2.536172 1.529731 0.000000 2.840250 1.462665 3.505624 3.503484 8.049715 9.476033 4.307898 5.630825 6.842911 0.000000 2.828197 3.522123 1.457839 4.080118 6.098169 7.784824 3.647187 4.122318 5.313284 4.102827 0.000000 2.828024 3.521425 4.080087 1.457861 6.097697 7.796712 3.646928 4.119865 5.317424 4.102090 5.471570 0.000000 6.603189 7.854106 7.036872 7.041616 1.401573 1.256827 4.977264 3.731055 2.450652 9.273855 7.326553 7.331587 0.000000 7.671776 9.061831 7.925278 7.927803 2.394415 2.465832 6.212108 4.809462 3.773034 10.438869 8.227771 8.228261 1.501586 0.000000 7.513921 9.065894 7.561662 7.559153 2.737655 3.787577 6.352308 4.822336 4.224412 10.349503 7.951355 7.941962 2.597429 1.514592 0.000000 8.946373 10.270618 9.233786 9.238545 3.639823 2.877412 7.398407 6.067668 4.888100 11.674003 9.471684 9.476676 2.444135 1.361780 2.540470 0.000000 2.474961 3.038288 3.928317 3.278143 4.144219 5.207484 1.108018 2.199557 2.783058 4.457745 4.650456 3.457043 5.154666 6.463290 6.742590 7.572966 0.000000 2.474455 3.039255 3.275206 3.928840 4.143234 5.201386 1.108071 2.199607 2.779753 4.458523 3.455039 4.650669 5.151472 6.461907 6.744581 7.569955 1.769788 0.000000 3.067751 4.580316 3.085266 3.769423 2.643911 4.631820 2.197698 1.106289 2.164089 5.834114 3.511184 4.686980 3.973031 4.859327 4.670420 6.153899 3.116679 2.566408 0.000000 3.071872 4.581757 3.776687 3.090443 2.642257 4.633489 2.197609 1.106300 2.164015 5.836338 4.696540 3.509049 3.973022 4.858128 4.666432 6.154023 2.563437 3.116666 1.771307 0.000000 4.597674 5.565162 5.120175 5.570083 2.121252 2.680160 2.821279 2.201323 1.106327 7.004774 5.221592 6.094206 2.707482 4.093340 4.724877 5.064481 3.162888 2.609345 2.541454 3.103303 0.000000 4.599448 5.564668 5.568102 5.129957 2.121171 2.683982 2.819727 2.201321 1.106331 7.005048 6.089809 5.232724 2.709321 4.094150 4.723411 5.066674 2.611190 3.155303 3.103407 2.542508 1.789159 0.000000 3.715398 2.070500 4.479917 4.464613 8.715877 9.941819 4.900862 6.341452 7.414459 1.102119 4.896979 4.871156 9.864884 11.109480 11.136258 12.295798 4.897497 4.906853 6.624798 6.619821 7.488344 7.481991 0.000000 3.134472 2.132046 3.878913 3.211967 8.349333 9.887631 4.737632 5.939743 7.223028 1.107296 4.748919 3.581914 9.611817 10.712381 10.531350 11.973766 4.793419 5.111182 6.196095 5.939975 7.537201 7.324556 1.802767 0.000000 3.150852 2.131270 3.233952 3.908207 8.359670 9.886919 4.742637 5.951456 7.227777 1.107262 3.587454 4.777580 9.617900 10.723255 10.549994 11.981568 5.113873 4.788994 5.950464 6.218464 7.321107 7.541344 1.802405 1.798594 0.000000 3.129625 3.917919 2.137029 4.531062 5.382121 6.911550 3.320649 3.641644 4.606107 4.772245 1.109732 5.842308 6.514873 7.449743 7.299802 8.638413 4.375465 2.915125 2.967232 4.413484 4.355113 5.453749 5.467210 5.490617 4.411666 0.000000 3.153196 3.265511 2.132831 4.527923 6.941526 8.463319 4.087576 4.871600 6.001922 3.605668 1.108215 5.841639 8.127901 9.126401 8.948255 10.340262 4.963125 3.740371 4.411970 5.490653 5.818256 6.680519 4.243955 4.411968 2.957901 1.801971 0.000000 3.702856 4.489854 2.063856 4.673487 6.604930 8.406066 4.592092 4.823951 6.022349 4.886182 1.101994 6.120552 7.835280 8.579859 8.146424 9.829912 5.628709 4.466338 4.042110 5.303313 5.956435 6.883461 5.727666 5.428596 4.217300 1.797609 1.799766 0.000000 3.702821 4.487414 4.673555 2.063865 6.609468 8.424312 4.594017 4.825213 6.031048 4.881999 6.120629 1.101992 7.846214 8.586061 8.141060 9.841439 4.470678 5.630384 5.295925 4.045369 6.891018 5.973637 5.697352 4.202627 5.459153 6.563361 6.561827 6.624654 0.000000 3.151598 3.262927 4.528862 2.132999 6.937010 8.470000 4.083056 4.865648 6.001207 3.605375 5.841653 1.108224 8.128303 9.122934 8.936192 10.340996 3.736077 4.959537 5.479911 4.405918 6.681111 5.822440 4.210913 2.965905 4.438706 6.275767 6.012297 6.563499 1.799809 0.000000 3.130680 3.921256 4.529938 2.136908 5.378787 6.925099 3.321689 3.637032 4.610333 4.775541 5.842187 1.109732 6.518726 7.446865 7.283912 8.641237 2.920490 4.377878 4.402015 2.958179 5.460462 4.367745 5.446775 4.415364 5.516929 6.012969 6.277925 6.561439 1.797571 1.801984 0.000000 7.046275 8.627281 6.879290 7.208088 2.690699 4.093891 6.003215 4.477815 4.078292 9.871085 7.149743 7.784772 2.889260 2.171299 1.104725 3.267323 6.560538 6.320708 4.088900 4.450631 4.465648 4.804685 10.688526 10.106025 9.968483 6.490984 8.171172 7.258441 8.015821 8.783272 7.244896 0.000000 7.049909 8.628612 7.218404 6.881238 2.691078 4.092829 6.003581 4.479628 4.078046 9.873335 7.801865 7.141658 2.888763 2.171279 1.104726 3.267621 6.316428 6.562522 4.458535 4.086966 4.805762 4.462165 10.685618 9.952795 10.131875 7.267422 8.801186 8.031496 7.255755 8.159448 6.473562 1.768280 0.000000 8.552787 10.131727 8.527184 8.524076 3.832143 4.620123 7.444890 5.908251 5.321576 11.392562 8.899026 8.888401 3.525352 2.166973 1.103156 2.668634 7.835633 7.837900 5.710373 5.706391 5.788448 5.787046 12.201180 11.547793 11.568018 8.260435 9.920281 9.013963 9.007103 9.907173 8.242869 1.795130 1.795137 0.000000 9.815190 11.205089 10.013816 10.017384 4.538259 3.972698 8.348265 6.955951 5.874196 12.585294 10.256961 10.259518 3.465142 2.146528 2.797153 1.095293 8.557940 8.555819 6.964973 6.964518 6.086598 6.088265 13.248420 12.850971 12.861304 9.447063 11.169967 10.532354 10.541227 11.168599 9.446410 3.569302 3.569779 2.465893 0.000000 9.226456 10.420547 9.628551 9.635964 4.003080 2.546053 7.549790 6.360580 5.015257 11.857574 9.813968 9.824451 2.631207 2.137101 3.532546 1.095468 7.628742 7.623696 6.551626 6.553104 5.047881 5.051453 12.394951 12.210959 12.213825 8.927262 10.605889 10.259506 10.277185 10.611690 8.937522 4.182790 4.182929 3.760375 1.879343 0.000000 C10H20O5Si 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 0 228.1894999999999 AuxInfo=1/0/N:16,15,10,11,12,8,9,7,14,13,6,2,3,4,5,1/E:(3,4,5)(12,13,14)/CRV:1.3,9.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9200446 0.1483034 0.1459168 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= 9870 NPrTT= 48600 LenC2= 8352 LenP2D= 25727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.78D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 201 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1057.16599519656 -1057.14657433517 0.019420861397 -1057.44059060917 -0.294016274000 -1057.18393313288 0.256657476291 -1057.55981856919 -0.375885436313 -1057.59741660349 -0.037598034301 -1057.60038842333 -0.002971819835 -1057.60076026367 -0.000371840345 -1057.60077181859 -0.000011554916 -1057.60077527900 -0.000003460417 -1057.60097648075 -0.000201201747 -1057.60097739037 -0.000000909614 -1057.60097723932 0.000000151043 -1057.60097762076 -0.000000381436 -1057.60097763647 -0.000000015711 -1057.60097763763 -0.000000001161 -1057.60097763781 -0.000000000183 -1057.60097763782 -0.000000000003 -1057.60097763784 -0.000000000029 -1057.60097764 19 1.052879382498e+03 -4.964428352901e+03 1.615101013983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812890. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.45D-15 1.00D-09 XBig12= 2.32D+02 8.57D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.45D-15 1.00D-09 XBig12= 8.85D+01 2.92D+00. 108 vectors produced by pass 2 Test12= 9.45D-15 1.00D-09 XBig12= 2.26D-01 6.30D-02. 108 vectors produced by pass 3 Test12= 9.45D-15 1.00D-09 XBig12= 7.47D-05 9.97D-04. 61 vectors produced by pass 4 Test12= 9.45D-15 1.00D-09 XBig12= 4.49D-09 1.15D-05. 5 vectors produced by pass 5 Test12= 9.45D-15 1.00D-09 XBig12= 6.20D-13 9.44D-08. 1 vectors produced by pass 6 Test12= 9.45D-15 1.00D-09 XBig12= 1.89D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 499 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.731 0.109 120.035 -0.197 0.319 128.239 276.931 0.519 179.010 13.137 1.231 231.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1907.700S 2017-04-22T19:41:37.000+02:00 -65.52477 -18.80391 -18.75696 -18.75498 -18.75372 -18.75371 -10.02449 -9.95527 -9.94563 -9.94562 -9.94277 -9.93183 -9.91030 -9.90826 -9.90118 -9.89477 -5.14001 -3.55202 -3.55121 -3.54871 -1.00315 -0.92491 -0.92454 -0.90162 -0.90035 -0.74392 -0.72290 -0.64922 -0.63135 -0.62625 -0.61704 -0.61173 -0.56921 -0.53729 -0.49084 -0.47809 -0.44614 -0.43955 -0.43205 -0.42598 -0.41125 -0.40192 -0.40139 -0.39413 -0.39034 -0.38574 -0.38453 -0.38291 -0.37543 -0.37374 -0.36959 -0.34501 -0.34283 -0.33895 -0.33114 -0.31283 -0.30654 -0.29731 -0.27943 -0.26507 -0.25568 -0.23728 -0.23723 -0.23258 -0.23068 -0.22474 -0.22275 -0.08435 0.00259 0.02662 0.03617 0.04504 0.05113 0.06308 0.08518 0.09283 0.10247 0.10440 0.11242 0.11845 0.12467 0.12901 0.13441 0.13954 0.14686 0.14734 0.15205 0.15916 0.16383 0.16435 0.16683 0.16826 0.17485 0.17738 0.17901 0.19494 0.20068 0.20295 0.21083 0.21116 0.22572 0.23529 0.23895 0.24251 0.24296 0.25667 0.26458 0.27192 0.27668 0.27784 0.28208 0.29274 0.29537 0.30121 0.31253 0.31750 0.32836 0.33277 0.34450 0.35426 0.36565 0.38170 0.39358 0.39742 0.42164 0.42717 0.44265 0.44637 0.46707 0.47717 0.47756 0.47840 0.49270 0.50691 0.55029 0.56058 0.58102 0.59630 0.67903 0.71868 0.72588 0.72678 0.75081 0.77007 0.77134 0.79475 0.81371 0.82097 0.83355 0.83497 0.85647 0.86311 0.87937 0.88371 0.89761 0.92824 0.92987 0.95258 0.97139 0.99505 1.00064 1.02956 1.03413 1.03505 1.04446 1.05857 1.06817 1.07559 1.08302 1.08847 1.10429 1.11029 1.12351 1.13281 1.15615 1.16172 1.19099 1.20771 1.21197 1.21820 1.25075 1.34915 1.41220 1.56630 1.60220 1.65894 1.71209 1.76607 4.94176 5.01088 5.01212 5.56409 22.32277 22.47904 22.51040 22.51290 22.51469 22.54110 22.60126 22.62500 22.65428 22.68648 41.49108 41.49394 41.51450 41.55489 41.55667 142.91195 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 Si O O O O O 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 1.554851 -0.592577 -0.577288 -0.577228 -0.273947 -0.250615 -0.931500 -0.338428 -0.254459 -0.476381 -0.489971 -0.490177 0.159699 0.341967 -0.753600 -0.633165 0.256250 0.256012 0.227886 0.227541 0.223432 0.223355 0.229400 0.218584 0.218335 0.205574 0.216236 0.239349 0.239353 0.216409 0.205613 0.240784 0.240673 0.214356 0.228753 0.254925 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 Si O O O O O C C C C C C C C C C 1.554851 -0.592577 -0.577288 -0.577228 -0.273947 -0.250615 -0.419238 0.116999 0.192328 0.189938 0.171188 0.171198 0.159699 0.341967 -0.057787 -0.149486 0.00000 4.80786253e-01 8.55829332e-03 1.11078168e-01 1.96731236e+02 1.09321305e-01 1.20035455e+02 -1.97159099e-01 3.18874044e-01 1.28239386e+02 -54.8769 -4.0622 -0.8312 -0.0010 -0.0003 0.0006 4.7397 13.3587 18.6246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -54.6582 10.8778 15.7850 26.9747 38.7650 50.3732 59.1660 70.7593 74.7783 77.8245 80.2393 83.8674 90.6806 122.4571 135.7084 143.5711 156.6569 176.0511 182.5698 221.4160 229.1414 293.0920 321.4945 342.0255 350.9473 382.2650 393.2137 416.8672 501.6563 566.5949 580.2842 632.7627 686.5148 713.4194 756.5074 777.9681 784.3674 811.5442 826.0079 920.6640 955.3416 988.2696 1006.4394 1011.9379 1028.9516 1050.5679 1052.2474 1052.4262 1069.0848 1081.7080 1115.8402 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