Gaussian 09 GINC-KIMIK2021 CBGUSER 000260889 EM64L-G09RevD.01 16-Feb-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 152.1812 0 1 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)/rA:31SiOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s6s7;s1;s1;s1;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5408.inp" -scrdir="/scratch/" chk=000260889.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 000260889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 28 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 3 9 10 11 6 31 4 5 12 6 13 14 7 15 16 8 17 8 18 19 20 21 22 23 24 25 26 27 28 29 30 1.9056 1.8719 1.8714 1.868 1.4485 0.9707 1.5395 1.5415 1.1279 1.5392 1.1059 1.1093 1.5392 1.1086 1.1075 1.5336 1.1114 1.5316 1.106 1.1067 1.1057 1.1082 1.0991 1.0991 1.1006 1.0993 1.1005 1.0994 1.0998 1.1001 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 9 9 10 6 1 1 1 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 2 2 2 4 4 8 5 5 5 8 8 18 6 6 6 7 7 20 1 1 1 22 22 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 1 1 1 2 3 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 10 11 10 11 11 31 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 4 8 17 8 17 17 8 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.5166 108.4233 111.1458 109.1314 109.774 109.8064 111.0103 112.9208 113.0836 104.0009 110.0699 108.2483 108.1347 109.9896 111.2066 110.7128 109.8227 108.8237 106.1943 111.1837 110.2776 110.8122 109.0769 109.0639 106.2885 109.9851 103.7185 107.2506 112.5433 111.3306 111.6065 111.4323 109.8173 109.8568 109.67 109.9298 105.9888 110.3141 109.8166 109.1469 111.1493 110.8212 105.4719 111.6043 111.5636 110.3337 107.9836 107.6433 107.5343 111.5803 110.4558 111.5083 107.6714 107.8908 107.5562 111.1814 111.1257 111.1023 107.7855 107.7771 107.705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 9 9 9 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 31 31 31 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 2 4 4 4 17 17 17 5 5 5 18 18 18 19 19 19 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 12 4 5 12 4 5 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 4 8 17 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 2 8 17 2 8 17 2 8 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 -57.515 176.6661 59.6029 -175.9305 58.2505 -58.8126 63.2875 -62.5315 -179.5946 -54.8615 66.0402 -174.4923 63.1049 -175.9934 -56.526 -176.5083 -55.6066 63.8609 55.6504 175.3826 -65.0773 -62.3746 57.3576 176.8977 177.2585 -63.0094 56.5307 -179.7126 -59.6523 60.2533 -59.6533 60.407 -179.6873 60.3233 -179.6164 -59.7107 52.2085 172.7861 -69.0041 175.7364 53.8522 -63.9577 -56.8408 -178.725 63.4651 61.1536 -60.7306 -178.5405 -175.2482 63.6294 -53.778 57.4195 -63.7029 178.8896 -60.6451 178.2325 60.8251 171.8609 56.7617 -69.4031 -65.4356 179.4652 53.3004 50.4193 -64.6799 169.1553 -56.5602 -178.2843 65.5199 65.2636 -56.4605 -172.6563 -179.0462 59.2296 -56.9661 -174.1576 62.9992 -52.1689 -55.3252 -178.1684 66.6636 70.6908 -52.1525 -167.3205 54.5687 176.6291 -66.4261 176.3782 -61.5614 55.3834 -67.4692 54.5912 171.536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29210 LenC2= 5836 LenP2D= 19302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.86D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00294 0.00454 0.00472 0.00581 0.00792 0.01151 0.01171 0.01839 0.01875 0.03347 0.03729 0.03942 0.04504 0.04745 0.04796 0.04836 0.04887 0.04981 0.05292 0.05448 0.05480 0.05598 0.05945 0.05981 0.05994 0.06048 0.06053 0.06062 0.06107 0.06296 0.07459 0.08012 0.08079 0.08170 0.08213 0.08876 0.09152 0.12085 0.13979 0.14349 0.14495 0.14777 0.15202 0.15660 0.15998 0.15999 0.16000 0.16000 0.16002 0.16009 0.16032 0.16482 0.17758 0.18047 0.19690 0.20619 0.21200 0.21291 0.21496 0.27141 0.27285 0.27585 0.28825 0.29329 0.30030 0.30917 0.32454 0.32713 0.32827 0.32848 0.32883 0.32992 0.33046 0.33056 0.33194 0.33622 0.33639 0.33677 0.33683 0.33727 0.33750 0.33770 0.33778 0.34996 0.41091 0.53033 RFO step: Lambda=-2.38785174D-08. 1 2 3 0.00159172 0.00000327 0.00000000 0.00000315 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.66521 3.62541 3.62458 3.62419 2.79328 1.87362 2.93997 2.93981 2.10680 2.92008 2.09871 2.09713 2.92803 2.09871 2.09359 2.89950 2.10753 2.92281 2.09246 2.09721 2.08940 2.09434 2.09028 2.08951 2.09002 2.09015 2.08994 2.08964 2.09012 2.08963 2.08926 1.91084 1.90618 1.92147 1.90771 1.90758 1.90999 1.89621 1.96343 1.96399 1.85270 1.91840 1.88276 1.87762 1.94810 1.92585 1.92349 1.91029 1.88351 1.87051 1.95505 1.90760 1.92323 1.89739 1.91293 1.86527 1.94973 1.85597 1.91477 1.94720 1.89061 1.90517 1.94422 1.92246 1.90423 1.91590 1.91248 1.86270 1.93301 1.90816 1.88747 1.93985 1.92276 1.87081 1.94223 1.94400 1.93105 1.88533 1.87999 1.87863 1.93927 1.93425 1.94367 1.88095 1.88345 1.87967 1.92962 1.94566 1.94379 1.87933 1.87878 1.88392 -0.96222 -3.14066 1.09311 -3.05045 1.05429 -0.99512 1.13523 -1.04321 -3.09262 -0.99760 1.10730 -3.08702 1.08969 -3.08860 -0.99973 -3.10352 -0.99862 1.09025 1.02704 3.11785 -1.07323 -1.06312 1.02769 3.11980 3.13158 -1.06080 1.03131 -3.10275 -1.01286 1.09246 -1.00333 1.08656 -3.09131 1.08524 -3.10805 -1.00274 0.98081 3.10906 -1.11598 3.12111 0.99294 -1.06943 -0.95883 -3.08700 1.13382 1.08364 -1.04453 -3.10690 -3.13043 1.04883 -0.99595 0.94983 -1.15410 3.08431 -1.09584 3.08341 1.03863 3.06437 0.98952 -1.10791 -1.08170 3.12664 1.02921 0.94833 -1.12651 3.05924 -0.96358 -3.09390 1.15005 1.14627 -0.98405 -3.02329 -3.10392 1.04895 -0.99028 -3.11042 1.02948 -1.00196 -0.98056 -3.12385 1.12789 1.10828 -1.03500 -3.06645 0.96584 3.09062 -1.12156 3.09994 -1.05846 1.01255 -1.14297 0.98181 3.05282 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 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 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 -0.00001 0.00000 0.00004 -0.00017 -0.00008 0.00010 -0.00003 -0.00003 -0.00008 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00011 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00005 0.00000 -0.00006 -0.00003 0.00001 -0.00005 -0.00005 0.00007 0.00008 -0.00036 -0.00012 0.00019 0.00014 0.00013 -0.00016 -0.00012 0.00040 0.00012 -0.00016 -0.00006 0.00000 -0.00017 0.00015 0.00001 -0.00001 0.00002 0.00000 0.00009 -0.00006 -0.00008 0.00006 -0.00002 0.00012 0.00000 -0.00001 -0.00002 0.00005 -0.00015 -0.00007 0.00001 0.00010 -0.00002 0.00000 -0.00001 -0.00001 -0.00009 0.00013 0.00002 -0.00001 -0.00002 -0.00028 0.00006 0.00012 -0.00002 0.00003 0.00010 -0.00027 0.00021 -0.00008 0.00008 -0.00001 0.00008 -0.00013 0.00002 0.00000 -0.00002 0.00001 0.00013 0.00019 0.00026 0.00016 0.00025 0.00032 0.00021 0.00025 0.00032 0.00021 0.00074 0.00055 0.00080 0.00080 0.00062 0.00087 0.00102 0.00083 0.00108 0.00268 0.00274 0.00293 0.00262 0.00268 0.00287 0.00237 0.00243 0.00262 0.00352 0.00342 0.00359 0.00350 0.00340 0.00357 0.00356 0.00346 0.00363 -0.00249 -0.00243 -0.00262 0.00038 0.00049 0.00047 0.00019 0.00029 0.00028 0.00009 0.00019 0.00017 -0.00035 -0.00031 -0.00031 -0.00013 -0.00010 -0.00009 0.00003 0.00007 0.00007 -0.00001 -0.00008 0.00008 -0.00022 -0.00029 -0.00013 -0.00019 -0.00026 -0.00010 -0.00001 0.00006 0.00002 0.00005 0.00012 0.00008 0.00002 0.00009 0.00004 -0.00030 -0.00025 -0.00024 -0.00016 -0.00011 -0.00010 -0.00021 -0.00016 -0.00015 0.00018 0.00007 0.00004 0.00013 0.00001 -0.00001 0.00010 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00003 0.00003 0.00000 0.00006 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00005 -0.00001 -0.00009 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00005 0.00007 0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00005 0.00010 -0.00007 -0.00004 0.00000 0.00006 -0.00002 0.00003 -0.00007 0.00005 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00005 -0.00006 0.00000 0.00001 0.00005 -0.00006 0.00000 -0.00004 0.00004 0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00008 -0.00006 -0.00002 -0.00001 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0.00007 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00015 -0.00034 -0.00012 0.00017 0.00012 0.00010 -0.00021 -0.00002 0.00033 0.00008 -0.00017 -0.00001 -0.00002 -0.00014 0.00008 0.00007 0.00001 0.00001 0.00003 0.00005 -0.00004 -0.00003 0.00000 -0.00002 0.00013 0.00004 -0.00007 -0.00001 0.00001 -0.00011 -0.00005 0.00002 0.00007 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00007 0.00000 -0.00002 -0.00001 -0.00021 0.00009 0.00009 -0.00003 0.00000 0.00007 -0.00018 0.00015 -0.00004 0.00006 -0.00002 0.00004 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00009 0.00013 0.00021 0.00002 0.00017 0.00025 0.00006 0.00014 0.00022 0.00003 0.00162 0.00149 0.00169 0.00173 0.00161 0.00181 0.00192 0.00179 0.00199 0.00332 0.00337 0.00349 0.00328 0.00333 0.00345 0.00307 0.00312 0.00324 0.00478 0.00471 0.00481 0.00469 0.00463 0.00473 0.00473 0.00467 0.00476 -0.00258 -0.00249 -0.00263 0.00026 0.00028 0.00030 0.00013 0.00016 0.00018 0.00007 0.00010 0.00012 -0.00035 -0.00037 -0.00035 -0.00012 -0.00014 -0.00013 0.00004 0.00002 0.00003 0.00011 -0.00002 0.00011 -0.00003 -0.00016 -0.00003 0.00003 -0.00011 0.00002 0.00003 0.00006 0.00001 0.00010 0.00013 0.00008 0.00006 0.00009 0.00005 -0.00033 -0.00030 -0.00031 -0.00014 -0.00012 -0.00013 -0.00021 -0.00018 -0.00020 0.00011 0.00007 0.00004 0.00010 0.00006 0.00003 0.00007 0.00003 0.00000 3.66525 3.62540 3.62456 3.62422 2.79314 1.87359 2.94004 2.93981 2.10676 2.92006 2.09873 2.09712 2.92803 2.09870 2.09359 2.89955 2.10754 2.92283 2.09246 2.09720 2.08941 2.09433 2.09029 2.08950 2.08999 2.09015 2.08990 2.08962 2.09012 2.08960 2.08922 1.91085 1.90632 1.92113 1.90759 1.90775 1.91012 1.89631 1.96322 1.96397 1.85304 1.91847 1.88259 1.87761 1.94807 1.92571 1.92356 1.91035 1.88352 1.87052 1.95508 1.90765 1.92319 1.89736 1.91293 1.86525 1.94986 1.85601 1.91470 1.94719 1.89062 1.90507 1.94418 1.92248 1.90430 1.91589 1.91246 1.86269 1.93299 1.90814 1.88754 1.93985 1.92274 1.87080 1.94202 1.94408 1.93114 1.88530 1.87999 1.87870 1.93909 1.93440 1.94363 1.88100 1.88343 1.87971 1.92959 1.94564 1.94379 1.87930 1.87877 1.88401 -0.96209 -3.14046 1.09313 -3.05028 1.05454 -0.99506 1.13537 -1.04300 -3.09259 -0.99599 1.10879 -3.08533 1.09142 -3.08699 -0.99792 -3.10161 -0.99683 1.09224 1.03036 3.12122 -1.06973 -1.05984 1.03102 3.12325 3.13465 -1.05768 1.03455 -3.09797 -1.00815 1.09727 -0.99864 1.09119 -3.08658 1.08997 -3.10339 -0.99797 0.97823 3.10657 -1.11861 3.12137 0.99323 -1.06912 -0.95870 -3.08684 1.13400 1.08371 -1.04443 -3.10678 -3.13078 1.04846 -0.99631 0.94971 -1.15424 3.08418 -1.09580 3.08343 1.03867 3.06448 0.98950 -1.10780 -1.08173 3.12648 1.02917 0.94836 -1.12662 3.05926 -0.96355 -3.09384 1.15007 1.14636 -0.98392 -3.02320 -3.10386 1.04904 -0.99024 -3.11074 1.02918 -1.00228 -0.98071 -3.12397 1.12776 1.10808 -1.03518 -3.06664 0.96594 3.09069 -1.12152 3.10004 -1.05840 1.01258 -1.14291 0.98184 3.05282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.008911 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.510817e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 3 9 10 11 6 31 4 5 12 6 13 14 7 15 16 8 17 8 18 19 20 21 22 23 24 25 26 27 28 29 30 1.9395 1.9185 1.918 1.9178 1.4781 0.9915 1.5558 1.5557 1.1149 1.5452 1.1106 1.1098 1.5494 1.1106 1.1079 1.5343 1.1153 1.5467 1.1073 1.1098 1.1057 1.1083 1.1061 1.1057 1.106 1.1061 1.106 1.1058 1.106 1.1058 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 9 9 10 6 1 1 1 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 2 2 2 4 4 8 5 5 5 8 8 18 6 6 6 7 7 20 1 1 1 22 22 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 1 1 1 2 3 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 10 11 10 11 11 31 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 4 8 17 8 17 17 8 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 109.4829 109.2158 110.0919 109.3038 109.2961 109.4346 108.6446 112.4961 112.5283 106.1521 109.916 107.874 107.5794 111.6177 110.343 110.2078 109.4514 107.917 107.1724 112.0158 109.2974 110.193 108.7125 109.6028 106.8723 111.7111 106.3393 109.7081 111.5661 108.3237 109.1583 111.3958 110.1489 109.1045 109.7729 109.5773 106.725 110.7532 109.3296 108.1441 111.1453 110.1658 107.1898 111.2815 111.3827 110.6409 108.0214 107.7153 107.6377 111.112 110.8246 111.3643 107.7704 107.9136 107.6974 110.5593 111.4784 111.3708 107.6775 107.6462 107.9406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 9 9 9 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 31 31 31 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 2 4 4 4 17 17 17 5 5 5 18 18 18 19 19 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 12 4 5 12 4 5 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 4 8 17 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 2 8 17 2 8 17 2 8 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 -55.1312 -179.9467 62.6307 -174.7781 60.4064 -57.0162 65.0439 -59.7716 -177.1942 -57.1584 63.4434 -176.8731 62.4344 -176.9638 -57.2803 -177.8186 -57.2169 62.4667 58.8452 178.6395 -61.4914 -60.9123 58.8821 178.7512 179.4261 -60.7795 59.0896 -177.7745 -58.0325 62.5933 -57.4867 62.2554 -177.1188 62.1797 -178.0782 -57.4525 56.1964 178.1359 -63.941 178.8266 56.8915 -61.2736 -54.9369 -176.8719 64.963 62.0877 -59.8473 -178.0124 -179.3604 60.0934 -57.0639 54.4213 -66.1249 176.7179 -62.7872 176.6666 59.5094 175.5755 56.6956 -63.4785 -61.9769 179.1432 58.9692 54.3354 -64.5445 175.2815 -55.2091 -177.2673 65.8932 65.6761 -56.382 -173.2215 -177.8414 60.1004 -56.7391 -178.2137 58.9849 -57.4083 -56.1822 -178.9835 64.6233 63.5 -59.3013 -175.6946 55.3383 177.0795 -64.2606 177.6136 -60.6452 58.0147 -65.4874 56.2538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1812 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)/rA:31SiOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s6s7;s1;s1;s1;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325390 0.000000 1.905600 3.794965 0.000000 2.878658 2.447675 1.539547 0.000000 2.882874 4.209135 1.541503 2.524926 0.000000 4.256791 1.448476 2.521786 1.539181 2.937701 0.000000 4.270905 3.723796 2.541689 2.968466 1.539209 2.515648 0.000000 4.800247 2.345993 2.982229 2.555584 2.537241 1.533616 1.531551 0.000000 1.871929 5.704396 3.066127 3.473582 4.452540 4.852598 5.601777 5.845502 0.000000 1.871430 6.837340 3.063926 4.446895 3.483162 5.578711 4.858923 5.839207 3.050016 0.000000 1.867961 5.800597 3.112679 3.596004 3.592187 5.028625 5.034588 5.373966 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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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|30 H 1S|2S|31 H 1S|2S 0.74953 1.22057 0.89627 1.08430 0.80099 0.25494 1.97540 1.97554 1.97588 0.01005 0.00988 0.00987 0.44269 0.44632 0.44484 0.13410 0.10954 0.12166 1.13230 0.85950 0.94163 0.91072 1.19419 0.98152 1.28479 0.45278 0.19309 0.49381 1.17426 0.81421 0.69275 0.75777 0.92696 0.84619 0.87932 0.19168 0.04201 0.18286 1.17429 0.81412 0.72124 0.64690 0.86563 0.88903 0.91119 0.06672 0.18047 0.18884 1.17429 0.81419 0.71977 0.64359 0.87564 0.87959 0.90249 0.08957 0.12590 0.18066 1.17446 0.81404 0.74384 0.54302 0.82249 0.81546 0.90081 0.05135 0.04926 0.16475 1.17428 0.81422 0.72163 0.62318 0.86111 0.89442 0.90743 0.06456 0.15979 0.19954 1.17427 0.81420 0.72599 0.61162 0.90123 0.85773 0.91235 0.15688 0.06860 0.19739 1.17413 0.81440 0.70403 0.82230 0.90966 0.94734 0.91669 0.23824 0.27145 0.24042 1.17413 0.81440 0.70398 0.82293 0.92304 0.93663 0.91412 0.25099 0.25879 0.23722 1.17412 0.81440 0.70319 0.82810 0.90816 0.90844 0.95956 0.23526 0.23396 0.28218 0.50434 0.28101 0.51702 0.29046 0.51022 0.26939 0.51361 0.28839 0.51618 0.27795 0.51868 0.28065 0.51599 0.28144 0.51482 0.28560 0.51409 0.26648 0.51038 0.27715 0.50559 0.26026 0.50630 0.25871 0.50482 0.25929 0.50549 0.26054 0.50494 0.26107 0.50587 0.25680 0.50492 0.25558 0.50531 0.25638 0.50516 0.25555 0.50066 0.17192 -1.7377 -0.2098 -0.7945 1.9222 -87.2067 -74.3012 -77.8307 1.5779 -2.8132 1.4305 -7.4271 5.4783 1.9488 1.5779 -2.8132 1.4305 18.1232 -14.0670 -6.5506 33.7702 9.0114 -5.9068 23.6776 2.0531 1.6843 4.2395 -2480.5793 -751.3823 -400.1189 47.0003 -31.4600 -77.4580 5.3806 21.3675 6.2557 -528.9332 -472.0966 -202.1773 13.9694 -9.2194 -9.1397 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 0 152.1812 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)/rA:31SiOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s6s7;s1;s1;s1;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.414339 0.000000 1.939545 3.878369 0.000000 2.913991 2.502509 1.555766 0.000000 2.914462 4.313042 1.555681 2.547439 0.000000 4.317728 1.478142 2.565056 1.545238 2.972839 0.000000 4.325727 3.800807 2.574508 2.977928 1.549445 2.535404 0.000000 4.831965 2.411475 3.009451 2.546562 2.557642 1.534350 1.546682 0.000000 1.918484 5.782429 3.150319 3.527506 4.540641 4.953087 5.724332 5.926176 0.000000 1.918045 6.992467 3.144762 4.533840 3.578233 5.706381 4.995186 5.957339 3.129273 0.000000 1.917839 5.886785 3.161582 3.650318 3.592663 5.063956 5.024090 5.337020 3.128956 3.131277 0.000000 2.491555 4.185172 1.114869 2.174408 2.170423 2.801727 2.813104 3.376304 3.314609 3.258120 4.086949 0.000000 3.075806 2.773455 2.203436 1.110589 3.517808 2.182689 3.986790 3.502393 3.025335 4.778307 3.971402 2.513363 0.000000 3.112988 2.689170 2.201072 1.109751 2.833857 2.162038 3.380984 2.803835 3.849738 4.860650 3.208747 3.102166 1.786821 0.000000 3.089065 4.500513 2.189858 2.830666 1.110590 3.390458 2.176768 2.834303 4.814082 3.913742 3.114277 3.091523 3.848867 2.665259 0.000000 3.074746 5.370225 2.199407 3.514095 1.107879 3.975795 2.186323 3.513407 4.812571 3.085658 3.880062 2.502816 4.369691 3.852975 1.781861 0.000000 4.611561 2.130858 2.818034 2.171440 3.361312 1.115259 2.799408 2.172831 5.070018 5.795168 5.704199 2.593427 2.491548 3.077252 4.053605 4.180102 0.000000 5.106600 4.592296 3.532145 3.978766 2.192901 3.493981 1.107282 2.185642 6.661574 5.578324 5.575886 3.825491 5.031469 4.199635 2.491458 2.527838 3.811226 0.000000 4.648979 4.155213 2.858935 3.401172 2.181291 2.823066 1.109797 2.184994 5.879913 5.101619 5.689870 2.643938 4.232610 4.073435 3.089523 2.491335 2.629107 1.779044 0.000000 5.888833 2.634400 4.013268 3.499215 3.524239 2.167902 2.201934 1.105665 6.905089 6.939858 6.442071 4.198678 4.330423 3.801276 3.847529 4.362402 2.492465 2.545313 2.515774 0.000000 4.988524 2.603898 3.410332 2.804845 2.842538 2.154437 2.191431 1.108278 6.165674 6.236477 5.079903 4.054823 3.805481 2.605242 2.669040 3.851349 3.077978 2.514952 3.104122 1.781872 0.000000 2.538608 5.902691 3.341218 3.785319 4.797283 5.012919 5.822640 6.074307 1.106130 3.367280 4.097783 3.127104 3.179296 4.373541 5.293738 4.998692 4.883189 6.816254 5.769215 6.960976 6.496907 0.000000 2.539694 5.246288 3.395904 3.262695 4.837259 4.675985 5.885270 5.796430 1.105721 4.098223 3.324541 3.692536 2.552891 3.448455 5.006194 5.327565 4.900021 6.857186 6.127907 6.747426 5.947618 1.789668 0.000000 2.529769 6.827627 4.114290 4.566889 5.385407 6.029388 6.676267 6.948034 1.105991 3.313680 3.357324 4.306345 4.084188 4.760852 5.561676 5.535695 6.173735 7.556336 6.857227 7.953986 7.121234 1.786408 1.785195 0.000000 2.535849 7.136058 3.345812 4.771326 3.884256 5.791681 5.102636 6.121765 3.351542 1.106057 4.098415 3.075569 4.923539 5.318017 4.478271 3.324302 5.665742 5.746938 4.966271 7.013698 6.581565 3.215601 4.378687 3.621958 0.000000 2.531852 7.878264 4.111962 5.382655 4.599687 6.662716 6.060407 6.971830 3.329849 1.105950 3.348548 4.270739 5.513608 5.605924 4.795016 4.120996 6.786218 6.616293 6.204443 7.982073 7.176434 3.664475 4.338079 3.135325 1.786944 0.000000 2.539090 7.204265 3.372166 4.840646 3.295384 5.868166 4.691346 5.829354 4.098741 1.105789 3.342695 3.589606 5.306570 5.082784 3.536555 2.565428 6.023799 5.072988 4.868877 6.784199 6.051144 4.385890 4.977254 4.331932 1.788440 1.785896 0.000000 2.528097 6.886381 4.122646 4.639528 4.616474 6.104117 6.088592 6.438535 3.313643 3.356403 1.106041 4.940996 4.803750 4.215439 4.162705 4.765780 6.700391 6.621490 6.708605 7.543891 6.177344 4.343441 3.580553 3.165781 4.370810 3.198749 3.664950 0.000000 2.540446 5.312738 3.365444 3.353878 3.891072 4.740625 5.131977 5.118038 3.368193 4.100945 1.105784 4.371263 3.612198 2.657658 3.317032 4.441254 5.511383 5.724641 5.882128 6.198812 4.728445 4.374057 3.189211 3.705706 4.977047 4.372235 4.355852 1.785738 0.000000 2.538846 6.145448 3.402002 4.032813 3.326716 5.259104 4.741375 5.208016 4.097879 3.329113 1.105587 4.376386 4.600083 3.533149 2.628561 3.499646 5.955302 5.088318 5.506520 6.290527 4.857373 4.976707 4.357654 4.358981 4.348801 3.630704 3.163591 1.785223 1.788362 0.000000 5.459463 0.991477 4.120978 2.654119 4.860567 2.026078 4.539072 3.282365 5.489107 7.119378 6.015517 4.343103 2.505615 2.915588 5.092674 5.890622 2.415050 5.425207 4.793750 3.554599 3.510390 5.555498 4.836021 6.515163 7.222236 7.938767 7.475109 6.933297 5.394325 6.440202 0.000000 1.4371480 0.5345658 0.4584614 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 6105 NPrTT= 29210 LenC2= 5822 LenP2D= 19199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.92D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -718.508572153165 -718.631363779507 -0.122791626342 -718.930475683218 -0.299111903711 -718.933377022849 -0.002901339631 -718.937180177244 -0.003803154395 -718.937296010706 -0.000115833461 -718.937306537983 -0.000010527277 -718.937232575418 0.000073962565 -718.937232731536 -0.000000156118 -718.937232775984 -0.000000044447 -718.937232804506 -0.000000028523 -718.937232805712 -0.000000001205 -718.937232805827 -0.000000000116 -718.937232805836 -0.000000000009 -718.937232805826 0.000000000010 -718.937232806 15 7.161106774781e+02 -3.228702740726e+03 1.023496123287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.83673339e-01 -8.25246885e-02 -3.12592455e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 14 8 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 0.005489483 0.001820807 -0.003840783 0.021666919 -0.000312001 0.012466448 -0.004397630 0.000087428 -0.008944298 0.001273185 0.003295940 -0.003662742 -0.000891861 0.005453479 -0.002371211 0.004722319 -0.002831076 0.007313261 0.002449809 0.009541005 0.001998448 0.001113565 0.001887422 -0.003540501 -0.004180886 -0.009377907 -0.003346142 -0.007417146 0.007618919 -0.002721169 -0.000097410 -0.000545284 0.011465602 0.002212275 0.000503295 0.006955959 -0.000362339 -0.002365063 -0.002573555 0.001893239 0.002010708 0.000163597 0.000155150 -0.001408040 0.001324934 -0.000914227 -0.000312877 -0.000530972 -0.006592536 0.006230643 -0.002277922 0.000626393 0.001429055 0.000452339 -0.001334997 -0.000746371 -0.001939922 -0.000010016 -0.001238680 -0.001853526 -0.003166797 -0.002376890 -0.000410820 0.000653337 -0.000280385 -0.004296072 0.001661072 -0.003934152 0.001112174 -0.003508246 -0.001826384 -0.000203338 0.000436729 0.000750395 -0.004128848 -0.004047090 0.000345295 -0.000090352 0.000221399 0.003899434 0.001271590 -0.003474535 -0.000741647 0.001455634 0.001439628 -0.002721808 0.002603546 0.000334720 0.002773352 0.002661544 -0.005953506 -0.016628613 -0.004512904 0.021666919 0.004734501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -718.943874666891 -718.943887477138 -0.000012810247 -718.943887413417 0.000000063721 -718.943887522614 -0.000000109197 -718.943887524008 -0.000000001395 -718.943887524395 -0.000000000386 -718.943887524397 -0.000000000003 -718.943887524 7 7.156110369031e+02 -3.207740522724e+03 1.013263251451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 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 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 -65.428876 -18.747920 -9.939322 -9.890989 -9.889825 -9.888205 -9.885738 -9.881914 -9.868730 -9.868012 -9.867469 -5.050027 -3.460418 -3.460353 -3.460261 -0.913958 -0.742498 -0.666803 -0.656701 -0.634340 -0.607086 -0.606458 -0.546731 -0.532335 -0.492025 -0.445663 -0.420884 -0.405307 -0.387294 -0.384918 -0.365124 -0.359144 -0.356987 -0.350550 -0.339549 -0.336510 -0.336051 -0.332430 -0.311606 -0.304160 -0.290196 -0.283369 -0.274006 -0.265971 -0.256318 -0.255063 -0.229153 -0.204604 0.047471 0.060133 0.066099 0.067767 0.074004 0.100478 0.107058 0.111459 0.120825 0.125909 0.127662 0.133635 0.142725 0.147170 0.160641 0.162692 0.167451 0.173737 0.179400 0.182926 0.189148 0.193276 0.203777 0.204821 0.209950 0.217722 0.218635 0.226975 0.232867 0.244697 0.255557 0.264147 0.274808 0.277037 0.283792 0.298273 0.315102 0.316920 0.328069 0.330275 0.335040 0.361652 0.376396 0.379837 0.391028 0.410215 0.419113 0.436565 0.440652 0.445532 0.483162 0.495145 0.513532 0.522999 0.526570 0.534148 0.558489 0.600770 0.620374 0.643965 0.652391 0.770878 0.790535 0.812186 0.845258 0.872954 0.883205 0.903927 0.923781 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0.37871 0.02382 0.09811 -0.08933 0.30023 0.03986 -0.00632 0.01988 0.05514 -0.04934 0.03995 0.13481 -0.06510 0.17010 -0.22688 0.05247 -0.00624 -0.32037 -0.19128 0.35367 0.35509 -0.24781 0.00996 -0.01435 -0.00940 -0.04893 -0.02670 -0.01234 -0.00219 -0.02066 0.01431 -0.01798 -0.00528 0.04305 0.04178 -0.01508 -0.00927 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|30 H 1S|2S|31 H 1S|2S 0.74954 1.22056 0.89652 1.08433 0.80116 0.30364 1.97452 1.97447 1.97474 0.01053 0.01043 0.01046 0.43476 0.43728 0.43498 0.13340 0.11324 0.12944 1.13237 0.85943 0.94573 0.92655 1.19096 0.97041 1.26907 0.46054 0.20982 0.48348 1.17431 0.81422 0.69414 0.76197 0.90811 0.83952 0.88473 0.20401 0.04858 0.18576 1.17431 0.81414 0.72120 0.64327 0.85861 0.88366 0.91223 0.05710 0.17184 0.19514 1.17431 0.81420 0.71967 0.64589 0.86959 0.87559 0.90265 0.08739 0.12060 0.18354 1.17448 0.81405 0.74076 0.54909 0.81976 0.80099 0.90612 0.05355 0.03515 0.17057 1.17431 0.81423 0.72148 0.63120 0.85527 0.88889 0.90725 0.06503 0.15736 0.19847 1.17428 0.81422 0.72570 0.61529 0.90321 0.85436 0.90828 0.15952 0.06624 0.18800 1.17418 0.81443 0.70281 0.83111 0.90549 0.93226 0.90838 0.23992 0.27799 0.23980 1.17418 0.81443 0.70277 0.83111 0.91519 0.92296 0.90810 0.25406 0.26076 0.23789 1.17417 0.81443 0.70228 0.83397 0.90326 0.90428 0.93970 0.23641 0.23546 0.28938 0.50916 0.27765 0.51492 0.29707 0.51044 0.27514 0.51312 0.28885 0.51550 0.28169 0.51666 0.30469 0.51475 0.28263 0.51343 0.29057 0.51358 0.26730 0.51086 0.28520 0.50336 0.26549 0.50384 0.26213 0.50298 0.26248 0.50333 0.26529 0.50296 0.26404 0.50365 0.26165 0.50312 0.26091 0.50344 0.26008 0.50351 0.26018 0.49132 0.18212 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Si O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.305999 -0.448367 -0.515344 -0.431509 -0.393436 -0.064516 -0.413487 -0.409114 -1.026375 -1.021463 -1.033342 0.213191 0.188011 0.214429 0.198026 0.202819 0.178651 0.202624 0.196005 0.219123 0.203945 0.231156 0.234031 0.234535 0.231387 0.233002 0.234703 0.235975 0.236476 0.236306 0.326561 0.00000 -6.82451355e-01 -5.47241168e-04 -4.07249126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7346 -0.0014 -1.0351 2.0200 -87.3700 -74.7022 -77.8984 2.0261 -3.2061 2.1418 -7.3798 5.2880 2.0919 2.0261 -3.2061 2.1418 17.2808 -12.0929 -5.9495 32.5844 10.5292 -6.8928 23.3153 1.8165 -0.8136 6.2911 -2551.4442 -774.3227 -408.0932 57.1741 -42.5937 -71.8158 6.6617 15.4832 -0.3161 -545.7382 -483.8979 -207.4108 17.4995 -17.8420 -6.4642 0 -718.9438875 7.665E-9 8.942E-6 -5.4867324,3.9314898,1.5552425,1.5063378,-2.3836415,1.5924063 C01 [X(C9H20O1Si1)] -0.6824514 -0.0005472 -0.4072491 @ 0.000001763 -0.000000371 -0.000025162 -0.000014120 0.000017518 -0.000011772 -0.000014689 0.000016319 0.000001276 -0.000003438 -0.000002044 0.000006625 -0.000003193 -0.000002539 -0.000007594 0.000019279 -0.000022746 0.000009596 -0.000000917 -0.000000161 0.000002044 -0.000011486 0.000021829 -0.000001163 -0.000001359 0.000008316 0.000002788 -0.000004969 -0.000014705 0.000015694 0.000020790 -0.000006019 -0.000001666 0.000013373 -0.000008851 0.000001853 -0.000000547 0.000000352 0.000001683 0.000004645 0.000002524 -0.000000089 -0.000004206 0.000004421 -0.000000413 -0.000005274 -0.000000786 -0.000001039 0.000003735 0.000004951 0.000002191 -0.000003193 0.000006198 -0.000001355 -0.000002414 0.000004065 0.000000205 0.000000287 0.000008464 0.000001317 0.000000091 0.000005083 0.000000653 0.000019594 -0.000017254 0.000002258 -0.000005817 -0.000008071 0.000012679 0.000000262 0.000001027 -0.000014835 -0.000006869 -0.000004452 -0.000003436 -0.000000793 -0.000007979 0.000000748 -0.000002844 -0.000004161 -0.000005393 0.000001261 -0.000017280 0.000002925 0.000007650 0.000006409 0.000000838 -0.000016665 0.000000113 -0.000000322 0.000010060 0.000009830 0.000008864 152.1812 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)/rA:31SiOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s6s7;s1;s1;s1;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000260889 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H20OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.1812 0 1 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)/rA:31SiOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s6s7;s1;s1;s1;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6082.inp" -scrdir="/scratch/" chk=000260889-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 000260889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 28 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000031 0.000010 0.054473 0.015356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.942196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.9223582240 158 356 158 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1812 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)/rA:31SiOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s6s7;s1;s1;s1;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.414338 0.000000 1.939545 3.878369 0.000000 2.913990 2.502509 1.555766 0.000000 2.914461 4.313042 1.555680 2.547438 0.000000 4.317728 1.478142 2.565055 1.545238 2.972838 0.000000 4.325726 3.800807 2.574508 2.977928 1.549445 2.535404 0.000000 4.831965 2.411475 3.009451 2.546562 2.557642 1.534349 1.546683 0.000000 1.918484 5.782429 3.150319 3.527506 4.540641 4.953087 5.724332 5.926176 0.000000 1.918046 6.992467 3.144762 4.533840 3.578232 5.706380 4.995186 5.957339 3.129274 0.000000 1.917838 5.886785 3.161582 3.650318 3.592663 5.063957 5.024090 5.337021 3.128955 3.131277 0.000000 2.491555 4.185171 1.114868 2.174408 2.170423 2.801726 2.813104 3.376304 3.314609 3.258121 4.086949 0.000000 3.075805 2.773455 2.203436 1.110590 3.517808 2.182688 3.986789 3.502393 3.025335 4.778307 3.971402 2.513363 0.000000 3.112987 2.689171 2.201073 1.109751 2.833856 2.162038 3.380984 2.803835 3.849737 4.860650 3.208747 3.102166 1.786822 0.000000 3.089066 4.500513 2.189859 2.830665 1.110591 3.390458 2.176768 2.834303 4.814082 3.913742 3.114278 3.091523 3.848867 2.665258 0.000000 3.074746 5.370225 2.199407 3.514095 1.107880 3.975795 2.186322 3.513407 4.812572 3.085658 3.880063 2.502816 4.369691 3.852975 1.781861 0.000000 4.611560 2.130858 2.818033 2.171440 3.361311 1.115259 2.799408 2.172831 5.070017 5.795167 5.704199 2.593425 2.491547 3.077252 4.053604 4.180102 0.000000 5.106600 4.592296 3.532145 3.978766 2.192902 3.493981 1.107283 2.185643 6.661574 5.578324 5.575886 3.825492 5.031469 4.199635 2.491458 2.527837 3.811226 0.000000 4.648979 4.155213 2.858935 3.401172 2.181291 2.823065 1.109796 2.184994 5.879913 5.101619 5.689871 2.643938 4.232609 4.073435 3.089523 2.491335 2.629107 1.779044 0.000000 5.888833 2.634400 4.013268 3.499215 3.524238 2.167902 2.201934 1.105665 6.905089 6.939857 6.442072 4.198677 4.330422 3.801276 3.847528 4.362401 2.492465 2.545313 2.515773 0.000000 4.988523 2.603897 3.410332 2.804844 2.842538 2.154437 2.191432 1.108278 6.165673 6.236477 5.079904 4.054823 3.805480 2.605242 2.669040 3.851349 3.077978 2.514952 3.104122 1.781872 0.000000 2.538608 5.902691 3.341218 3.785320 4.797282 5.012919 5.822640 6.074307 1.106130 3.367280 4.097782 3.127104 3.179297 4.373541 5.293738 4.998692 4.883188 6.816255 5.769215 6.960976 6.496907 0.000000 2.539693 5.246288 3.395904 3.262695 4.837258 4.675985 5.885270 5.796430 1.105721 4.098223 3.324540 3.692535 2.552891 3.448455 5.006194 5.327565 4.900021 6.857185 6.127907 6.747426 5.947617 1.789668 0.000000 2.529768 6.827627 4.114290 4.566889 5.385406 6.029387 6.676266 6.948034 1.105991 3.313680 3.357323 4.306345 4.084188 4.760852 5.561675 5.535695 6.173734 7.556335 6.857227 7.953985 7.121233 1.786408 1.785194 0.000000 2.535849 7.136058 3.345811 4.771326 3.884256 5.791680 5.102635 6.121764 3.351542 1.106057 4.098415 3.075569 4.923539 5.318016 4.478271 3.324302 5.665741 5.746937 4.966271 7.013698 6.581565 3.215601 4.378686 3.621957 0.000000 2.531853 7.878264 4.111962 5.382655 4.599687 6.662716 6.060407 6.971831 3.329850 1.105951 3.348548 4.270740 5.513608 5.605924 4.795017 4.120997 6.786218 6.616293 6.204444 7.982073 7.176434 3.664475 4.338079 3.135325 1.786944 0.000000 2.539090 7.204265 3.372166 4.840646 3.295384 5.868166 4.691346 5.829354 4.098741 1.105789 3.342694 3.589607 5.306571 5.082783 3.536556 2.565429 6.023798 5.072987 4.868877 6.784198 6.051144 4.385890 4.977253 4.331932 1.788440 1.785896 0.000000 2.528097 6.886381 4.122647 4.639528 4.616474 6.104118 6.088592 6.438535 3.313643 3.356403 1.106041 4.940997 4.803751 4.215439 4.162706 4.765781 6.700391 6.621490 6.708605 7.543891 6.177344 4.343442 3.580553 3.165781 4.370810 3.198749 3.664950 0.000000 2.540445 5.312737 3.365444 3.353878 3.891072 4.740625 5.131976 5.118038 3.368193 4.100945 1.105784 4.371263 3.612198 2.657657 3.317031 4.441254 5.511382 5.724641 5.882128 6.198811 4.728444 4.374057 3.189211 3.705705 4.977047 4.372235 4.355851 1.785739 0.000000 2.538847 6.145448 3.402003 4.032812 3.326716 5.259104 4.741375 5.208017 4.097879 3.329113 1.105588 4.376386 4.600084 3.533149 2.628561 3.499646 5.955302 5.088317 5.506520 6.290527 4.857373 4.976708 4.357654 4.358981 4.348801 3.630704 3.163591 1.785223 1.788362 0.000000 5.459463 0.991478 4.120979 2.654119 4.860567 2.026079 4.539072 3.282365 5.489107 7.119378 6.015518 4.343103 2.505615 2.915589 5.092674 5.890622 2.415051 5.425207 4.793750 3.554599 3.510390 5.555499 4.836022 6.515163 7.222237 7.938768 7.475110 6.933298 5.394325 6.440203 0.000000 C9H20OSi 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 0 152.1812 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)/rA:31SiOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s6s7;s1;s1;s1;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4371481 0.5345659 0.4584614 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= 6105 NPrTT= 29210 LenC2= 5822 LenP2D= 19199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.92D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -718.532769614480 -718.648465284225 -0.115695669745 -718.936751473191 -0.288286188966 -718.938760690859 -0.002009217669 -718.943626728025 -0.004866037166 -718.943743563790 -0.000116835765 -718.943754303335 -0.000010739544 -718.943887890299 -0.000133586964 -718.943888011167 -0.000000120868 -718.943888106131 -0.000000094965 -718.943888131283 -0.000000025151 -718.943888133112 -0.000000001829 -718.943888133242 -0.000000000131 -718.943888133248 -0.000000000005 -718.943888133256 -0.000000000008 -718.943888133 15 7.156110323738e+02 -3.207740547493e+03 1.013263268762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914383. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.50D-15 1.04D-09 XBig12= 1.16D+02 2.72D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.50D-15 1.04D-09 XBig12= 6.51D+00 3.58D-01. 93 vectors produced by pass 2 Test12= 5.50D-15 1.04D-09 XBig12= 1.34D-02 1.05D-02. 93 vectors produced by pass 3 Test12= 5.50D-15 1.04D-09 XBig12= 2.47D-06 1.80D-04. 37 vectors produced by pass 4 Test12= 5.50D-15 1.04D-09 XBig12= 1.06D-10 8.11D-07. 3 vectors produced by pass 5 Test12= 5.50D-15 1.04D-09 XBig12= 3.29D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 412 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.419 0.487 123.272 1.755 0.430 107.393 194.546 -1.938 194.173 3.598 -0.332 185.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1383.400S 2018-02-16T20:51:47.000+01:00 -65.42888 -18.74792 -9.93932 -9.89099 -9.88983 -9.88821 -9.88574 -9.88191 -9.86873 -9.86801 -9.86747 -5.05003 -3.46042 -3.46035 -3.46026 -0.91396 -0.74250 -0.66680 -0.65670 -0.63434 -0.60709 -0.60646 -0.54673 -0.53234 -0.49203 -0.44566 -0.42088 -0.40531 -0.38729 -0.38492 -0.36512 -0.35914 -0.35699 -0.35055 -0.33955 -0.33651 -0.33605 -0.33243 -0.31161 -0.30416 -0.29020 -0.28337 -0.27401 -0.26597 -0.25632 -0.25506 -0.22915 -0.20460 0.04747 0.06013 0.06610 0.06776 0.07400 0.10048 0.10706 0.11146 0.12082 0.12591 0.12766 0.13363 0.14272 0.14717 0.16064 0.16269 0.16745 0.17374 0.17940 0.18293 0.18915 0.19328 0.20378 0.20482 0.20995 0.21772 0.21864 0.22697 0.23287 0.24470 0.25556 0.26415 0.27481 0.27704 0.28379 0.29827 0.31510 0.31692 0.32807 0.33027 0.33504 0.36165 0.37640 0.37984 0.39103 0.41022 0.41911 0.43657 0.44065 0.44553 0.48316 0.49514 0.51353 0.52300 0.52657 0.53415 0.55849 0.60077 0.62038 0.64396 0.65239 0.77088 0.79053 0.81219 0.84526 0.87295 0.88320 0.90393 0.92378 0.93599 0.96229 0.96943 0.98706 1.01297 1.01762 1.03764 1.06114 1.06564 1.09079 1.10021 1.11132 1.12063 1.13013 1.15201 1.17720 1.18082 1.19100 1.20881 1.23178 1.24422 1.26206 1.32426 1.43462 1.46665 1.74624 5.01661 5.07173 5.08390 5.67687 22.47792 22.58403 22.60030 22.61325 22.61798 22.62665 22.66921 22.69429 22.70152 41.53979 143.03516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Si O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.305930 -0.448364 -0.515317 -0.431504 -0.393440 -0.064528 -0.413497 -0.409095 -1.026360 -1.021457 -1.033314 0.213189 0.188012 0.214431 0.198026 0.202820 0.178650 0.202626 0.196005 0.219120 0.203939 0.231157 0.234033 0.234536 0.231386 0.233001 0.234703 0.235972 0.236475 0.236304 0.326561 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Si O C C C C C C C C C 1.305930 -0.121803 -0.302128 -0.029062 0.007406 0.114122 -0.014866 0.013964 -0.326634 -0.322367 -0.324563 0.00000 -6.81623233e-01 -3.00418366e-03 -4.08628569e-01 1.37418536e+02 4.87158745e-01 1.23272266e+02 1.75463762e+00 4.29894323e-01 1.07393184e+02 -21.3129 -0.0010 -0.0010 0.0013 5.2887 13.5900 25.8171 80.9037 97.8599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2809 80.8302 97.8029 114.4236 125.8868 140.8302 152.9510 169.1565 179.3081 189.9127 209.8941 246.2919 278.0669 305.7818 319.2089 343.7412 391.3098 433.5640 462.5094 500.2134 591.5413 686.3700 688.6847 713.0613 732.3099 790.4822 795.8892 799.2653 845.1376 867.2422 889.5393 895.7059 898.6672 914.8736 929.2254 945.2083 1005.6812 1039.3472 1061.3204 1088.9459 1095.2207 1107.8317 1160.5870 1199.4388 1234.2507 1256.4020 1261.1728 1278.2735 1289.7308 1290.5461 1301.5472 1306.2747 1315.5065 1330.2529 1337.6452 1343.7333 1396.5127 1443.2668 1446.2136 1446.6410 1452.7215 1455.0953 1458.7616 1460.6316 1464.5641 1465.4918 1476.3749 2918.2944 2930.5099 2953.4234 2961.0173 2967.3162 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