Gaussian 09 GINC-KIMIK2070 CBGUSER 000262850 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 140.1705 0 1 AuxInfo=1/0/N:10,7,8,9,4,3,6,5,2,1/E:(2,3)/rA:28SiOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s1;s5;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23856.inp" -scrdir="/scratch/" chk=000262850.chk nprocshared=4 mem=3GB #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 000262850 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 28 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 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 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 (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 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 6 7 8 5 6 4 11 12 5 13 14 9 15 16 17 18 19 20 21 22 23 10 24 25 26 27 28 1.882 1.9116 1.8633 1.8663 1.4539 1.4538 1.5351 1.1097 1.1115 1.5436 1.1078 1.1105 1.5395 1.1106 1.1098 1.1104 1.0998 1.1032 1.0994 1.0998 1.1007 1.1009 1.5254 1.1115 1.105 1.0988 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 5 1 1 1 4 4 11 3 3 3 5 5 13 2 2 2 4 4 9 1 1 1 2 2 16 1 1 1 18 18 19 1 1 1 21 21 22 5 5 5 10 10 24 9 9 9 26 26 27 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 6 7 8 7 8 8 6 4 11 12 11 12 12 5 13 14 13 14 14 4 9 15 9 15 15 2 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 103.7955 111.8082 111.6693 110.4943 108.792 110.089 114.8268 109.9037 111.0562 109.6048 110.1942 110.4029 105.6047 113.048 109.0046 110.5268 109.4252 108.7549 105.8246 110.8328 102.1513 108.4516 111.9798 111.1235 111.9172 116.8577 111.4436 112.0063 106.8513 101.0565 107.8194 111.897 109.706 111.9232 107.6257 107.6688 107.8385 111.8145 111.1893 110.7614 107.722 107.6909 107.4729 111.9286 108.2424 110.4472 109.6044 110.1665 106.2706 110.6484 111.9432 111.2614 107.5947 107.4814 107.7153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 6 6 6 5 5 5 1 1 1 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 4 4 4 15 15 15 5 5 5 24 24 24 25 25 25 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 2 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 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 11 12 4 11 12 4 11 12 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 9 15 1 16 17 5 13 14 5 13 14 5 13 14 2 9 15 2 9 15 2 9 15 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 -32.8702 -155.0646 88.633 86.2442 -35.9503 -152.2527 -149.902 87.9035 -28.3989 28.609 -94.6214 144.4912 -91.4015 145.3681 24.4806 147.6331 24.4027 -96.4848 -178.1059 -58.7256 60.9381 -63.0341 56.3461 176.0099 57.1565 176.5367 -63.7995 55.6629 176.1151 -64.4555 -58.3059 62.1464 -178.4243 -179.5198 -59.0675 60.3618 67.7647 -172.7913 -54.474 -46.5791 78.9813 -168.376 56.8403 178.7647 -65.3275 179.5451 -58.5305 57.3773 -64.1842 57.7402 173.648 -75.4828 171.1605 45.1842 162.8292 49.4725 -76.5038 47.6716 -65.6851 168.3385 84.6361 -36.2626 -152.2215 -156.7299 82.3714 -33.5875 -31.1881 -152.0869 91.9543 -55.9563 64.0491 -175.3687 64.1499 -175.8447 -55.2626 -179.2573 -59.2519 61.3302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5050 NPrTT= 24134 LenC2= 4843 LenP2D= 16116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.77D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00213 0.00320 0.00367 0.00481 0.01037 0.01217 0.02418 0.02925 0.03643 0.04134 0.04540 0.04630 0.04713 0.04848 0.05018 0.05379 0.05535 0.05575 0.05662 0.05942 0.06037 0.06044 0.06095 0.06178 0.07700 0.07871 0.08294 0.08336 0.08507 0.08552 0.09583 0.11077 0.11727 0.12323 0.12531 0.14982 0.15332 0.15796 0.15968 0.15982 0.15994 0.16001 0.16011 0.16096 0.16139 0.16235 0.18485 0.19486 0.20480 0.20790 0.21441 0.21688 0.22563 0.27746 0.28451 0.29935 0.30776 0.32428 0.32468 0.32508 0.32570 0.32612 0.32655 0.32702 0.32901 0.33309 0.33451 0.33594 0.33645 0.33704 0.33736 0.33792 0.34013 0.34245 0.34302 0.36084 0.37891 RFO step: Lambda=-8.98908422D-08. 1 2 0.00091020 0.00000059 0.00000056 0.00000025 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 A53 A54 A55 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 3.63475 3.65135 3.61423 3.61953 2.80425 2.80731 2.93980 2.09314 2.09794 2.92782 2.09647 2.09514 2.90793 2.11206 2.10588 2.08803 2.08972 2.08875 2.08959 2.08968 2.08974 2.09026 2.91457 2.09349 2.09442 2.08494 2.09187 2.08893 1.77143 1.94016 1.95052 1.91075 1.94591 1.93876 1.98404 1.94214 1.93389 1.89394 1.92417 1.91005 1.85734 1.98513 1.91607 1.92405 1.88966 1.88178 1.86273 1.94885 1.84394 1.89025 1.96316 1.90311 1.91263 1.91647 1.94201 1.97170 1.91817 1.83056 1.88134 1.93842 1.92405 1.94675 1.88194 1.88218 1.88832 1.94072 1.94068 1.93678 1.88417 1.88034 1.87853 1.97542 1.88465 1.89188 1.91765 1.92337 1.86730 1.92073 1.93892 1.94149 1.88566 1.89369 1.88165 -0.72247 -2.86994 1.38006 1.30794 -0.83953 -2.87271 -2.79816 1.33755 -0.69563 0.79749 -1.33009 2.83411 -1.25434 2.90126 0.78228 2.87648 0.74890 -1.37009 3.09155 -1.10683 0.99138 -1.24872 0.83609 2.93430 0.90787 2.99267 -1.19231 0.99999 3.10012 -1.09269 -0.96901 1.13113 -3.06168 -3.10534 -1.00521 1.08517 1.27635 -2.86736 -0.81932 -1.11289 1.02885 3.04690 0.92765 3.04779 -1.18817 3.08068 -1.08237 0.96486 -1.16536 0.95478 3.00201 -1.15830 3.05517 0.92979 2.99012 0.92040 -1.20498 0.98095 -1.08876 3.06904 1.12107 -1.00572 -3.02288 -3.03179 1.12459 -0.89256 -0.91183 -3.03863 1.22740 -0.99760 1.09000 -3.09691 1.11060 -3.08499 -0.98871 -3.11923 -1.03163 1.06465 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 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 0.00004 -0.00008 -0.00017 -0.00017 -0.00006 0.00043 -0.00009 0.00003 0.00000 -0.00008 -0.00002 0.00002 0.00012 0.00001 0.00003 -0.00007 0.00001 0.00003 0.00006 0.00002 0.00005 0.00003 -0.00010 0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00009 -0.00043 -0.00017 0.00049 -0.00019 0.00035 0.00014 0.00035 -0.00036 0.00005 -0.00012 0.00010 -0.00003 -0.00002 -0.00005 -0.00006 -0.00003 0.00010 0.00007 0.00008 -0.00025 0.00007 0.00003 0.00000 0.00006 -0.00027 -0.00038 0.00099 -0.00025 -0.00021 0.00013 0.00052 -0.00010 -0.00006 -0.00009 -0.00008 -0.00021 0.00004 -0.00001 0.00027 -0.00010 -0.00008 -0.00014 -0.00011 -0.00031 0.00010 0.00007 0.00010 0.00015 0.00008 -0.00004 0.00007 -0.00003 -0.00005 -0.00004 -0.00004 0.00012 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0.00027 0.00025 0.00027 0.00010 -0.00012 -0.00013 -0.00008 -0.00006 0.00043 -0.00008 0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00015 0.00000 0.00000 -0.00008 -0.00003 0.00005 0.00002 0.00002 0.00003 0.00000 -0.00005 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00063 -0.00033 0.00079 -0.00039 0.00053 0.00012 0.00039 -0.00046 0.00004 0.00000 0.00002 0.00000 -0.00005 -0.00002 -0.00003 -0.00006 0.00014 0.00002 0.00011 -0.00029 -0.00001 0.00013 -0.00004 0.00008 -0.00006 -0.00049 0.00083 -0.00015 -0.00027 0.00014 0.00071 -0.00023 -0.00031 0.00001 -0.00002 -0.00017 -0.00019 0.00009 0.00025 -0.00008 -0.00001 -0.00007 -0.00004 -0.00024 0.00014 0.00002 0.00004 0.00009 0.00002 -0.00004 0.00010 -0.00001 -0.00004 -0.00004 0.00031 0.00036 0.00060 0.00096 0.00100 0.00125 0.00092 0.00097 0.00121 -0.00032 0.00023 -0.00018 0.00008 0.00062 0.00021 -0.00088 -0.00033 -0.00074 -0.00174 -0.00143 -0.00199 -0.00164 -0.00133 -0.00189 -0.00123 -0.00092 -0.00148 -0.00005 -0.00022 -0.00008 0.00039 0.00022 0.00036 -0.00073 -0.00089 -0.00075 0.00001 0.00005 0.00000 0.00004 -0.00071 -0.00076 -0.00049 -0.00062 -0.00061 -0.00081 -0.00093 -0.00093 -0.00079 -0.00092 -0.00092 0.00040 0.00060 0.00043 0.00050 0.00070 0.00054 0.00043 0.00063 0.00047 0.00050 0.00067 0.00062 0.00052 0.00070 0.00065 0.00062 0.00080 0.00075 -0.00037 -0.00040 -0.00041 -0.00069 -0.00072 -0.00073 -0.00056 -0.00058 -0.00059 3.63485 3.65123 3.61410 3.61945 2.80419 2.80774 2.93972 2.09317 2.09793 2.92777 2.09646 2.09513 2.90808 2.11206 2.10588 2.08795 2.08969 2.08879 2.08961 2.08970 2.08976 2.09026 2.91451 2.09348 2.09439 2.08494 2.09187 2.08895 1.77142 1.93953 1.95019 1.91154 1.94552 1.93929 1.98416 1.94254 1.93343 1.89398 1.92418 1.91007 1.85734 1.98507 1.91605 1.92403 1.88960 1.88192 1.86276 1.94897 1.84365 1.89024 1.96329 1.90307 1.91271 1.91641 1.94152 1.97253 1.91802 1.83030 1.88147 1.93913 1.92382 1.94645 1.88195 1.88217 1.88816 1.94053 1.94077 1.93703 1.88409 1.88033 1.87846 1.97538 1.88441 1.89202 1.91767 1.92341 1.86739 1.92076 1.93888 1.94159 1.88565 1.89366 1.88161 -0.72216 -2.86958 1.38066 1.30890 -0.83852 -2.87147 -2.79724 1.33852 -0.69442 0.79718 -1.32986 2.83394 -1.25427 2.90188 0.78249 2.87560 0.74856 -1.37083 3.08981 -1.10825 0.98939 -1.25036 0.83476 2.93241 0.90664 2.99176 -1.19379 0.99994 3.09991 -1.09277 -0.96862 1.13136 -3.06132 -3.10607 -1.00610 1.08441 1.27636 -2.86730 -0.81932 -1.11286 1.02814 3.04614 0.92716 3.04717 -1.18878 3.07987 -1.08330 0.96393 -1.16615 0.95386 3.00109 -1.15790 3.05577 0.93023 2.99062 0.92110 -1.20444 0.98138 -1.08813 3.06951 1.12157 -1.00505 -3.02226 -3.03127 1.12529 -0.89191 -0.91121 -3.03783 1.22815 -0.99797 1.08960 -3.09731 1.10991 -3.08571 -0.98943 -3.11979 -1.03222 1.06406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.004229 0.000910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.526809e-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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 6 7 8 5 6 4 11 12 5 13 14 9 15 16 17 18 19 20 21 22 23 10 24 25 26 27 28 1.9234 1.9322 1.9126 1.9154 1.4839 1.4856 1.5557 1.1076 1.1102 1.5493 1.1094 1.1087 1.5388 1.1177 1.1144 1.1049 1.1058 1.1053 1.1058 1.1058 1.1058 1.1061 1.5423 1.1078 1.1083 1.1033 1.107 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 6 6 7 5 1 1 1 4 4 11 3 3 3 5 5 13 2 2 2 4 4 9 1 1 1 2 2 16 1 1 1 18 18 19 1 1 1 21 21 22 5 5 5 10 10 24 9 9 9 26 26 27 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 6 7 8 7 8 8 6 4 11 12 11 12 12 5 13 14 13 14 14 4 9 15 9 15 15 2 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 101.4954 111.1628 111.7566 109.4778 111.4926 111.0829 113.6769 111.2765 110.8039 108.5149 110.247 109.4379 106.4176 113.7393 109.7826 110.2402 108.2696 107.818 106.7267 111.6612 105.6498 108.3032 112.4805 109.0402 109.5854 109.8056 111.2689 112.9701 109.9029 104.8835 107.7927 111.0635 110.2401 111.5407 107.8275 107.8411 108.1928 111.1949 111.1929 110.9692 107.9548 107.7355 107.6319 113.183 107.9824 108.3968 109.8732 110.2011 106.9885 110.0499 111.0922 111.239 108.0402 108.5006 107.8104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 6 6 6 5 5 5 1 1 1 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 4 4 4 15 15 15 5 5 5 24 24 24 25 25 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 2 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 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 11 12 4 11 12 4 11 12 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 9 15 1 16 17 5 13 14 5 13 14 5 13 14 2 9 15 2 9 15 2 9 15 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 -41.3944 -164.4353 79.0717 74.9396 -48.1013 -164.5943 -160.323 76.6361 -39.8569 45.6929 -76.2087 162.3827 -71.8686 166.2299 44.8212 164.8101 42.9085 -78.5001 177.1327 -63.4166 56.8018 -71.5462 47.9045 168.1229 52.0168 171.4675 -68.3141 57.295 177.6241 -62.6065 -55.52 64.8091 -175.4215 -177.9232 -57.594 62.1754 73.1293 -164.2875 -46.9434 -63.7641 58.9488 174.5745 53.1505 174.6255 -68.0771 176.51 -62.015 55.2824 -66.7702 54.7049 172.0023 -66.3655 175.0485 53.2733 171.3211 52.7351 -69.0402 56.2044 -62.3816 175.8432 64.2328 -57.6237 -173.1982 -173.709 64.4344 -51.14 -52.2441 -174.1007 70.3248 -57.1585 62.4521 -177.4398 63.6325 -176.7568 -56.6488 -178.7188 -59.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.1705 AuxInfo=1/0/N:10,7,8,9,4,3,6,5,2,1/E:(2,3)/rA:28SiOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s1;s5;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877291 0.000000 1.882017 3.156564 0.000000 2.804564 2.468363 1.535085 0.000000 3.182519 1.453892 2.567994 1.543607 0.000000 1.911605 1.453795 2.985298 3.034938 2.449954 0.000000 1.863324 3.900338 3.101536 3.786754 4.448867 3.101675 0.000000 1.866324 4.326810 3.101467 4.358304 4.578758 3.071797 3.056811 0.000000 4.647624 2.329422 3.927015 2.555723 1.539517 3.694655 5.681394 6.109710 0.000000 5.602986 3.078896 5.045864 3.871961 2.539853 4.330903 6.835942 6.803369 1.525373 0.000000 2.504797 4.117610 1.109666 2.182638 3.524691 3.936253 3.162745 3.573402 4.730251 5.964325 0.000000 2.486186 3.660194 1.111481 2.186669 2.863426 3.434878 3.997638 3.094715 4.220829 5.099501 1.769266 0.000000 3.790622 3.398707 2.165936 1.107805 2.178848 4.090496 4.738968 5.189721 2.717090 3.992966 2.497228 2.496209 0.000000 3.042520 2.621696 2.187546 1.110549 2.172182 3.263840 3.459743 4.815884 2.835943 4.307124 2.514607 3.108985 1.769612 0.000000 3.356563 2.090294 2.735299 2.202670 1.110595 2.659233 4.942762 4.338920 2.209058 2.634112 3.780299 2.591397 2.646911 3.099527 0.000000 2.537150 2.068975 3.516150 3.681536 2.833100 1.109818 3.987445 3.063090 4.046665 4.326613 4.548493 3.634269 4.627272 4.143364 2.609881 0.000000 2.545193 1.991408 3.895212 3.872185 3.306283 1.110410 3.117103 3.629169 4.311289 4.910595 4.726972 4.470094 4.957051 3.831780 3.665151 1.794144 0.000000 2.492000 4.342237 4.061446 4.718770 5.148688 3.354151 1.099802 3.266178 6.359832 7.397032 4.218189 4.869629 5.728965 4.388273 5.597503 4.141874 3.050493 0.000000 2.464793 3.675409 3.295261 3.541164 4.242051 3.265024 1.103169 4.007284 5.249071 6.509596 3.334318 4.338978 4.461993 2.916070 4.956119 4.307877 3.181687 1.778003 0.000000 2.492053 4.837607 3.346723 4.249738 5.170662 4.068389 1.099392 3.321171 6.422223 7.646493 3.050785 4.184619 5.049374 3.944630 5.616025 4.883900 4.191413 1.775442 1.780084 0.000000 2.493633 4.420834 3.302656 4.487843 4.496949 3.276081 4.021903 1.099797 6.006894 6.503198 3.930818 2.940741 5.213294 5.155887 3.997527 2.929068 4.007757 4.283682 4.875998 4.330133 0.000000 2.485889 4.708287 4.055879 5.181937 5.240859 3.299537 3.271624 1.100674 6.726634 7.338592 4.540999 4.144122 6.101041 5.523347 5.041435 3.216281 3.552179 3.099915 4.265058 3.634077 1.777075 0.000000 2.480281 5.204194 3.358177 4.799190 5.301095 4.038519 3.275752 1.100900 6.834803 7.634341 3.500166 3.315171 5.510768 5.225460 5.088959 4.129547 4.585476 3.564703 4.292260 3.163718 1.776905 1.775139 0.000000 4.852452 2.350814 4.385277 2.973093 2.162596 3.793477 5.562026 6.474772 1.111485 2.167919 5.109819 4.901341 3.292834 2.831995 3.065504 4.335171 4.144286 6.161994 4.959016 6.365432 6.529656 6.983878 7.217990 0.000000 5.177757 3.267465 4.083143 2.630249 2.186286 4.553691 6.150048 6.657015 1.105037 2.170273 4.703165 4.333729 2.334960 2.910208 2.771731 4.949634 5.236019 6.950537 5.671405 6.752336 6.551641 7.388426 7.254762 1.773342 0.000000 5.459402 2.805041 5.272089 4.267026 2.764376 3.912363 6.697737 6.548609 2.171705 1.098830 6.278164 5.346635 4.631897 4.665041 2.775482 3.769142 4.353861 7.109813 6.438831 7.601741 6.245321 6.936840 7.479417 2.537629 3.086722 0.000000 5.826115 3.661771 5.096530 4.091740 2.845884 4.722087 7.256188 6.816014 2.184925 1.094935 6.018863 4.914158 4.054844 4.753946 2.536818 4.540122 5.461243 7.865709 7.053678 7.993042 6.360834 7.428844 7.601997 3.094091 2.528191 1.770222 0.000000 6.592871 3.961229 5.992795 4.700039 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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 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 H 1S|2S|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 0.74952 1.22058 0.89585 1.08525 0.79884 0.26680 1.97594 1.97598 1.97610 0.00939 0.00970 0.00968 0.45657 0.44801 0.44900 0.10978 0.14715 0.11617 1.13237 0.85937 0.94491 0.90104 1.04645 1.13863 1.23618 0.26243 0.31383 0.41483 1.17418 0.81428 0.69651 0.79553 0.88098 0.93765 0.89672 0.14933 0.26967 0.21230 1.17429 0.81421 0.72259 0.61684 0.86529 0.88775 0.90801 0.10728 0.16100 0.19012 1.17447 0.81407 0.74808 0.52225 0.88510 0.77645 0.87953 -0.00746 0.00889 0.09303 1.17432 0.81415 0.71889 0.79738 0.76795 0.93609 0.93118 0.09585 0.22827 0.21748 1.17412 0.81441 0.70507 0.81892 0.91829 0.90965 0.94827 0.24267 0.23351 0.26849 1.17413 0.81441 0.70458 0.82482 0.93180 0.91106 0.93202 0.25782 0.23902 0.25724 1.17428 0.81419 0.72645 0.62633 0.85664 0.90604 0.90561 0.07347 0.14893 0.17808 1.17422 0.81434 0.72671 0.67366 0.90664 0.91156 0.90267 0.20272 0.20791 0.20021 0.50714 0.25267 0.50609 0.26751 0.51451 0.27364 0.51005 0.27200 0.51764 0.31503 0.51197 0.28415 0.51003 0.25690 0.50490 0.25643 0.50322 0.25332 0.50503 0.25801 0.50515 0.25805 0.50463 0.25669 0.50451 0.25613 0.50848 0.26546 0.51538 0.29524 0.51179 0.25088 0.51609 0.27669 0.51595 0.26685 -1.1130 0.9630 -0.7690 1.6605 -70.8110 -71.1190 -71.5993 2.3046 -1.2020 0.6540 0.3655 0.0574 -0.4229 2.3046 -1.2020 0.6540 41.9834 0.4867 -4.1553 7.5827 4.4165 2.9086 17.2276 0.4941 0.4923 2.6302 -2206.9658 -474.7365 -396.9937 -4.5558 45.8726 8.6789 -13.5730 44.3160 -13.6663 -439.3128 -454.4240 -146.6944 -13.3629 6.7866 2.3393 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 0 140.1705 AuxInfo=1/0/N:10,7,8,9,4,3,6,5,2,1/E:(2,3)/rA:28SiOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s1;s5;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.808116 0.000000 1.923425 3.126012 0.000000 2.879456 2.509947 1.555676 0.000000 3.233281 1.483945 2.600231 1.549337 0.000000 1.932212 1.485566 2.985684 3.134096 2.485872 0.000000 1.912567 3.616812 3.164430 3.747163 4.301935 3.139396 0.000000 1.915374 4.447512 3.177945 4.510993 4.830048 3.180249 3.156274 0.000000 4.688032 2.408738 3.965336 2.567416 1.538810 3.762450 5.461737 6.354947 0.000000 5.588995 2.962111 5.164509 3.948841 2.572025 4.200177 6.472105 7.098415 1.542322 0.000000 2.537675 4.090841 1.107643 2.199919 3.549802 3.966709 3.290976 3.542130 4.763331 6.086335 0.000000 2.507635 3.614642 1.110181 2.191375 2.903933 3.319444 4.087715 3.211450 4.280036 5.317026 1.776085 0.000000 3.865241 3.444099 2.195256 1.109402 2.169998 4.141832 4.751603 5.325230 2.737765 4.156383 2.551157 2.493123 0.000000 3.139600 2.707861 2.200623 1.108701 2.163540 3.495363 3.393144 4.942088 2.807100 4.265148 2.514948 3.108863 1.779885 0.000000 3.471697 2.119658 2.792395 2.186186 1.117653 2.630204 4.915227 4.713932 2.184059 2.764820 3.825404 2.652409 2.558358 3.087350 0.000000 2.556842 2.139137 3.330914 3.575600 2.744389 1.114385 4.100336 3.282403 4.014173 4.212770 4.386005 3.289744 4.419890 4.196720 2.412408 0.000000 2.573067 2.066645 3.973317 4.095878 3.386954 1.104937 3.269675 3.589357 4.448979 4.682842 4.869221 4.378031 5.141369 4.264054 3.613685 1.793115 0.000000 2.530027 4.141215 4.123842 4.735656 5.075189 3.452677 1.105832 3.314038 6.220337 7.063566 4.314457 4.944584 5.779551 4.408338 5.630680 4.384945 3.240798 0.000000 2.518399 3.261070 3.400622 3.502526 3.979010 3.240387 1.105317 4.103558 4.891674 5.928828 3.585233 4.431122 4.501229 2.886355 4.794910 4.313415 3.335960 1.786899 0.000000 2.536456 4.531595 3.366432 4.111474 4.979104 4.101420 1.105763 3.455250 6.129642 7.281280 3.117771 4.296687 4.971996 3.702235 5.582449 4.985477 4.339040 1.787414 1.790986 0.000000 2.534363 4.643351 3.381335 4.690072 4.852606 3.366846 4.116291 1.105811 6.380693 7.000435 3.880936 3.046755 5.383170 5.332885 4.482221 3.095511 3.901280 4.333507 4.965847 4.459543 0.000000 2.534357 4.835254 4.135733 5.341441 5.489387 3.443301 3.360704 1.105843 6.970617 7.582293 4.529039 4.249333 6.243043 5.671026 5.413103 3.579615 3.510509 3.142815 4.334981 3.768083 1.788752 0.000000 2.531506 5.273397 3.421367 4.899246 5.506519 4.137187 3.394985 1.106117 7.023340 7.913564 3.437056 3.474272 5.607934 5.264407 5.441060 4.308736 4.583127 3.619233 4.422932 3.330822 1.786482 1.785327 0.000000 4.863704 2.596765 4.285823 2.823962 2.155877 4.059079 5.237933 6.679498 1.107826 2.183505 4.950184 4.838559 3.105816 2.609439 3.084411 4.565308 4.587345 5.981132 4.481610 5.883758 6.877171 7.232398 7.300940 0.000000 5.279439 3.372140 4.170064 2.724273 2.161668 4.612359 6.115770 6.882023 1.108321 2.188079 4.831830 4.363971 2.426304 3.058675 2.567368 4.771175 5.412571 6.977084 5.580840 6.643429 6.840366 7.615918 7.445679 1.781333 0.000000 5.369445 2.604570 5.337224 4.278114 2.804902 3.748363 6.153320 6.842425 2.182388 1.103305 6.313234 5.566095 4.734366 4.505210 3.055653 3.819292 3.996999 6.592245 5.615097 7.070110 6.804680 7.175822 7.739433 2.545094 3.101103 0.000000 5.816028 3.435377 5.303956 4.258455 2.863704 4.411740 6.971771 7.115029 2.198399 1.106972 6.274590 5.223033 4.353801 4.814748 2.603619 4.141701 4.987604 7.565313 6.573013 7.767976 6.845360 7.637422 7.948573 3.109752 2.538449 1.788608 0.000000 6.596576 3.929355 6.097206 4.760718 3.531241 5.241640 7.334747 8.167660 2.199075 1.105414 6.948479 6.289696 4.835960 4.942242 3.801335 5.305138 5.653325 7.932441 6.686226 8.118520 8.095553 8.647905 8.960785 2.519162 2.551911 1.792546 1.787705 0.000000 2.1043884 0.6072117 0.5761320 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 24134 LenC2= 4840 LenP2D= 16091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.07D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -679.307577910702 -679.422775335667 -0.115197424965 -679.657633481824 -0.234858146157 -679.659509789750 -0.001876307926 -679.665383983102 -0.005874193352 -679.665466821603 -0.000082838501 -679.665471543662 -0.000004722059 -679.665439186076 0.000032357586 -679.665439519396 -0.000000333320 -679.665439510961 0.000000008435 -679.665439535395 -0.000000024435 -679.665439536343 -0.000000000948 -679.665439536494 -0.000000000151 -679.665439536505 -0.000000000011 -679.665439537 14 6.771027559870e+02 -2.937482281501e+03 9.107119369419e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.37886307e-01 3.78855554e-01 -3.02550746e-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 14 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 0.003987283 -0.004275977 -0.003391381 0.003990783 -0.001694142 0.010576793 -0.004514563 0.011908505 -0.005256773 0.005444243 0.007974272 -0.002423142 0.009917356 0.009082003 0.013834940 -0.000165322 -0.018623916 0.003581344 -0.002070239 0.002630208 0.013413142 -0.008870154 -0.003471938 -0.008067059 0.002048190 0.005397958 -0.000684984 0.003489655 -0.005444458 0.000944825 -0.000381489 -0.000966583 -0.000159838 0.001349969 -0.000700494 0.001381008 0.002233081 -0.000547375 -0.000656307 0.001233973 -0.002345277 -0.000844741 0.000984238 0.003625882 -0.004035107 -0.005812938 -0.002342675 -0.003678768 -0.006569525 -0.001078898 -0.005067262 -0.001604409 -0.003065370 0.001055708 -0.000130268 0.000562025 0.003083315 -0.002699834 0.003047338 0.000180705 0.001448068 -0.000455152 -0.003371546 -0.002205869 -0.003011814 0.000032767 -0.002897623 0.001841786 -0.001083626 -0.003245517 0.000932333 -0.003238327 0.000142466 0.001904158 -0.001833971 -0.001954179 -0.003788207 0.000731797 0.000007711 0.003002864 -0.006864938 0.006844916 -0.000097058 0.001841424 0.018623916 0.004912036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -679.675216437141 -679.675291388075 -0.000074950934 -679.675310180754 -0.000018792679 -679.675310334425 -0.000000153672 -679.675310563315 -0.000000228890 -679.675310615830 -0.000000052514 -679.675310626915 -0.000000011085 -679.675310627053 -0.000000000138 -679.675310627050 0.000000000003 -679.675310627 9 6.765968423082e+02 -2.924151122488e+03 9.043515477937e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 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 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 -65.427160 -18.748950 -9.937480 -9.913948 -9.891711 -9.885000 -9.876845 -9.871964 -9.870379 -9.866531 -5.049415 -3.459867 -3.459654 -3.459503 -0.910767 -0.713097 -0.674953 -0.637296 -0.609530 -0.606538 -0.571609 -0.531613 -0.504306 -0.440814 -0.417230 -0.393870 -0.382259 -0.367555 -0.362446 -0.360236 -0.357067 -0.343480 -0.340403 -0.338043 -0.337162 -0.305654 -0.302436 -0.286024 -0.282568 -0.279526 -0.260919 -0.246345 -0.238403 -0.178465 0.036538 0.063161 0.067782 0.072695 0.084854 0.103370 0.110263 0.123022 0.128199 0.130274 0.140514 0.153104 0.154107 0.159362 0.172082 0.176096 0.180472 0.185002 0.188406 0.189422 0.196450 0.203083 0.206557 0.211985 0.222067 0.227129 0.239120 0.246012 0.253179 0.256294 0.274377 0.277385 0.285978 0.290594 0.299249 0.315626 0.330334 0.344539 0.356838 0.365933 0.373448 0.395729 0.413154 0.421202 0.441261 0.458138 0.471820 0.494537 0.500982 0.506406 0.526987 0.534463 0.559798 0.591768 0.608045 0.707173 0.799967 0.855439 0.860599 0.873851 0.877233 0.928659 0.936115 0.943432 0.991931 1.026300 1.034652 1.037386 1.044940 1.065159 1.079116 1.096296 1.097939 1.110784 1.115599 1.145482 1.154100 1.161190 1.176054 1.184246 1.209464 1.222192 1.328027 1.399323 1.424889 1.719535 4.996496 5.025572 5.087817 5.628886 22.481752 22.577487 22.596474 22.605465 22.618227 22.647738 22.673511 22.678208 41.548966 142.984060 92.155002 29.118537 15.960399 15.957907 15.957782 15.957471 15.957216 15.956311 15.957494 15.956238 13.054748 12.091483 12.092481 12.092323 2.456412 1.466918 1.348807 1.350188 1.411084 1.359780 1.509482 1.407686 1.342691 1.265789 1.224097 1.135943 1.024264 1.145940 1.004317 1.035626 1.044273 1.038289 1.034278 1.184676 1.033383 1.391201 1.280013 1.109709 1.261397 1.355989 1.347247 1.571981 1.727319 2.164251 1.598834 1.233655 1.163079 1.254284 1.141949 1.011917 1.169891 1.511439 1.461148 1.016080 1.186039 1.098585 1.243710 0.962186 1.159075 1.053424 1.354823 1.236527 1.252353 1.133935 1.317126 1.134320 1.280555 1.203992 1.209783 1.465378 1.333213 1.565180 1.334592 1.359524 1.565535 1.625997 1.322433 1.673646 1.811775 1.406628 1.847821 1.478864 1.892110 1.470119 1.408784 1.518296 1.567395 2.030966 1.838462 2.339021 1.654589 2.300061 2.358735 2.263753 2.143464 2.176618 2.160838 2.060812 1.672262 1.952285 2.585536 2.986994 2.646740 2.835253 2.980768 3.017623 3.026127 3.122142 3.028997 2.923514 2.978072 2.668553 2.623588 2.582526 2.654915 2.630970 2.590546 2.731379 2.595642 2.704891 2.659018 2.615998 2.653340 2.694053 2.705041 2.732398 2.761559 2.833224 2.802477 5.276874 9.663783 9.689609 9.837319 22.086524 57.414743 57.392800 57.395981 57.408177 57.392928 57.402705 57.371418 57.383428 105.845188 369.859492 6.765968423082D+02 PT1498.300S Wed Mar 7 04:04:21 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 Si 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 1.299697 -0.250046 -0.827158 -0.447368 0.105582 -0.681556 -1.033397 -1.046904 -0.410019 -0.720629 0.240188 0.226404 0.211844 0.217958 0.167330 0.203872 0.233072 0.238672 0.243467 0.236963 0.236797 0.238682 0.239355 0.226055 0.189378 0.237334 0.207227 0.217201 0.00000 -9.88500 -9.87684 -9.87196 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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 H 1S 2S 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 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 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 H 1S|2S|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 0.74954 1.22057 0.89617 1.08515 0.79770 0.31148 1.97481 1.97517 1.97499 0.01006 0.01024 0.01022 0.44476 0.43783 0.44027 0.10681 0.16841 0.12696 1.13243 0.85935 0.94503 0.92400 1.07799 1.11391 1.20214 0.29908 0.31327 0.41136 1.17423 0.81430 0.69639 0.79825 0.86665 0.93044 0.89441 0.14750 0.27803 0.21097 1.17431 0.81420 0.72272 0.62196 0.85783 0.88104 0.91233 0.09226 0.13866 0.19216 1.17451 0.81406 0.74584 0.53041 0.87361 0.76724 0.88353 -0.01016 0.00537 0.11689 1.17437 0.81418 0.71892 0.79254 0.78430 0.92993 0.89581 0.11713 0.23039 0.19717 1.17417 0.81444 0.70325 0.82904 0.91160 0.90324 0.93502 0.23967 0.22622 0.28245 1.17417 0.81444 0.70246 0.83491 0.92473 0.90608 0.91674 0.26857 0.23519 0.25062 1.17429 0.81421 0.72573 0.62413 0.85694 0.89019 0.91434 0.07682 0.12617 0.18914 1.17425 0.81436 0.72439 0.68622 0.89966 0.89528 0.90890 0.19717 0.18703 0.21416 0.50802 0.25508 0.50691 0.27129 0.51298 0.28616 0.51105 0.27665 0.51462 0.32888 0.50898 0.29247 0.51146 0.25458 0.50335 0.26320 0.50188 0.24701 0.50307 0.26666 0.50318 0.26377 0.50278 0.26132 0.50257 0.25947 0.51139 0.27868 0.51278 0.30037 0.50816 0.24555 0.51121 0.29008 0.51158 0.27802 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 Si 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 1.258860 -0.278571 -0.811159 -0.407482 0.098698 -0.654732 -1.019099 -1.027916 -0.391965 -0.701407 0.236896 0.221800 0.200853 0.212307 0.156498 0.198553 0.233961 0.233442 0.251108 0.230266 0.233055 0.235902 0.237961 0.209927 0.186853 0.246287 0.198707 0.210395 0.00000 -3.62287423e-01 3.52339829e-01 -4.07906893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9208 0.8956 -1.0368 1.6507 -70.7321 -70.7557 -71.6110 2.6540 -1.0199 0.9123 0.3008 0.2773 -0.5781 2.6540 -1.0199 0.9123 44.6280 -1.1069 -1.6373 7.8515 5.1907 4.4336 18.4741 0.9401 2.0642 1.2139 -2239.1950 -494.7805 -395.2887 -7.6647 -13.2744 3.6265 -8.2161 -1.7293 -1.1103 -445.7319 -452.0605 -151.2631 -7.7659 -9.8516 -1.5932 0 -679.6753106 9.83E-9 2.2E-5 0.2236594,0.2061333,-0.4297928,1.9731955,-0.7582354,0.6782806 C01 [X(C8H18O1Si1)] -0.3622874 0.3523398 -0.4079069 @ -0.000012152 -0.000050926 0.000037373 0.000085231 0.000027918 0.000021923 0.000035698 0.000013595 0.000015243 -0.000005242 0.000006103 -0.000005980 -0.000037029 0.000010693 -0.000003673 -0.000112263 -0.000051070 -0.000043425 -0.000019157 0.000002562 -0.000019256 0.000012991 0.000017622 -0.000014147 0.000031417 -0.000013460 0.000004142 -0.000008762 -0.000001361 0.000005411 -0.000012890 -0.000007133 0.000006982 0.000006124 0.000001938 -0.000000047 0.000006179 -0.000006896 -0.000002176 -0.000002401 0.000008703 -0.000002242 -0.000005434 -0.000003438 0.000001147 -0.000009273 0.000023749 -0.000000553 0.000030482 0.000005920 -0.000003136 -0.000006812 0.000023534 0.000018678 0.000009775 0.000005073 -0.000005285 0.000009826 0.000015519 -0.000013892 0.000011493 0.000009795 -0.000001331 -0.000002769 0.000003743 -0.000012969 -0.000002759 0.000000111 -0.000002038 -0.000008562 -0.000011390 0.000000783 0.000006333 -0.000011434 0.000007071 -0.000002405 -0.000004667 0.000004025 -0.000001294 -0.000002845 0.000005166 0.000003653 -0.000011957 0.000002205 140.1705 AuxInfo=1/0/N:10,7,8,9,4,3,6,5,2,1/E:(2,3)/rA:28SiOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s1;s5;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000262850 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.1705 0 1 AuxInfo=1/0/N:10,7,8,9,4,3,6,5,2,1/E:(2,3)/rA:28SiOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s1;s5;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14754.inp" -scrdir="/scratch/" chk=000262850-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 000262850 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 28 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 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 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 (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| 0.000169 0.000038 0.017971 0.005753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.619454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.5274384728 144 324 144 44 44 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 28 28 28 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 0 140.1705 AuxInfo=1/0/N:10,7,8,9,4,3,6,5,2,1/E:(2,3)/rA:28SiOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s1;s5;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.808116 0.000000 1.923426 3.126012 0.000000 2.879457 2.509946 1.555676 0.000000 3.233281 1.483944 2.600231 1.549337 0.000000 1.932211 1.485566 2.985684 3.134096 2.485872 0.000000 1.912567 3.616812 3.164431 3.747163 4.301935 3.139396 0.000000 1.915374 4.447512 3.177946 4.510993 4.830048 3.180249 3.156274 0.000000 4.688032 2.408738 3.965336 2.567415 1.538810 3.762450 5.461736 6.354947 0.000000 5.588995 2.962111 5.164509 3.948840 2.572025 4.200177 6.472105 7.098415 1.542321 0.000000 2.537676 4.090840 1.107642 2.199919 3.549803 3.966709 3.290976 3.542130 4.763331 6.086335 0.000000 2.507636 3.614642 1.110181 2.191375 2.903933 3.319444 4.087716 3.211450 4.280036 5.317025 1.776085 0.000000 3.865241 3.444099 2.195255 1.109401 2.169998 4.141832 4.751602 5.325230 2.737765 4.156382 2.551157 2.493123 0.000000 3.139600 2.707860 2.200623 1.108701 2.163541 3.495362 3.393143 4.942088 2.807101 4.265147 2.514947 3.108863 1.779885 0.000000 3.471696 2.119658 2.792395 2.186186 1.117653 2.630204 4.915227 4.713931 2.184060 2.764820 3.825403 2.652409 2.558358 3.087349 0.000000 2.556841 2.139137 3.330914 3.575600 2.744388 1.114384 4.100336 3.282403 4.014172 4.212770 4.386005 3.289744 4.419889 4.196719 2.412407 0.000000 2.573067 2.066645 3.973318 4.095878 3.386954 1.104937 3.269675 3.589358 4.448979 4.682842 4.869221 4.378031 5.141369 4.264054 3.613684 1.793114 0.000000 2.530027 4.141215 4.123843 4.735656 5.075189 3.452677 1.105832 3.314038 6.220337 7.063565 4.314457 4.944584 5.779550 4.408337 5.630680 4.384944 3.240799 0.000000 2.518400 3.261070 3.400622 3.502526 3.979010 3.240387 1.105317 4.103559 4.891674 5.928828 3.585233 4.431122 4.501229 2.886354 4.794910 4.313414 3.335960 1.786899 0.000000 2.536456 4.531595 3.366433 4.111474 4.979104 4.101420 1.105764 3.455250 6.129642 7.281280 3.117771 4.296688 4.971995 3.702234 5.582448 4.985476 4.339041 1.787414 1.790987 0.000000 2.534363 4.643351 3.381336 4.690072 4.852605 3.366846 4.116292 1.105811 6.380692 7.000434 3.880936 3.046755 5.383170 5.332884 4.482220 3.095510 3.901280 4.333507 4.965847 4.459543 0.000000 2.534357 4.835254 4.135733 5.341441 5.489387 3.443301 3.360705 1.105843 6.970617 7.582293 4.529039 4.249333 6.243042 5.671026 5.413102 3.579614 3.510509 3.142816 4.334982 3.768083 1.788752 0.000000 2.531505 5.273396 3.421367 4.899245 5.506519 4.137187 3.394985 1.106116 7.023339 7.913563 3.437055 3.474272 5.607933 5.264406 5.441059 4.308735 4.583127 3.619233 4.422932 3.330821 1.786481 1.785328 0.000000 4.863705 2.596765 4.285823 2.823961 2.155877 4.059078 5.237932 6.679498 1.107826 2.183504 4.950184 4.838559 3.105816 2.609440 3.084411 4.565307 4.587345 5.981131 4.481610 5.883759 6.877171 7.232398 7.300940 0.000000 5.279439 3.372140 4.170064 2.724272 2.161668 4.612359 6.115770 6.882022 1.108321 2.188079 4.831830 4.363971 2.426304 3.058675 2.567369 4.771175 5.412570 6.977084 5.580840 6.643429 6.840366 7.615918 7.445679 1.781332 0.000000 5.369445 2.604570 5.337224 4.278113 2.804902 3.748363 6.153320 6.842425 2.182388 1.103305 6.313234 5.566095 4.734366 4.505210 3.055653 3.819292 3.996999 6.592245 5.615097 7.070111 6.804680 7.175822 7.739433 2.545094 3.101102 0.000000 5.816028 3.435377 5.303956 4.258455 2.863704 4.411740 6.971771 7.115029 2.198399 1.106972 6.274590 5.223034 4.353802 4.814748 2.603619 4.141701 4.987604 7.565313 6.573013 7.767976 6.845360 7.637422 7.948573 3.109752 2.538449 1.788607 0.000000 6.596576 3.929355 6.097207 4.760718 3.531242 5.241640 7.334747 8.167661 2.199075 1.105414 6.948480 6.289697 4.835961 4.942242 3.801336 5.305138 5.653325 7.932441 6.686226 8.118521 8.095553 8.647906 8.960785 2.519162 2.551911 1.792546 1.787704 0.000000 C8H18OSi 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 0 140.1705 AuxInfo=1/0/N:10,7,8,9,4,3,6,5,2,1/E:(2,3)/rA:28SiOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s1;s5;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1043883 0.6072117 0.5761320 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= 5050 NPrTT= 24134 LenC2= 4840 LenP2D= 16091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.07D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -679.332356595755 -679.440119784631 -0.107763188877 -679.666118026148 -0.225998241516 -679.668244006988 -0.002125980840 -679.675237973144 -0.006993966156 -679.675295613833 -0.000057640689 -679.675302301585 -0.000006687751 -679.675305515154 -0.000003213569 -679.675305867504 -0.000000352350 -679.675305859002 0.000000008502 -679.675305882464 -0.000000023462 -679.675305883123 -0.000000000658 -679.675305883290 -0.000000000167 -679.675305883289 0.000000000001 -679.675305883 14 6.765968344665e+02 -2.924151119588e+03 9.043515407650e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 402653184 MDV= 348068379 LenX= 348068379 LenY= 348047202 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034411. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.06D-15 1.15D-09 XBig12= 1.13D+02 2.85D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.06D-15 1.15D-09 XBig12= 6.85D+00 4.50D-01. 84 vectors produced by pass 2 Test12= 5.06D-15 1.15D-09 XBig12= 1.88D-02 1.41D-02. 84 vectors produced by pass 3 Test12= 5.06D-15 1.15D-09 XBig12= 2.76D-06 1.51D-04. 32 vectors produced by pass 4 Test12= 5.06D-15 1.15D-09 XBig12= 1.01D-10 1.04D-06. 3 vectors produced by pass 5 Test12= 5.06D-15 1.15D-09 XBig12= 3.07D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 371 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.380 3.609 103.903 0.800 0.746 100.737 183.379 6.547 170.396 2.136 -1.868 170.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT962.900S Wed Mar 7 04:08:27 2018 -65.42716 -18.74895 -9.93748 -9.91394 -9.89172 -9.88500 -9.87685 -9.87195 -9.87038 -9.86653 -5.04942 -3.45987 -3.45966 -3.45951 -0.91076 -0.71310 -0.67496 -0.63729 -0.60953 -0.60654 -0.57161 -0.53162 -0.50431 -0.44082 -0.41723 -0.39387 -0.38226 -0.36756 -0.36244 -0.36024 -0.35707 -0.34348 -0.34040 -0.33804 -0.33716 -0.30565 -0.30244 -0.28603 -0.28257 -0.27953 -0.26091 -0.24634 -0.23840 -0.17846 0.03653 0.06318 0.06777 0.07270 0.08485 0.10337 0.11026 0.12302 0.12820 0.13028 0.14051 0.15310 0.15411 0.15936 0.17208 0.17610 0.18047 0.18500 0.18841 0.18942 0.19645 0.20308 0.20656 0.21199 0.22207 0.22713 0.23912 0.24602 0.25318 0.25630 0.27437 0.27738 0.28598 0.29060 0.29925 0.31563 0.33033 0.34454 0.35684 0.36593 0.37345 0.39573 0.41316 0.42121 0.44127 0.45814 0.47182 0.49453 0.50099 0.50642 0.52697 0.53445 0.55977 0.59178 0.60804 0.70716 0.79997 0.85544 0.86060 0.87385 0.87723 0.92866 0.93612 0.94343 0.99192 1.02630 1.03465 1.03738 1.04494 1.06516 1.07912 1.09630 1.09794 1.11078 1.11560 1.14548 1.15410 1.16119 1.17605 1.18424 1.20946 1.22219 1.32803 1.39932 1.42489 1.71954 4.99650 5.02558 5.08782 5.62888 22.48175 22.57749 22.59648 22.60546 22.61823 22.64774 22.67351 22.67820 41.54897 142.98406 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 Si 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 1.258735 -0.278574 -0.811078 -0.407658 0.098803 -0.654591 -1.019019 -1.027932 -0.392005 -0.701440 0.236909 0.221801 0.200864 0.212360 0.156483 0.198510 0.233940 0.233436 0.251107 0.230255 0.233035 0.235894 0.237943 0.209943 0.186866 0.246296 0.198716 0.210400 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Si O C C C C C C C C 1.258735 -0.278574 -0.352368 0.005566 0.255287 -0.222142 -0.304221 -0.321059 0.004803 -0.046027 0.00000 -3.64549576e-01 3.35719228e-01 -4.19815678e-01 1.33380056e+02 3.60913518e+00 1.03902557e+02 7.99950786e-01 7.46038499e-01 1.00737204e+02 -16.7205 -8.7413 0.0019 0.0019 0.0025 13.7156 46.7797 84.5807 110.7526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.5800 84.5747 110.6804 121.7900 129.9996 134.6879 159.2331 183.0814 200.2876 221.1494 235.2947 271.2951 305.0639 366.1190 407.3016 450.2270 514.9272 569.3968 658.2018 684.7480 700.9268 715.4324 727.9186 770.1902 803.3889 823.1612 852.8333 894.2439 903.0895 923.2524 931.3903 967.6873 994.3839 1041.8777 1058.3971 1080.9359 1121.8813 1159.3107 1178.2581 1206.8601 1256.8450 1263.1286 1272.5584 1279.5125 1291.9372 1302.0867 1331.0372 1337.2035 1353.7174 1383.6644 1426.6468 1434.3339 1444.9417 1446.5728 1449.1656 1454.3761 1456.5037 1459.8091 1471.3759 1488.2566 2894.0964 2921.0475 2961.4871 2971.1103 2977.6336 2977.7233 2980.2847 2982.8504 3020.2163 3034.4597 3039.6465 3052.4613 3069.5122 3078.4084 3080.8907 3082.5547 3087.9454 3095.0352 3.0020 1.9955 1.1937 1.0789 2.1350 2.7215 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