Gaussian 09 GINC-KIMIK2024 CBGUSER 000262852 EM64L-G09RevD.01 7-Mar-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 156.16989999999998 0 1 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.1/rA:29SiOO1CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s2s3s8;s2;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5527.inp" -scrdir="/scratch/" chk=000262852.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 000262852 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 28 16 16 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 15.9949146 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 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 (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 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 4 5 6 7 9 10 9 8 12 13 14 15 16 17 18 19 20 21 22 9 23 24 11 25 26 27 28 29 1.8894 1.8687 1.8674 1.8673 1.3806 1.46 1.208 1.524 1.1146 1.1181 1.0997 1.1001 1.1006 1.1004 1.0993 1.1004 1.1004 1.0996 1.1 1.5085 1.1137 1.1133 1.5154 1.1046 1.1049 1.0958 1.0971 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 9 1 1 1 8 8 12 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 4 4 4 9 9 23 2 2 3 2 2 2 11 11 25 10 10 10 27 27 28 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 7 6 7 7 10 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 24 23 24 24 3 8 8 11 25 26 25 26 26 27 28 29 28 29 29 107.0814 110.0312 110.0167 109.8737 109.9177 109.8792 118.4555 116.1332 107.2229 107.0102 110.4384 110.0842 105.3468 111.563 111.3915 110.6456 107.8043 107.6348 107.6231 111.0936 111.5346 110.8235 107.8388 107.7089 107.6736 110.8575 111.3231 111.2306 107.7154 107.7298 107.8197 110.2068 111.4533 111.4402 107.7323 109.9672 105.8946 121.6054 108.2589 130.1349 109.9298 108.5294 101.0698 112.5083 113.2148 110.9081 111.514 111.5313 110.9915 107.8984 107.498 107.2 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 10 10 9 9 9 1 1 1 12 12 12 13 13 13 4 4 23 23 24 24 2 2 2 25 25 25 26 26 26 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 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 12 13 8 12 13 8 12 13 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 3 8 11 25 26 9 23 24 9 23 24 9 23 24 2 3 2 3 2 3 27 28 29 27 28 29 27 28 29 179.8848 55.8768 -56.7418 -60.7374 175.2546 62.6359 60.4621 -63.5459 -176.1645 -60.3775 60.1468 179.8208 -179.8567 -59.3324 60.3416 59.1087 179.6331 -60.6929 -55.3715 64.9728 -175.0756 62.289 -177.3667 -57.4151 -176.6533 -56.309 63.6426 177.7183 -62.3951 57.875 60.0401 179.9267 -59.8033 -60.9912 58.8954 179.1655 -1.6294 178.0709 -77.6767 45.7585 162.4438 173.7465 54.186 -63.8777 -63.9235 176.516 58.4523 51.9882 -67.5723 174.364 136.6441 -43.6898 -101.5622 78.1039 13.4046 -166.9293 -171.9436 -51.2362 68.2275 66.9816 -172.311 -52.8474 -59.7496 60.9579 -179.5785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 5671 NPrTT= 27312 LenC2= 5182 LenP2D= 16730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.94D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00093 0.00258 0.00467 0.00549 0.00791 0.01175 0.01200 0.02119 0.03578 0.03900 0.04327 0.04765 0.05041 0.05221 0.05353 0.05424 0.05484 0.05694 0.05745 0.05815 0.05990 0.06019 0.06051 0.06067 0.06098 0.06116 0.08652 0.09515 0.11770 0.12494 0.13123 0.13867 0.13936 0.14250 0.14862 0.15824 0.15941 0.15970 0.15985 0.15997 0.16000 0.16001 0.16001 0.16043 0.16168 0.16265 0.20003 0.20356 0.21293 0.21448 0.21566 0.22411 0.22471 0.24593 0.25604 0.28913 0.30253 0.30750 0.31587 0.31898 0.32144 0.32358 0.32606 0.33147 0.33284 0.33601 0.33633 0.33644 0.33659 0.33674 0.33704 0.33719 0.33751 0.33774 0.33883 0.34149 0.34225 0.39506 0.51108 0.90961 RFO step: Lambda=-4.61206261D-08. 1 2 3 0.01825786 0.00018861 0.00000002 0.00012503 0.00000013 0.00000013 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 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 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 3.64109 3.61951 3.62452 3.62355 2.64814 2.82800 2.36662 2.92030 2.09456 2.09274 2.08980 2.08964 2.08986 2.09000 2.09034 2.09004 2.08999 2.09002 2.09001 2.87996 2.09759 2.08771 2.89406 2.08691 2.08216 2.09004 2.08587 2.08434 1.89495 1.91372 1.91751 1.91216 1.91532 1.91011 2.03355 1.99680 1.89714 1.90368 1.91070 1.90430 1.84514 1.94072 1.93781 1.93731 1.88194 1.88139 1.88220 1.93847 1.95116 1.93126 1.88371 1.88049 1.87592 1.93455 1.94660 1.93855 1.87793 1.88042 1.88306 1.97102 1.92701 1.95762 1.85937 1.89046 1.85194 2.14937 1.92692 2.20682 1.93345 1.89383 1.80817 1.94213 1.95635 1.92472 1.91598 1.93584 1.93291 1.88855 1.88724 1.90210 -3.11955 1.02228 -0.98157 -1.03096 3.11087 1.10702 1.06896 -1.07240 -3.07624 -1.03293 1.06245 -3.12729 -3.12250 -1.02711 1.06633 1.06311 -3.12469 -1.03125 -1.01441 1.09074 -3.10213 1.06361 -3.11442 -1.02411 -3.11882 -1.01367 1.07664 3.12639 -1.06473 1.03653 1.04414 3.13619 -1.04572 -1.05469 1.03737 3.13864 -0.04240 3.08643 -1.48919 0.64764 2.69308 3.03720 0.95763 -1.10384 -1.11200 3.09161 1.03014 0.89956 -1.18002 3.04170 2.71755 -0.43732 -1.44733 1.68099 0.53840 -2.61647 -3.06146 -0.97529 1.13901 1.11329 -3.08373 -0.96942 -1.05122 1.03495 -3.13393 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00027 0.00010 0.00043 -0.00044 -0.00014 -0.00029 -0.00004 0.00001 -0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00002 0.00002 -0.00011 0.00016 0.00012 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00029 0.00016 -0.00003 -0.00037 0.00048 -0.00053 0.00000 0.00030 -0.00005 -0.00022 0.00004 0.00013 -0.00024 0.00041 -0.00018 -0.00047 0.00018 0.00003 0.00004 0.00032 -0.00029 -0.00016 0.00011 0.00002 0.00000 0.00017 -0.00060 0.00022 0.00009 0.00013 0.00000 0.00020 0.00057 -0.00007 0.00016 -0.00035 -0.00056 -0.00004 -0.00039 0.00042 -0.00012 0.00018 0.00026 -0.00016 -0.00003 -0.00009 0.00013 0.00007 -0.00023 0.00006 0.00009 -0.00011 0.00721 0.00700 0.00742 0.00703 0.00682 0.00724 0.00647 0.00625 0.00667 0.00080 0.00117 0.00080 0.00064 0.00102 0.00065 0.00123 0.00160 0.00123 0.00198 0.00215 0.00185 0.00221 0.00238 0.00208 0.00225 0.00241 0.00212 -0.00124 -0.00141 -0.00167 -0.00188 -0.00205 -0.00231 -0.00139 -0.00156 -0.00182 0.00023 0.00003 -0.00097 -0.00112 -0.00102 -0.00065 -0.00138 -0.00101 -0.00047 -0.00121 -0.00084 -0.00067 -0.00140 -0.00104 0.01399 0.01378 0.01494 0.01472 0.01421 0.01399 -0.00117 -0.00097 -0.00122 -0.00121 -0.00101 -0.00126 -0.00095 -0.00075 -0.00100 -0.00001 0.00001 0.00009 0.00002 0.00008 -0.00009 -0.00003 -0.00015 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00008 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00008 -0.00006 0.00008 0.00002 0.00023 -0.00020 0.00004 0.00000 0.00008 -0.00007 0.00006 0.00005 -0.00013 0.00003 -0.00015 0.00007 0.00000 0.00003 0.00002 0.00010 -0.00012 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00014 0.00011 -0.00001 0.00002 0.00002 0.00021 0.00033 -0.00004 0.00001 -0.00023 -0.00032 0.00002 -0.00021 0.00019 0.00006 0.00003 0.00008 -0.00003 -0.00005 -0.00008 -0.00005 0.00000 0.00000 0.00001 0.00002 0.00002 0.00200 0.00186 0.00201 0.00194 0.00180 0.00195 0.00171 0.00157 0.00172 0.00044 0.00035 0.00033 0.00054 0.00046 0.00043 0.00063 0.00055 0.00052 0.00189 0.00191 0.00182 0.00177 0.00179 0.00170 0.00194 0.00196 0.00188 -0.00106 -0.00117 -0.00116 -0.00116 -0.00127 -0.00126 -0.00121 -0.00132 -0.00131 0.00038 0.00052 0.00128 0.00130 0.00126 0.00080 0.00041 0.00062 0.00095 0.00056 0.00078 0.00086 0.00047 0.00068 0.00711 0.00726 0.00767 0.00782 0.00719 0.00734 0.00005 0.00002 0.00005 -0.00001 -0.00003 0.00000 0.00015 0.00013 0.00016 0.00001 -0.00001 0.00035 0.00011 0.00052 -0.00053 -0.00018 -0.00044 -0.00005 0.00000 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00003 0.00003 -0.00011 0.00024 0.00014 0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00021 0.00011 0.00005 -0.00035 0.00072 -0.00073 0.00004 0.00029 0.00003 -0.00029 0.00010 0.00018 -0.00037 0.00044 -0.00033 -0.00040 0.00018 0.00006 0.00007 0.00042 -0.00041 -0.00016 0.00014 0.00003 0.00000 0.00017 -0.00074 0.00033 0.00008 0.00016 0.00002 0.00042 0.00091 -0.00011 0.00017 -0.00058 -0.00088 -0.00002 -0.00059 0.00061 -0.00006 0.00021 0.00034 -0.00019 -0.00008 -0.00017 0.00008 0.00007 -0.00023 0.00007 0.00011 -0.00009 0.00921 0.00886 0.00943 0.00897 0.00862 0.00919 0.00818 0.00782 0.00839 0.00123 0.00153 0.00113 0.00118 0.00148 0.00108 0.00185 0.00215 0.00175 0.00387 0.00406 0.00367 0.00398 0.00417 0.00378 0.00419 0.00438 0.00400 -0.00230 -0.00258 -0.00283 -0.00304 -0.00332 -0.00357 -0.00260 -0.00288 -0.00313 0.00061 0.00055 0.00031 0.00017 0.00024 0.00015 -0.00097 -0.00039 0.00048 -0.00064 -0.00006 0.00019 -0.00093 -0.00035 0.02111 0.02104 0.02260 0.02254 0.02140 0.02133 -0.00112 -0.00095 -0.00116 -0.00122 -0.00104 -0.00126 -0.00079 -0.00062 -0.00084 3.64109 3.61950 3.62487 3.62367 2.64866 2.82747 2.36645 2.91985 2.09451 2.09274 2.08976 2.08960 2.08987 2.09000 2.09034 2.09004 2.08994 2.09004 2.08999 2.87999 2.09748 2.08795 2.89421 2.08695 2.08217 2.09001 2.08588 2.08433 1.89517 1.91383 1.91756 1.91181 1.91603 1.90938 2.03359 1.99710 1.89717 1.90339 1.91079 1.90448 1.84477 1.94115 1.93748 1.93691 1.88212 1.88145 1.88227 1.93888 1.95075 1.93109 1.88385 1.88051 1.87592 1.93472 1.94586 1.93888 1.87801 1.88057 1.88308 1.97143 1.92791 1.95750 1.85954 1.88988 1.85106 2.14935 1.92633 2.20743 1.93339 1.89404 1.80851 1.94194 1.95627 1.92455 1.91606 1.93591 1.93268 1.88862 1.88735 1.90201 -3.11034 1.03114 -0.97214 -1.02199 3.11949 1.11622 1.07713 -1.06458 -3.06785 -1.03170 1.06398 -3.12616 -3.12132 -1.02564 1.06741 1.06496 -3.12254 -1.02950 -1.01054 1.09479 -3.09846 1.06759 -3.11026 -1.02033 -3.11463 -1.00930 1.08064 3.12409 -1.06732 1.03370 1.04110 3.13288 -1.04929 -1.05728 1.03449 3.13551 -0.04179 3.08698 -1.48888 0.64782 2.69332 3.03736 0.95666 -1.10423 -1.11152 3.09097 1.03008 0.89974 -1.18095 3.04134 2.73865 -0.41628 -1.42472 1.70352 0.55980 -2.59514 -3.06258 -0.97623 1.13785 1.11207 -3.08477 -0.97068 -1.05202 1.03433 -3.13477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.079783 0.018267 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -4.391971e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 4 5 6 7 9 10 9 8 12 13 14 15 16 17 18 19 20 21 22 9 23 24 11 25 26 27 28 29 1.9268 1.9154 1.918 1.9175 1.4013 1.4965 1.2524 1.5454 1.1084 1.1074 1.1059 1.1058 1.1059 1.106 1.1062 1.106 1.106 1.106 1.106 1.524 1.11 1.1048 1.5315 1.1043 1.1018 1.106 1.1038 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 9 1 1 1 8 8 12 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 4 4 4 9 9 23 2 2 3 2 2 2 11 11 25 10 10 10 27 27 28 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 7 6 7 7 10 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 24 23 24 24 3 8 8 11 25 26 25 26 26 27 28 29 28 29 29 108.5729 109.6483 109.865 109.5586 109.7395 109.4412 116.514 114.4084 108.6981 109.0728 109.4748 109.1082 105.7188 111.195 111.0282 110.9997 107.8273 107.7956 107.8421 111.0661 111.7932 110.6528 107.9288 107.7439 107.4823 110.8416 111.532 111.0707 107.5977 107.7401 107.8914 112.931 110.4094 112.1633 106.5339 108.3153 106.1082 123.1498 110.4045 126.4412 110.7784 108.5083 103.6005 111.2761 112.0906 110.2783 109.7777 110.9153 110.7477 108.2061 108.1309 108.9822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 10 10 9 9 9 1 1 1 12 12 12 13 13 13 4 4 23 23 24 24 2 2 2 25 25 25 26 26 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 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 8 12 13 8 12 13 8 12 13 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 3 8 11 25 26 9 23 24 9 23 24 9 23 24 2 3 2 3 2 3 27 28 29 27 28 29 27 28 -178.7371 58.5724 -56.2396 -59.0697 178.2398 63.4278 61.2467 -61.4438 -176.2558 -59.1828 60.8741 -179.1805 -178.9062 -58.8493 61.096 60.9115 -179.0316 -59.0863 -58.1215 62.4947 -177.739 60.9405 -178.4434 -58.6771 -178.6954 -58.0792 61.6871 179.1291 -61.0048 59.3889 59.8246 179.6906 -59.9156 -60.4291 59.437 179.8307 -2.4294 176.8395 -85.3243 37.1072 154.302 174.019 54.8682 -63.2454 -63.7128 177.1364 59.0229 51.5407 -67.6101 174.2763 155.7041 -25.0568 -82.9257 96.3135 30.8482 -149.9127 -175.4088 -55.8799 65.2607 63.7866 -176.6845 -55.5439 -60.2306 59.2983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 156.16989999999998 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.1/rA:29SiOO1CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s2s3s8;s2;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.162926 0.000000 4.802338 2.261296 0.000000 1.889371 3.546783 2.983991 0.000000 1.868653 6.533589 5.789110 3.022526 0.000000 1.867374 5.898826 5.380695 3.077958 3.058010 0.000000 1.867294 5.503094 5.865146 3.077619 3.058769 3.057001 0.000000 2.903266 2.342338 2.466546 1.524028 4.429414 3.584002 3.580801 0.000000 4.234799 1.380623 1.208002 2.487212 5.497363 4.903889 4.996879 1.508451 0.000000 6.533557 1.459965 2.721481 4.806232 7.781468 7.252805 6.931658 3.724486 2.440993 0.000000 7.262588 2.436474 3.158369 5.596595 8.608389 7.633640 7.802500 4.379403 3.115255 1.515443 0.000000 2.461554 3.628733 3.236425 1.114636 3.139085 4.013531 3.273972 2.179787 2.778629 4.773923 5.809267 0.000000 2.460872 3.970064 2.705565 1.118107 3.144227 3.264052 4.014900 2.177878 2.678790 5.041369 5.674203 1.775461 0.000000 2.492340 6.550860 5.911130 3.236999 1.099717 4.022025 3.278182 4.683107 5.617554 7.731166 8.714378 2.957991 3.457281 0.000000 2.490331 6.743024 5.631297 3.232515 1.100121 3.276534 4.021569 4.679893 5.564441 7.895245 8.621558 3.442729 2.957004 1.777495 0.000000 2.480601 7.476428 6.822430 3.993484 1.100576 3.273479 3.277379 5.300370 6.477115 8.773455 9.576004 4.161142 4.163052 1.775943 1.776137 0.000000 2.485384 6.072010 5.157967 3.256568 3.296454 1.100431 4.017199 3.830732 4.921964 7.317406 7.578204 4.246455 3.057624 4.304293 3.136578 3.615076 0.000000 2.490480 5.530752 5.297363 3.343016 4.021151 1.099280 3.252839 3.357046 4.689778 6.890298 7.148815 4.349185 3.663584 4.893719 4.299304 4.274219 1.777782 0.000000 2.481737 6.934113 6.471584 4.036099 3.251688 1.100424 3.303061 4.617625 5.980077 8.312515 8.706994 4.864990 4.243097 4.269342 3.548571 3.085205 1.777237 1.775908 0.000000 2.482076 6.579540 6.890541 4.037361 3.274824 3.281062 1.100358 4.604571 6.052574 8.016513 8.848183 4.263747 4.867897 3.581300 4.287860 3.112980 4.301477 3.556684 3.149413 0.000000 2.487836 5.068217 5.759688 3.317558 4.020832 3.270623 1.099647 3.324806 4.754502 6.512473 7.297058 3.642707 4.327790 4.291865 4.890964 4.286707 4.270560 3.085063 3.617717 1.776625 0.000000 2.486856 5.488005 5.974084 3.278525 3.278532 4.018665 1.100014 3.860707 5.105497 6.843609 7.889414 3.091964 4.268842 3.118253 4.289643 3.591653 4.885155 4.268242 4.310306 1.777084 1.777527 0.000000 3.087252 2.932769 2.910637 2.191919 4.752671 3.133976 3.863796 1.113688 2.130503 4.240387 4.541358 3.116351 2.589835 5.228472 4.932039 5.508302 3.316392 2.661049 4.181962 4.753817 3.476528 4.408250 0.000000 3.168322 2.352177 3.308315 2.191454 4.795052 4.004548 3.211982 1.113296 2.159117 3.808458 4.613326 2.532884 3.114693 4.941616 5.263241 5.571704 4.502318 3.659296 4.918710 4.261128 2.730915 3.377978 1.777314 0.000000 6.658655 2.092027 2.518546 4.821786 7.678267 7.515407 7.213627 4.038397 2.625161 1.104584 2.190501 4.634453 4.905624 7.537576 7.701638 8.724066 7.491568 7.303320 8.585056 8.310872 6.952035 7.040332 4.688910 4.280248 0.000000 7.049449 1.992922 3.731600 5.422363 8.334873 7.875232 7.174899 4.314017 3.253856 1.104895 2.199408 5.273982 5.822856 8.205154 8.565294 9.293764 8.064026 7.468822 8.893934 8.250161 6.683973 6.985280 4.888000 4.119066 1.819885 0.000000 8.322258 3.394970 4.035719 6.615227 9.615775 8.719336 8.847383 5.446527 4.128472 2.171462 1.095772 6.752273 6.652149 9.675074 9.601738 10.604417 8.635299 8.239421 9.796121 9.902792 8.341758 8.882580 5.635617 5.652276 2.596782 2.561859 0.000000 7.283834 2.647094 3.738702 5.791878 8.793735 7.491891 7.680893 4.407233 3.426960 2.172672 1.097079 6.127237 5.984572 8.980620 8.882096 9.692508 7.517343 6.867343 8.525550 8.680420 7.044731 7.858404 4.380935 4.502960 3.102706 2.570200 1.772911 0.000000 7.009042 2.772876 2.649913 5.333644 8.272826 7.236482 7.797912 4.239868 2.939400 2.168604 1.100593 5.663328 5.210063 8.459771 8.159087 9.248033 7.034025 6.810885 8.324255 8.821733 7.377107 7.973263 4.280902 4.727044 2.504291 3.110283 1.771226 1.768894 0.000000 2.1369729 0.3337454 0.3269140 -9.90864 -9.88602 -9.87543 -9.86339 -9.86294 -9.86149 -5.04403 -3.45415 -3.45411 -3.45409 -1.02016 -0.93808 -0.72302 -0.68824 -0.64760 -0.61078 -0.60972 -0.60284 -0.55618 -0.48878 -0.45258 -0.42797 -0.41960 -0.39955 -0.39310 -0.38638 -0.36823 -0.36250 -0.36132 -0.35468 -0.34725 -0.34211 -0.34034 -0.33427 -0.32420 -0.31947 -0.29916 -0.28792 -0.26054 -0.25956 -0.25263 -0.24705 -0.22220 -0.02860 0.05935 0.06899 0.07832 0.08268 0.08829 0.10335 0.10556 0.11573 0.13207 0.13407 0.13906 0.14271 0.15107 0.15733 0.15874 0.17084 0.17604 0.17883 0.18538 0.19581 0.19868 0.20479 0.21171 0.21601 0.21974 0.22437 0.23133 0.25695 0.25865 0.26248 0.26655 0.27899 0.28262 0.28486 0.29336 0.30535 0.31270 0.31713 0.32010 0.33898 0.36078 0.37662 0.38203 0.40566 0.41926 0.44770 0.46267 0.47428 0.49789 0.50761 0.53093 0.53887 0.55153 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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 H 1S 2S 13 H 1S 2S 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 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 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 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 H 1S|2S|13 H 1S|2S|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 0.74952 1.22059 0.89583 1.08528 0.79913 0.25033 1.97554 1.97604 1.97602 0.01000 0.00974 0.00984 0.44300 0.44801 0.44545 0.13814 0.11457 0.13075 1.13236 0.85930 0.95045 0.87731 1.01464 1.22856 1.19616 0.18317 0.43582 0.38177 1.13244 0.85923 0.97317 0.82932 1.27185 1.05240 1.09185 0.40764 0.28589 0.30855 1.17418 0.81435 0.69637 0.79001 0.91905 0.88634 0.90849 0.19592 0.17406 0.24686 1.17413 0.81441 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10.4126 25.1758 11.4314 4.8641 6.2861 -3733.6996 -440.9723 -448.8319 5.3477 13.6956 -38.1976 16.8616 -7.2444 14.5425 -764.5309 -752.5871 -154.1002 17.6892 -4.4663 -31.8559 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 0 156.16989999999998 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.1/rA:29SiOO1CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s2s3s8;s2;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.311411 0.000000 4.826626 2.334846 0.000000 1.926779 3.740945 2.946138 0.000000 1.915362 6.839549 5.863867 3.119617 0.000000 1.918011 5.865759 5.491001 3.142688 3.131622 0.000000 1.917503 5.684679 5.875382 3.146456 3.134693 3.131103 0.000000 2.926001 2.403231 2.481621 1.545355 4.524259 3.596679 3.624887 0.000000 4.308529 1.401336 1.252362 2.558507 5.672596 4.950558 5.063910 1.524010 0.000000 6.697823 1.496514 2.769976 4.992733 8.107992 7.230815 7.147537 3.796990 2.464888 0.000000 7.367627 2.492201 3.349561 5.739639 8.816716 7.538999 8.012176 4.498111 3.230204 1.531473 0.000000 2.512032 3.932319 3.101510 1.108394 3.282609 4.089470 3.339297 2.181461 2.838367 5.073773 6.049082 0.000000 2.516621 4.097494 2.678985 1.107429 3.268392 3.357492 4.093851 2.175998 2.737949 5.154131 5.711417 1.766358 0.000000 2.534400 6.945710 5.940987 3.323825 1.105877 4.098950 3.359962 4.785669 5.804660 8.154377 9.015498 3.104877 3.554206 0.000000 2.532068 7.042599 5.747578 3.335665 1.105790 3.336077 4.099775 4.782197 5.763101 8.210698 8.793121 3.598620 3.103397 1.787315 0.000000 2.531761 7.747847 6.906380 4.090314 1.105905 3.354604 3.341585 5.386225 6.638709 9.071076 9.756041 4.299020 4.295561 1.787048 1.787506 0.000000 2.535140 6.058702 5.334274 3.340908 3.354926 1.105983 4.097652 3.878853 5.016036 7.303123 7.461172 4.342009 3.181228 4.365934 3.183651 3.677272 0.000000 2.545133 5.381028 5.388479 3.389108 4.103512 1.106162 3.341105 3.340935 4.676997 6.754111 6.973853 4.395364 3.721960 4.980663 4.363614 4.366616 1.788855 0.000000 2.529505 6.896773 6.584419 4.105433 3.329396 1.106000 3.353547 4.625550 6.025492 8.289668 8.602586 4.952355 4.353824 4.352270 3.617396 3.176174 1.786621 1.783784 0.000000 2.531606 6.733590 6.914312 4.110144 3.345794 3.345636 1.105974 4.643091 6.117359 8.209850 9.021458 4.345325 4.958859 3.665461 4.357641 3.176466 4.365802 3.639363 3.192740 0.000000 2.541012 5.161155 5.766157 3.377015 4.103760 3.348084 1.105991 3.354749 4.779583 6.644080 7.473104 3.677773 4.393000 4.377575 4.977064 4.360090 4.361123 3.182008 3.666094 1.784942 0.000000 2.534742 5.796781 5.963399 3.356237 3.350154 4.097898 1.105987 3.935584 5.208887 7.190470 8.224915 3.172860 4.347018 3.200777 4.369189 3.644661 4.972269 4.361248 4.367200 1.786561 1.788294 0.000000 3.083110 2.816889 3.009839 2.194671 4.801321 3.103685 3.902746 1.109998 2.125449 4.161429 4.513458 3.105611 2.571919 5.285801 4.978750 5.551937 3.318476 2.611785 4.148086 4.779619 3.524510 4.474796 0.000000 3.180808 2.455237 3.283629 2.212862 4.885207 3.993288 3.239772 1.104769 2.145065 3.936111 4.822895 2.544571 3.110685 5.053096 5.356828 5.647142 4.524457 3.621413 4.894607 4.281265 2.735130 3.455637 1.770052 0.000000 6.815937 2.123298 2.445787 4.975185 8.018014 7.530385 7.390607 4.057090 2.586232 1.104348 2.189154 4.888077 5.015446 7.959569 8.052314 9.041656 7.530665 7.202329 8.609069 8.481539 7.032899 7.325242 4.595659 4.321256 0.000000 7.307879 2.056470 3.758098 5.692521 8.778792 7.910594 7.496308 4.438150 3.287782 1.101830 2.197413 5.681514 6.005383 8.768550 8.986815 9.708888 8.098824 7.372159 8.928585 8.549079 6.899416 7.466519 4.843227 4.315732 1.810263 0.000000 8.422636 3.446885 4.155669 6.737740 9.815693 8.626972 9.062941 5.550386 4.206635 2.171387 1.106000 6.968163 6.662486 9.968059 9.759831 10.780659 8.514395 8.073546 9.695833 10.086916 8.526874 9.223731 5.611778 5.854024 2.552580 2.540303 0.000000 7.453898 2.726958 4.032415 6.015439 9.049713 7.430957 7.973555 4.625911 3.629617 2.184193 1.103796 6.445550 6.088520 9.336396 9.087305 9.915274 7.421330 6.728552 8.443848 8.925163 7.317046 8.285557 4.443078 4.830077 3.106773 2.550600 1.790096 0.000000 7.016404 2.798465 2.885448 5.382143 8.355826 7.079780 7.909626 4.303211 3.045571 2.181465 1.102985 5.788343 5.160299 8.616703 8.209395 9.306316 6.856064 6.597760 8.159531 8.897746 7.477212 8.187044 4.224722 4.866798 2.513533 3.109965 1.788589 1.796376 0.000000 2.0422981 0.3207360 0.3147820 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 27312 LenC2= 5163 LenP2D= 16592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.22D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -754.403799370443 -754.563863077463 -0.160063707020 -754.716910847226 -0.153047769764 -753.674081564860 1.042829282367 -754.718093538529 -1.044011973669 -754.838753286375 -0.120659747846 -754.840229801201 -0.001476514826 -754.840473694608 -0.000243893407 -754.840496378573 -0.000022683965 -754.840590284619 -0.000093906046 -754.840590105751 0.000000178868 -754.840590532804 -0.000000427052 -754.840590604454 -0.000000071650 -754.840590618414 -0.000000013960 -754.840590619496 -0.000000001082 -754.840590619528 -0.000000000032 -754.840590619541 -0.000000000013 -754.840590620 17 7.521626370886e+02 -3.222039389168e+03 9.914967597553e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93622408e-03 -4.34564631e-01 3.98718849e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 14 8 8 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 0.004027410 0.003590267 0.000354889 -0.006164734 -0.014341118 0.016219769 0.008474629 0.047696806 -0.048886624 -0.004189839 0.015514335 -0.005658712 -0.008819042 0.007827476 -0.000995728 -0.001683693 -0.007026902 -0.009345833 -0.002105746 -0.005854816 0.009823680 -0.003791672 -0.008153044 0.000841267 -0.008870101 -0.042607763 0.039283728 0.004592264 0.002352443 0.008432191 0.003967824 -0.000913720 -0.009270342 0.001923968 -0.002332029 -0.002160020 0.001843020 -0.002822084 0.004661795 0.000298551 0.002708637 0.002709004 0.000164994 0.002265347 -0.002912708 -0.004036276 0.000144434 -0.000010442 0.000433705 0.000891195 -0.003447637 0.001918183 -0.003994549 -0.000643783 -0.003070670 -0.001849320 -0.000810039 -0.003148127 -0.001845750 0.001231389 0.001880262 -0.003639967 0.001470989 0.000345599 0.001712234 0.003407678 -0.000590074 0.003203641 0.000175765 0.002902321 0.004159025 -0.005328632 0.003249348 0.000535234 -0.000222429 0.005692455 0.003479142 -0.002635160 0.006043969 0.001891511 0.001541862 -0.000435326 -0.004680837 0.003150030 -0.000853202 0.002090171 -0.000975947 0.048886624 0.010769815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -754.850691189091 -754.850808583707 -0.000117394615 -754.850807622075 0.000000961631 -754.850809136046 -0.000001513971 -754.850945206708 -0.000136070662 -754.850945417036 -0.000000210327 -754.850945500112 -0.000000083076 -754.850945591149 -0.000000091038 -754.850945622655 -0.000000031506 -754.850945624145 -0.000000001490 -754.850945624230 -0.000000000085 -754.850945624232 -0.000000000002 -754.850945624 12 7.515032427574e+02 -3.194970022445e+03 9.783536368392e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 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 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 -65.430524 -18.798800 -18.754985 -10.021988 -9.952878 -9.912558 -9.892480 -9.878265 -9.868680 -9.868313 -9.867333 -5.051752 -3.462102 -3.462058 -3.462046 -0.999065 -0.922850 -0.716614 -0.686844 -0.640200 -0.607242 -0.606524 -0.599156 -0.555526 -0.488838 -0.448015 -0.426399 -0.417319 -0.399927 -0.388331 -0.384090 -0.363140 -0.359277 -0.356983 -0.350400 -0.345413 -0.341080 -0.336824 -0.333710 -0.322583 -0.322198 -0.300603 -0.290171 -0.258595 -0.257598 -0.252274 -0.248115 -0.222091 -0.039855 0.050608 0.063542 0.070502 0.072340 0.081071 0.099315 0.104121 0.109343 0.118118 0.130619 0.140977 0.143890 0.148798 0.156821 0.158785 0.165201 0.170998 0.176258 0.183206 0.189843 0.193835 0.198232 0.206566 0.210765 0.216575 0.217910 0.228291 0.249784 0.253833 0.257899 0.262928 0.274267 0.278733 0.281083 0.286196 0.293837 0.306026 0.311457 0.320000 0.338353 0.358537 0.369672 0.376195 0.405199 0.408079 0.443230 0.447762 0.470524 0.485630 0.494112 0.513079 0.528835 0.531887 0.543640 0.556545 0.623869 0.692384 0.731762 0.797936 0.807107 0.813351 0.859698 0.863150 0.875714 0.900529 0.922204 0.923655 0.930825 0.955164 0.997151 1.015605 1.030447 1.043748 1.054211 1.078482 1.085078 1.091455 1.103987 1.118272 1.121320 1.135217 1.156869 1.166283 1.192481 1.232827 1.249522 1.287430 1.407743 1.664672 1.720788 5.012391 5.014268 5.065062 5.624693 22.406395 22.488240 22.594591 22.601731 22.605793 22.614565 22.615925 22.669227 41.510349 41.546992 142.981458 92.155274 29.115928 29.117139 15.957282 15.959744 15.956359 15.956942 15.957376 15.956382 15.956390 15.956338 13.056318 12.093867 12.093831 12.093032 2.486188 2.815246 1.479198 1.473711 1.308105 1.310525 1.311191 1.543714 1.461153 1.695771 1.277314 1.292885 1.327162 1.722625 1.249298 1.593510 0.975904 0.956933 0.963481 1.223945 1.112703 1.023131 1.136087 0.992455 1.304815 1.354050 1.266457 1.888951 1.330639 1.319739 2.047856 1.747987 2.376688 2.250470 1.836411 1.326161 1.321312 1.129275 1.198044 1.139192 1.012234 1.122146 1.725969 0.700253 0.907696 1.164993 1.267437 1.305471 0.919802 0.959323 1.131346 1.383884 1.115371 1.238155 1.264799 1.277691 1.724793 1.321083 1.211075 1.440344 1.468387 1.417435 1.518045 1.441672 1.278923 1.512480 1.548254 1.511374 1.712996 1.721712 1.754356 1.564831 1.254844 1.747501 1.694749 1.609488 1.545773 2.172143 1.180971 2.425577 1.689664 1.593703 2.102733 2.266939 2.770663 2.272811 2.764812 2.166545 2.224595 2.001614 2.353440 2.558462 2.642074 2.643580 2.713515 2.727256 3.059509 2.855398 2.823110 2.770492 2.975281 2.945727 2.988329 2.786789 2.664706 2.764971 2.743199 2.629983 2.563551 2.575202 2.609629 2.578829 2.629659 2.655940 2.638534 2.627989 2.624078 2.688710 2.819187 2.685648 2.755744 2.841361 5.038203 5.306295 9.674430 9.679120 9.751421 22.157822 57.406305 57.406596 57.404563 57.398629 57.391927 57.381810 57.390473 57.379409 105.849899 105.841771 369.859795 7.515032427574D+02 PT2188S Wed Mar 7 04:06:37 2018 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 Si O O 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 1.322218 -0.259536 -0.212360 -0.805634 -1.026804 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 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 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 H 1S|2S|13 H 1S|2S|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 0.74953 1.22058 0.89607 1.08534 0.79923 0.30185 1.97471 1.97486 1.97479 0.01041 0.01036 0.01047 0.43686 0.43754 0.43500 0.13889 0.11957 0.13488 1.13243 0.85926 0.95304 0.89701 0.98801 1.20334 1.21706 0.17834 0.41231 0.42835 1.13253 0.85916 0.97613 0.85430 1.29150 1.04422 1.04179 0.43180 0.26450 0.34901 1.17422 0.81437 0.69726 0.79474 0.89758 0.88555 0.91479 0.19231 0.17190 0.24194 1.17418 0.81445 0.70314 0.83047 0.91921 0.92281 0.90553 0.25588 0.25914 0.23003 1.17418 0.81445 0.70263 0.83231 0.90257 0.91951 0.92459 0.23478 0.25510 0.26626 1.17418 0.81445 0.70260 0.83231 0.90417 0.91149 0.93113 0.23573 0.24374 0.27485 1.17425 0.81416 0.72283 0.65803 0.84039 0.90101 0.93871 0.06252 0.15677 0.20848 1.17470 0.81390 0.80819 0.25655 0.87733 0.80328 0.73553 0.04304 0.09324 0.13832 1.17444 0.81421 0.75067 0.60440 0.68138 0.95452 0.93730 0.05331 0.15787 0.13430 1.17423 0.81441 0.72806 0.67331 0.91083 0.92227 0.88421 0.19473 0.20894 0.15398 0.50635 0.26405 0.50414 0.24530 0.50309 0.26281 0.50303 0.26164 0.50299 0.26461 0.50295 0.26118 0.50353 0.26591 0.50300 0.26052 0.50308 0.26136 0.50350 0.26279 0.50309 0.26308 0.50652 0.25239 0.50852 0.24330 0.51026 0.25646 0.51621 0.26197 0.50718 0.27622 0.50874 0.26507 0.50850 0.24247 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 Si O O 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 1.289061 -0.269132 -0.244953 -0.784660 -1.014835 -1.026394 -1.024635 -0.477149 0.255918 -0.262404 -0.664982 0.229598 0.250558 0.234095 0.235327 0.232402 0.235875 0.230554 0.236482 0.235559 0.233705 0.233836 0.241088 0.248180 0.233278 0.221818 0.216595 0.226182 0.249035 0.00000 9.83744442e-02 -5.44004882e-01 2.50658025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2500 -1.3827 0.6371 1.5428 -66.3244 -80.7894 -77.3221 -2.1732 1.9583 2.8944 8.4875 -5.9774 -2.5101 -2.1732 1.9583 2.8944 132.3293 17.1192 -4.8149 21.3098 -0.0274 6.2031 28.0856 12.0317 2.4185 4.4641 -3836.7450 -480.7742 -443.7630 20.8727 16.5518 -24.5692 16.2384 -9.8224 9.5113 -797.5379 -773.5528 -157.1601 17.4582 -6.1790 -21.1304 0 -754.8509456 5.281E-9 8.308E-6 6.3102651,-4.444059,-1.866206,-1.6157211,1.4559169,2.1519122 C01 [X(C8H18O2Si1)] 0.0983744 -0.5440049 0.250658 @ -0.000006644 -0.000010959 0.000006911 -0.000004067 0.000011015 0.000005156 0.000008654 -0.000001113 0.000005312 -0.000016325 0.000023811 -0.000015853 -0.000020926 -0.000007192 0.000006745 0.000006106 -0.000000213 -0.000005945 0.000012969 -0.000002260 0.000000670 -0.000000870 0.000018394 0.000017086 -0.000013895 -0.000009191 -0.000006868 -0.000000964 -0.000011073 -0.000004268 -0.000003640 0.000002137 -0.000008890 0.000003205 0.000002954 -0.000006467 0.000002092 -0.000007092 -0.000000958 0.000006713 0.000002393 -0.000001522 0.000005669 -0.000000037 -0.000002180 0.000002508 0.000009433 -0.000001170 0.000020607 -0.000003992 0.000006332 -0.000011046 -0.000012359 0.000014537 -0.000002570 0.000018445 -0.000010806 -0.000003778 0.000011050 0.000002066 -0.000006347 -0.000008470 -0.000006413 0.000008818 -0.000001776 -0.000002366 0.000002318 -0.000008748 -0.000001570 -0.000000490 -0.000004629 -0.000003244 0.000004352 -0.000004018 -0.000000137 0.000004387 -0.000004145 0.000001544 -0.000001705 -0.000003192 0.000006705 -0.000002100 -0.000001900 0.000006129 0.000006969 0.000002725 -0.000000537 156.16989999999998 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.1/rA:29SiOO1CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s2s3s8;s2;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000262852 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H18O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.16989999999998 0 1 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.1/rA:29SiOO1CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s2s3s8;s2;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3892.inp" -scrdir="/scratch/" chk=000262852-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262852 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 28 16 16 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 15.9949146 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 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 (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| 0.000178 0.000046 0.078765 0.032115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.329949e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 710.2622065050 154 348 154 48 48 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 29 29 29 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 0 156.16989999999998 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.1/rA:29SiOO1CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s2s3s8;s2;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.311412 0.000000 4.826627 2.334845 0.000000 1.926780 3.740945 2.946138 0.000000 1.915362 6.839550 5.863868 3.119617 0.000000 1.918011 5.865759 5.491001 3.142688 3.131623 0.000000 1.917502 5.684679 5.875381 3.146455 3.134692 3.131103 0.000000 2.926002 2.403231 2.481620 1.545355 4.524260 3.596680 3.624886 0.000000 4.308529 1.401336 1.252362 2.558508 5.672597 4.950559 5.063910 1.524010 0.000000 6.697823 1.496513 2.769976 4.992733 8.107992 7.230815 7.147537 3.796989 2.464888 0.000000 7.367627 2.492201 3.349560 5.739639 8.816716 7.538999 8.012176 4.498111 3.230204 1.531473 0.000000 2.512032 3.932320 3.101511 1.108394 3.282609 4.089470 3.339296 2.181461 2.838368 5.073774 6.049082 0.000000 2.516621 4.097494 2.678985 1.107430 3.268393 3.357491 4.093851 2.175998 2.737949 5.154131 5.711417 1.766359 0.000000 2.534399 6.945710 5.940987 3.323825 1.105876 4.098950 3.359961 4.785668 5.804660 8.154376 9.015497 3.104876 3.554206 0.000000 2.532067 7.042599 5.747578 3.335665 1.105790 3.336077 4.099775 4.782198 5.763102 8.210698 8.793121 3.598620 3.103398 1.787315 0.000000 2.531760 7.747847 6.906380 4.090314 1.105905 3.354603 3.341585 5.386225 6.638709 9.071075 9.756040 4.299019 4.295560 1.787048 1.787506 0.000000 2.535141 6.058703 5.334274 3.340909 3.354926 1.105983 4.097652 3.878853 5.016037 7.303123 7.461171 4.342009 3.181228 4.365934 3.183652 3.677272 0.000000 2.545134 5.381028 5.388478 3.389107 4.103512 1.106162 3.341104 3.340935 4.676997 6.754111 6.973853 4.395364 3.721960 4.980663 4.363614 4.366615 1.788855 0.000000 2.529505 6.896773 6.584419 4.105432 3.329396 1.105999 3.353547 4.625550 6.025491 8.289667 8.602585 4.952354 4.353823 4.352270 3.617395 3.176173 1.786621 1.783784 0.000000 2.531606 6.733590 6.914312 4.110143 3.345793 3.345636 1.105974 4.643090 6.117359 8.209850 9.021457 4.345324 4.958858 3.665460 4.357640 3.176466 4.365802 3.639362 3.192740 0.000000 2.541013 5.161155 5.766157 3.377015 4.103760 3.348085 1.105991 3.354749 4.779583 6.644080 7.473103 3.677773 4.393001 4.377576 4.977065 4.360091 4.361124 3.182008 3.666094 1.784942 0.000000 2.534742 5.796782 5.963399 3.356237 3.350154 4.097898 1.105987 3.935584 5.208888 7.190470 8.224915 3.172860 4.347019 3.200776 4.369188 3.644661 4.972270 4.361248 4.367200 1.786561 1.788295 0.000000 3.083110 2.816889 3.009839 2.194672 4.801322 3.103685 3.902746 1.109999 2.125449 4.161429 4.513458 3.105612 2.571919 5.285801 4.978750 5.551937 3.318476 2.611784 4.148086 4.779618 3.524510 4.474797 0.000000 3.180809 2.455238 3.283629 2.212862 4.885208 3.993288 3.239772 1.104769 2.145065 3.936110 4.822894 2.544571 3.110685 5.053096 5.356828 5.647142 4.524457 3.621413 4.894607 4.281265 2.735131 3.455638 1.770052 0.000000 6.815938 2.123298 2.445788 4.975185 8.018014 7.530386 7.390607 4.057089 2.586232 1.104348 2.189154 4.888078 5.015446 7.959569 8.052315 9.041656 7.530666 7.202329 8.609069 8.481538 7.032899 7.325242 4.595660 4.321256 0.000000 7.307879 2.056470 3.758098 5.692521 8.778793 7.910595 7.496308 4.438150 3.287782 1.101830 2.197414 5.681515 6.005384 8.768550 8.986815 9.708888 8.098825 7.372159 8.928586 8.549079 6.899416 7.466520 4.843228 4.315732 1.810264 0.000000 8.422636 3.446884 4.155668 6.737740 9.815693 8.626972 9.062940 5.550386 4.206634 2.171387 1.106000 6.968163 6.662486 9.968059 9.759831 10.780659 8.514395 8.073546 9.695833 10.086915 8.526873 9.223731 5.611777 5.854024 2.552580 2.540303 0.000000 7.453899 2.726958 4.032415 6.015439 9.049714 7.430957 7.973555 4.625910 3.629617 2.184194 1.103796 6.445550 6.088519 9.336396 9.087306 9.915274 7.421330 6.728552 8.443847 8.925162 7.317046 8.285557 4.443078 4.830077 3.106773 2.550600 1.790096 0.000000 7.016405 2.798464 2.885447 5.382143 8.355827 7.079781 7.909626 4.303211 3.045570 2.181465 1.102985 5.788343 5.160299 8.616703 8.209395 9.306316 6.856064 6.597760 8.159531 8.897746 7.477213 8.187044 4.224722 4.866798 2.513533 3.109965 1.788589 1.796376 0.000000 C8H18O2Si 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 0 156.16989999999998 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.1/rA:29SiOO1CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s2s3s8;s2;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0422983 0.3207360 0.3147820 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= 5671 NPrTT= 27312 LenC2= 5163 LenP2D= 16592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.22D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -754.421685230105 -754.571930415806 -0.150245185701 -754.657767580434 -0.085837164629 -753.919765603636 0.738001976798 -754.785708641755 -0.865943038118 -754.836595467668 -0.050886825913 -754.850270468673 -0.013675001005 -754.850824957601 -0.000554488929 -754.850861975530 -0.000037017929 -754.850959216467 -0.000097240936 -754.850959269265 -0.000000052799 -754.850959397758 -0.000000128492 -754.850959474095 -0.000000076337 -754.850959497750 -0.000000023656 -754.850959499698 -0.000000001948 -754.850959499767 -0.000000000068 -754.850959499775 -0.000000000009 -754.850959500 17 7.515031951573e+02 -3.194970024952e+03 9.783536637894e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 402653184 MDV= 331333241 LenX= 331333241 LenY= 331309084 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098437. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.65D-15 1.11D-09 XBig12= 1.30D+02 4.20D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.65D-15 1.11D-09 XBig12= 9.48D+01 3.33D+00. 87 vectors produced by pass 2 Test12= 5.65D-15 1.11D-09 XBig12= 1.71D-01 3.91D-02. 87 vectors produced by pass 3 Test12= 5.65D-15 1.11D-09 XBig12= 6.34D-05 9.26D-04. 37 vectors produced by pass 4 Test12= 5.65D-15 1.11D-09 XBig12= 3.17D-09 6.49D-06. 3 vectors produced by pass 5 Test12= 5.65D-15 1.11D-09 XBig12= 8.44D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 388 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.324 3.653 109.323 0.006 0.351 101.524 189.841 4.175 201.386 3.070 2.265 159.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929.800S Wed Mar 7 04:10:34 2018 -65.43052 -18.79881 -18.75498 -10.02199 -9.95288 -9.91256 -9.89247 -9.87826 -9.86869 -9.86831 -9.86734 -5.05175 -3.46210 -3.46205 -3.46204 -0.99907 -0.92285 -0.71661 -0.68684 -0.64020 -0.60724 -0.60652 -0.59916 -0.55553 -0.48884 -0.44801 -0.42640 -0.41732 -0.39993 -0.38833 -0.38409 -0.36314 -0.35928 -0.35699 -0.35040 -0.34541 -0.34108 -0.33682 -0.33371 -0.32258 -0.32220 -0.30060 -0.29017 -0.25859 -0.25760 -0.25228 -0.24812 -0.22209 -0.03986 0.05061 0.06354 0.07049 0.07233 0.08107 0.09931 0.10411 0.10934 0.11811 0.13059 0.14098 0.14389 0.14880 0.15682 0.15879 0.16521 0.17100 0.17626 0.18321 0.18985 0.19384 0.19823 0.20657 0.21076 0.21657 0.21791 0.22829 0.24979 0.25382 0.25789 0.26293 0.27427 0.27874 0.28109 0.28619 0.29384 0.30603 0.31147 0.32001 0.33835 0.35854 0.36967 0.37620 0.40520 0.40809 0.44323 0.44775 0.47053 0.48562 0.49411 0.51307 0.52882 0.53188 0.54363 0.55653 0.62386 0.69238 0.73176 0.79793 0.80709 0.81334 0.85969 0.86314 0.87571 0.90053 0.92221 0.92367 0.93082 0.95516 0.99715 1.01561 1.03045 1.04375 1.05421 1.07849 1.08509 1.09146 1.10399 1.11827 1.12132 1.13522 1.15687 1.16629 1.19248 1.23282 1.24951 1.28743 1.40774 1.66467 1.72077 5.01240 5.01427 5.06507 5.62470 22.40640 22.48824 22.59459 22.60173 22.60579 22.61457 22.61592 22.66922 41.51035 41.54699 142.98146 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 Si O O 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 1.288742 -0.269148 -0.244969 -0.784647 -1.014716 -1.026392 -1.024569 -0.477068 0.255898 -0.262397 -0.664917 0.229613 0.250553 0.234091 0.235327 0.232411 0.235897 0.230572 0.236515 0.235566 0.233702 0.233843 0.241078 0.248160 0.233266 0.221832 0.216570 0.226161 0.249023 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Si O O C C C C C C C C 1.288742 -0.269148 -0.244969 -0.304480 -0.312886 -0.323409 -0.321457 0.012171 0.255898 0.192701 0.026836 0.00000 -9.87478121e-02 -5.96383619e-01 5.50254481e-02 1.45324255e+02 3.65309753e+00 1.09323111e+02 6.33370008e-03 3.50574664e-01 1.01524130e+02 -8.4776 -6.3314 -0.0025 -0.0024 -0.0020 3.2606 17.7518 35.3883 47.7248 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8930 35.2773 47.7018 59.8241 78.9746 108.7265 115.5148 126.3552 134.3052 157.1379 173.3221 184.6367 205.1208 223.8925 234.6061 277.3372 308.3757 364.8106 453.3257 559.0976 572.8066 645.6250 668.2436 690.7532 696.1932 710.4741 736.3519 783.8238 803.8646 812.6180 822.2947 886.4322 889.4485 904.1946 924.5025 944.2776 1010.1415 1051.5579 1093.9324 1107.0225 1153.7571 1156.6402 1203.4462 1272.2568 1278.2810 1291.5661 1293.5865 1305.4638 1323.8456 1355.5682 1390.0773 1436.5664 1443.2689 1446.1551 1447.3002 1449.6080 1456.0593 1456.4156 1458.3154 1462.8677 1464.2746 1484.6431 1642.8305 2976.2979 2976.4952 2977.2423 2978.8084 2988.4832 2991.7085 3027.4544 3038.9011 3062.2004 3076.4829 3078.9713 3079.8767 3080.2466 3082.3672 3082.8939 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