Gaussian 09 GINC-KIMIK2028 CBGUSER 000260882 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 128.15980000000002 0 1 AuxInfo=1/0/N:9,7,8,6,3,5,4,2,1/E:(2,3)/rA:25SiOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s2;s2s4;s1;s1;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21523.inp" -scrdir="/scratch/" chk=000260882.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 000260882 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 28 16 12 12 12 12 12 12 12 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 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 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 (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 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 3 5 7 8 5 6 4 10 11 6 9 12 13 14 15 16 17 18 19 20 21 22 23 24 25 1.8801 1.9115 1.8632 1.866 1.4557 1.442 1.5403 1.1096 1.1115 1.546 1.5362 1.1215 1.1097 1.1101 1.1019 1.1059 1.0999 1.1031 1.0995 1.1007 1.101 1.0998 1.095 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 7 5 1 1 1 4 4 10 3 3 3 6 6 9 1 1 1 2 2 13 2 2 2 4 4 15 1 1 1 17 17 18 1 1 1 20 20 21 4 4 4 23 23 24 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 5 7 8 7 8 8 6 4 10 11 10 11 11 6 9 12 9 12 12 2 13 14 13 14 14 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 103.8202 111.8003 111.7153 110.3891 108.8359 110.0875 114.828 110.5118 110.7666 109.2365 110.2431 110.4459 105.524 112.0656 110.3985 109.2455 109.1693 107.511 108.3401 116.7809 111.3679 112.2207 106.7731 100.9685 107.9313 111.9485 109.7203 100.8787 112.4076 111.7068 109.5848 111.8834 109.8317 111.8695 107.6151 107.6545 107.8029 111.2008 110.7649 111.8256 107.4654 107.7162 107.6764 111.5403 111.7957 111.054 107.7078 107.2676 107.2437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 6 6 6 5 5 5 1 1 1 10 10 10 11 11 11 3 3 3 9 9 9 12 12 12 3 3 3 6 6 6 12 12 12 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 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 10 11 4 10 11 4 10 11 2 13 14 2 13 14 2 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 13 14 4 15 16 6 9 12 6 9 12 6 9 12 2 15 16 2 15 16 2 15 16 23 24 25 23 24 25 23 24 25 -32.8691 -155.346 88.8377 86.1309 -36.346 -152.1623 -149.9889 87.5342 -28.282 28.1628 -94.8337 144.038 -91.8001 145.2033 24.0751 147.2737 24.2771 -96.8511 -178.0749 -58.6332 61.0353 -63.0422 56.3995 176.068 57.1347 176.5764 -63.7552 176.5008 -64.0695 56.0404 62.4511 -178.1191 -58.0092 -58.66 60.7697 -179.1203 -45.9411 79.3966 -167.9004 67.9622 -57.5612 -173.1234 55.9996 177.9211 -63.0396 178.7823 -59.2962 59.7431 -64.9909 56.9306 175.9699 -75.0812 48.9517 172.6204 162.2971 -73.6701 49.9987 44.9747 169.0075 -67.3237 176.4559 -62.8788 56.8589 -59.9294 60.7358 -179.5265 56.868 177.5332 -62.7291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4095 NPrTT= 19542 LenC2= 3994 LenP2D= 13512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.98D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00215 0.00287 0.00437 0.00932 0.01187 0.02450 0.02923 0.03573 0.04133 0.04707 0.04871 0.05099 0.05186 0.05400 0.05527 0.05798 0.05902 0.06007 0.06039 0.06101 0.06145 0.06249 0.07643 0.08377 0.08380 0.09702 0.10771 0.11356 0.12209 0.12714 0.14602 0.15440 0.15561 0.15949 0.15990 0.16002 0.16004 0.16009 0.16021 0.16106 0.16413 0.17173 0.18990 0.19576 0.21125 0.21291 0.21660 0.27106 0.28010 0.29842 0.31481 0.32443 0.32605 0.32644 0.32740 0.33134 0.33328 0.33551 0.33594 0.33633 0.33689 0.33713 0.33962 0.34215 0.34248 0.34982 0.35846 0.38630 RFO step: Lambda=-1.61923464D-08. 1 2 0.00037593 0.00000012 0.00000016 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.63397 3.65222 3.61423 3.61900 2.81006 2.78111 2.94354 2.09454 2.10027 2.92902 2.92375 2.09754 2.10632 2.08718 2.10852 2.08741 2.08957 2.08870 2.08956 2.08971 2.09022 2.08971 2.09129 2.09297 2.08904 1.77038 1.93908 1.94783 1.91319 1.94630 1.94057 1.97429 1.95206 1.93571 1.89594 1.91881 1.90181 1.85659 1.95096 1.94252 1.89527 1.91467 1.86354 1.89425 1.91985 1.93922 1.97488 1.91457 1.82958 1.88205 1.99453 1.91874 1.81716 1.91273 1.92052 1.89631 1.93938 1.92392 1.94529 1.88225 1.88245 1.88843 1.94284 1.93517 1.93982 1.87880 1.88401 1.88059 1.94938 1.93403 1.93124 1.88492 1.88423 1.87753 -0.74273 -2.89165 1.35704 1.28948 -0.85944 -2.89393 -2.81707 1.31719 -0.71730 0.80006 -1.32342 2.83965 -1.25103 2.90868 0.78856 2.87549 0.75202 -1.36810 3.08340 -1.11407 0.98323 -1.25734 0.82837 2.92567 0.90268 2.98840 -1.19749 3.09795 -1.09416 0.99716 1.13162 -3.06050 -0.96917 -1.00944 1.08164 -3.11023 -1.08464 1.05346 3.07014 1.26957 -0.88945 -2.91805 0.92139 3.06911 -1.12997 3.07985 -1.05561 1.02849 -1.17495 0.97278 3.05687 -1.15721 1.00504 3.08922 2.96252 -1.15841 0.92576 0.91312 3.07537 -1.12364 3.07746 -1.10331 0.97782 -1.03735 1.06506 -3.13699 0.99276 3.09517 -1.10688 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 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 0.00004 -0.00003 -0.00001 -0.00006 0.00017 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00024 -0.00014 0.00024 0.00001 0.00013 0.00000 0.00013 -0.00013 -0.00006 0.00015 -0.00013 0.00003 -0.00012 -0.00001 0.00008 0.00003 0.00002 0.00000 -0.00001 -0.00013 0.00024 -0.00005 -0.00012 0.00008 0.00002 -0.00003 -0.00006 -0.00001 0.00009 -0.00002 0.00030 -0.00013 -0.00005 -0.00005 0.00001 -0.00008 0.00007 -0.00002 0.00007 -0.00006 -0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00017 -0.00010 0.00019 0.00000 0.00007 0.00008 -0.00012 -0.00004 -0.00012 0.00004 -0.00013 0.00007 0.00023 0.00006 -0.00028 -0.00012 -0.00029 -0.00034 -0.00029 -0.00052 -0.00035 -0.00031 -0.00053 -0.00007 -0.00003 -0.00025 -0.00006 -0.00011 -0.00011 0.00003 -0.00002 -0.00002 -0.00039 -0.00043 -0.00043 0.00004 -0.00017 -0.00017 0.00009 0.00011 0.00018 -0.00001 -0.00007 -0.00002 0.00002 -0.00003 0.00001 0.00006 0.00001 0.00006 -0.00004 -0.00007 -0.00004 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00020 0.00019 0.00018 0.00005 0.00005 0.00003 0.00010 0.00009 0.00008 0.00002 -0.00002 0.00001 0.00006 -0.00007 -0.00002 -0.00006 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00008 -0.00013 0.00016 -0.00001 0.00007 0.00002 -0.00003 -0.00001 0.00003 -0.00004 0.00007 -0.00001 -0.00003 0.00003 -0.00004 0.00000 0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00009 0.00000 -0.00003 -0.00007 0.00001 0.00006 -0.00002 -0.00016 0.00005 0.00006 0.00002 0.00007 -0.00007 -0.00010 0.00003 0.00004 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00009 0.00000 0.00000 0.00006 0.00014 0.00014 -0.00001 0.00008 0.00008 0.00003 0.00005 0.00006 0.00007 0.00008 0.00010 -0.00013 -0.00012 -0.00010 -0.00021 -0.00012 -0.00021 -0.00018 -0.00009 -0.00019 -0.00004 0.00006 -0.00004 -0.00034 -0.00030 -0.00037 -0.00023 -0.00019 -0.00027 -0.00049 -0.00044 -0.00052 0.00002 -0.00002 0.00001 -0.00002 -0.00005 -0.00011 0.00009 0.00009 0.00012 0.00002 0.00002 0.00005 0.00002 0.00002 0.00005 -0.00004 0.00006 0.00001 -0.00006 0.00003 -0.00002 -0.00010 0.00000 -0.00005 -0.00010 -0.00010 -0.00009 -0.00012 -0.00011 -0.00010 -0.00009 -0.00008 -0.00007 0.00007 -0.00005 0.00000 0.00000 0.00011 -0.00001 -0.00007 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00033 -0.00026 0.00041 0.00000 0.00020 0.00002 0.00010 -0.00014 -0.00003 0.00011 -0.00006 0.00002 -0.00015 0.00003 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00017 0.00023 -0.00004 -0.00009 0.00009 0.00003 0.00006 -0.00006 -0.00004 0.00002 -0.00001 0.00036 -0.00014 -0.00021 0.00000 0.00006 -0.00007 0.00015 -0.00009 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00018 -0.00010 0.00025 0.00014 0.00021 0.00007 -0.00004 0.00004 -0.00009 0.00009 -0.00007 0.00013 0.00031 0.00015 -0.00041 -0.00024 -0.00039 -0.00055 -0.00041 -0.00073 -0.00054 -0.00040 -0.00072 -0.00011 0.00003 -0.00029 -0.00040 -0.00041 -0.00049 -0.00020 -0.00021 -0.00029 -0.00087 -0.00088 -0.00096 0.00006 -0.00019 -0.00015 0.00007 0.00006 0.00007 0.00008 0.00002 0.00010 0.00004 -0.00001 0.00006 0.00009 0.00003 0.00011 -0.00008 -0.00001 -0.00004 -0.00003 0.00004 0.00001 -0.00009 -0.00002 -0.00005 0.00009 0.00009 0.00009 -0.00006 -0.00006 -0.00006 0.00001 0.00001 0.00001 3.63404 3.65217 3.61423 3.61899 2.81017 2.78110 2.94348 2.09454 2.10029 2.92903 2.92375 2.09754 2.10630 2.08716 2.10854 2.08740 2.08955 2.08873 2.08957 2.08971 2.09024 2.08970 2.09129 2.09298 2.08904 1.77034 1.93876 1.94757 1.91360 1.94630 1.94077 1.97431 1.95215 1.93557 1.89592 1.91892 1.90175 1.85660 1.95081 1.94255 1.89531 1.91470 1.86357 1.89428 1.91983 1.93905 1.97511 1.91452 1.82950 1.88214 1.99456 1.91880 1.81710 1.91269 1.92054 1.89630 1.93974 1.92378 1.94507 1.88225 1.88252 1.88836 1.94299 1.93508 1.93978 1.87877 1.88402 1.88059 1.94937 1.93404 1.93123 1.88491 1.88424 1.87753 -0.74280 -2.89183 1.35693 1.28973 -0.85930 -2.89372 -2.81700 1.31716 -0.71726 0.79997 -1.32333 2.83958 -1.25090 2.90899 0.78871 2.87507 0.75178 -1.36850 3.08285 -1.11448 0.98250 -1.25788 0.82798 2.92495 0.90257 2.98843 -1.19779 3.09755 -1.09457 0.99667 1.13142 -3.06070 -0.96946 -1.01031 1.08076 -3.11118 -1.08458 1.05327 3.06998 1.26964 -0.88939 -2.91797 0.92146 3.06913 -1.12988 3.07989 -1.05562 1.02855 -1.17486 0.97281 3.05698 -1.15729 1.00503 3.08918 2.96249 -1.15837 0.92577 0.91303 3.07534 -1.12369 3.07755 -1.10322 0.97791 -1.03742 1.06500 -3.13706 0.99277 3.09518 -1.10688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001709 0.000376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.221892e-08 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 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 3 5 7 8 5 6 4 10 11 6 9 12 13 14 15 16 17 18 19 20 21 22 23 24 25 1.923 1.9327 1.9126 1.9151 1.487 1.4717 1.5577 1.1084 1.1114 1.55 1.5472 1.11 1.1146 1.1045 1.1158 1.1046 1.1058 1.1053 1.1057 1.1058 1.1061 1.1058 1.1067 1.1076 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 7 5 1 1 1 4 4 10 3 3 3 6 6 9 1 1 1 2 2 13 2 2 2 4 4 15 1 1 1 17 17 18 1 1 1 20 20 21 4 4 4 23 23 24 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 5 7 8 7 8 8 6 4 10 11 10 11 11 6 9 12 9 12 12 2 13 14 13 14 14 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 101.4352 111.1011 111.6024 109.6178 111.5147 111.1866 113.1187 111.8446 110.908 108.6296 109.9397 108.9658 106.3747 111.7815 111.2982 108.5908 109.7026 106.7727 108.5328 109.999 111.1089 113.152 109.6965 104.8274 107.8335 114.278 109.9357 104.1154 109.5914 110.0379 108.6503 111.1185 110.2326 111.4567 107.8448 107.8566 108.1991 111.3165 110.8771 111.1432 107.6475 107.9459 107.7499 111.6911 110.8117 110.6519 107.9977 107.9586 107.5747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 6 6 6 5 5 5 1 1 1 10 10 10 11 11 11 3 3 3 9 9 9 12 12 12 3 3 3 6 6 6 12 12 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 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 4 10 11 4 10 11 4 10 11 2 13 14 2 13 14 2 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 13 14 4 15 16 6 9 12 6 9 12 6 9 12 2 15 16 2 15 16 2 15 16 23 24 25 23 24 25 23 24 -42.5554 -165.6796 77.7524 73.882 -49.2422 -165.8102 -161.4062 75.4697 -41.0983 45.8398 -75.8262 162.6999 -71.6789 166.6551 45.1811 164.7534 43.0873 -78.3866 176.666 -63.8314 56.3347 -72.0404 47.4623 167.6284 51.72 171.2226 -68.6112 177.4995 -62.6909 57.133 64.8369 -175.3535 -55.5295 -57.8364 61.9732 -178.2028 -62.1453 60.3586 175.9059 72.7413 -50.9617 -167.1917 52.7915 175.8472 -64.7428 176.4625 -60.4818 58.9283 -67.3198 55.7359 175.146 -66.3031 57.5847 176.9991 169.74 -66.3722 53.0422 52.3177 176.2055 -64.3801 176.3254 -63.2153 56.0249 -59.4359 61.0234 -179.7365 56.8808 177.3402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.15980000000002 AuxInfo=1/0/N:9,7,8,6,3,5,4,2,1/E:(2,3)/rA:25SiOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s2;s2s4;s1;s1;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877582 0.000000 1.880149 3.152506 0.000000 2.817241 2.477109 1.540265 0.000000 1.911548 1.455656 2.984294 3.050011 0.000000 3.171684 1.442021 2.559615 1.545995 2.441548 0.000000 1.863203 3.902280 3.099742 3.797418 3.099552 4.437799 0.000000 1.866048 4.326404 3.100534 4.369409 3.072368 4.568966 3.056456 0.000000 4.209457 3.781166 2.526227 1.536215 4.515593 2.511922 5.148662 5.558397 0.000000 2.499131 4.116213 1.109628 2.187788 3.934040 3.520536 3.157873 3.565461 2.770587 0.000000 2.479427 3.654392 1.111537 2.191815 3.431330 2.858770 3.992328 3.086614 2.755483 1.768333 0.000000 3.021563 2.603286 2.183812 1.121529 3.240475 2.165949 3.434002 4.798334 2.168417 2.521108 3.112542 0.000000 2.535970 2.069449 3.516288 3.696993 1.109678 2.828589 3.984144 3.062082 5.019883 4.546427 3.631562 4.125165 0.000000 2.547820 1.991539 3.893299 3.883691 1.110118 3.294464 3.116453 3.635339 5.385450 4.723836 4.466364 3.799946 1.795070 0.000000 3.394309 2.089486 2.764201 2.214283 2.689254 1.101906 4.973237 4.383506 2.900901 3.807356 2.624582 3.102728 2.645121 3.687023 0.000000 4.215327 1.975944 3.524438 2.208568 3.300012 1.105888 5.300331 5.666388 2.700623 4.370971 3.827455 2.570550 3.666615 3.966239 1.803920 0.000000 2.491750 4.345025 4.059493 4.730650 3.351492 5.137361 1.099862 3.265485 6.151680 4.212768 4.863323 4.360381 4.137179 3.050741 5.628925 5.983261 0.000000 2.466354 3.680279 3.294936 3.552468 3.264843 4.234162 1.103097 4.007945 4.863236 3.332978 4.336706 2.890883 4.306955 3.180053 4.980794 4.921335 1.777873 0.000000 2.491326 4.839017 3.345186 4.258095 4.066447 5.160073 1.099528 3.319714 5.416490 3.045069 4.179388 3.924482 4.880710 4.191163 5.647686 6.041601 1.775438 1.779732 0.000000 2.485811 4.712260 4.054941 5.195557 3.303110 5.233820 3.268109 1.100702 6.493624 4.531786 4.137143 5.502356 3.219128 3.562407 5.088869 6.294100 3.095675 4.263213 3.627946 0.000000 2.480117 5.202687 3.354494 4.805585 4.038931 5.288867 3.278876 1.100957 5.840213 3.488526 3.302809 5.209174 4.127994 4.592465 5.129496 6.390271 3.569070 4.295131 3.165703 1.775123 0.000000 2.493558 4.417451 3.305369 4.499942 3.274547 4.488700 4.021660 1.099837 5.548252 3.928063 2.937284 5.143617 2.925464 4.010575 4.042619 5.571303 4.281655 4.877032 4.330276 1.777064 1.776820 0.000000 5.004829 3.993709 3.490448 2.189600 5.005048 2.767993 5.826513 6.476159 1.095042 3.765659 3.785131 2.496972 5.535280 5.773262 3.298958 2.499696 6.790150 5.372705 6.179189 7.350589 6.836234 6.467387 0.000000 4.546883 4.178531 2.815678 2.192678 4.820482 2.778302 5.768603 5.604132 1.094907 3.168708 2.591408 3.098287 5.097755 5.806221 2.737648 3.016800 6.742763 5.646350 6.021256 6.591255 5.879780 5.387863 1.768417 0.000000 4.529975 4.621222 2.756709 2.183723 5.199706 3.478968 5.209961 5.832141 1.095317 2.542706 3.059991 2.528088 5.787747 6.027520 3.888984 3.731144 6.280449 4.921186 5.263313 6.807236 5.920131 5.932945 1.763772 1.763393 0.000000 1.8913204 0.9832098 0.8403243 -9.87727 -9.87316 -9.86633 -9.86505 -5.04561 -3.45586 -3.45568 -3.45547 -0.92506 -0.72341 -0.65516 -0.62605 -0.61281 -0.60777 -0.55614 -0.50486 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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 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 -65.41998 -18.74423 -9.92762 -9.90823 -9.90194 -9.87727 -9.87316 -9.86633 -9.86505 -5.04561 -3.45586 -3.45568 -3.45547 -0.92506 -0.72341 -0.65516 -0.62605 -0.61281 -0.60777 -0.55614 -0.50486 -0.44190 -0.42298 -0.40507 -0.38243 -0.37467 -0.36630 -0.35546 -0.35077 -0.34841 -0.34134 -0.33238 -0.32018 -0.31557 -0.29385 -0.28424 -0.26437 -0.24524 -0.23057 -0.17886 0.04014 0.06751 0.06970 0.07610 0.08291 0.10862 0.11571 0.12714 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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 H 1S 2S 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 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 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 H 1S|2S|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 0.74952 1.22058 0.89583 1.08523 0.80145 0.25849 1.97643 1.97550 1.97613 0.00925 0.00983 0.00965 0.45918 0.44522 0.44950 0.11567 0.13674 0.11858 1.13235 0.85941 0.94533 0.88379 0.94981 1.17787 1.29901 0.14510 0.38609 0.44905 1.17420 0.81426 0.69759 0.80337 0.91445 0.90168 0.89681 0.17613 0.23845 0.23370 1.17434 0.81418 0.72450 0.53321 0.85093 0.86320 0.89559 0.02931 0.00944 0.13136 1.17432 0.81419 0.71893 0.79199 0.71671 0.98414 0.93260 0.07432 0.25161 0.21254 1.17443 0.81414 0.74711 0.60782 0.83906 0.83708 0.91255 0.11388 0.10276 0.16378 1.17412 0.81440 0.70522 0.81833 0.91502 0.90934 0.95194 0.23793 0.23261 0.27246 1.17413 0.81441 0.70467 0.82434 0.93440 0.91030 0.93028 0.25967 0.23933 0.25398 1.17424 0.81427 0.72575 0.69247 0.88787 0.90933 0.92103 0.17100 0.21111 0.22653 0.50694 0.25474 0.50531 0.27276 0.50952 0.27453 0.51198 0.28463 0.51000 0.25333 0.51834 0.30546 0.51662 0.26809 0.50487 0.25658 0.50324 0.25355 0.50505 0.25870 0.50457 0.25631 0.50450 0.25612 0.50514 0.25813 0.51568 0.26339 0.51461 0.27507 0.51479 0.26573 0.5303 1.7501 0.5009 1.8960 -62.6127 -69.2926 -64.2328 -2.0681 -0.6977 -1.1500 2.7667 -3.9133 1.1466 -2.0681 -0.6977 -1.1500 -32.5838 -1.2147 -0.2250 -1.2461 -11.9942 -4.0691 -13.9503 -6.5981 -2.6373 0.6650 -1313.9369 -582.1324 -369.1918 5.8289 3.9756 -7.5320 7.4851 13.3582 14.2866 -307.8920 -293.7545 -153.6992 3.1643 -0.1115 -5.2024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.15980000000002 AuxInfo=1/0/N:9,7,8,6,3,5,4,2,1/E:(2,3)/rA:25SiOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s2;s2s4;s1;s1;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.812871 0.000000 1.923013 3.130806 0.000000 2.890223 2.538529 1.557657 0.000000 1.932673 1.487020 2.984440 3.157769 0.000000 3.203672 1.471701 2.573027 1.549973 2.468940 0.000000 1.912569 3.622530 3.162925 3.745033 3.142486 4.265895 0.000000 1.915091 4.451171 3.174469 4.519952 3.180816 4.805829 3.158001 0.000000 4.293551 3.864173 2.563352 1.547180 4.583165 2.532421 5.157836 5.703004 0.000000 2.539249 4.105438 1.108385 2.198268 3.969970 3.529164 3.299438 3.529835 2.814545 0.000000 2.509725 3.602344 1.111416 2.187884 3.306547 2.868772 4.091152 3.217499 2.762467 1.777171 0.000000 3.097054 2.704388 2.181908 1.109968 3.470820 2.151137 3.334407 4.900943 2.171978 2.510545 3.095247 0.000000 2.555232 2.137953 3.323723 3.597322 1.114614 2.735778 4.102456 3.281689 4.818990 4.378763 3.267907 4.177180 0.000000 2.575589 2.066816 3.973853 4.119443 1.104488 3.371314 3.279052 3.591316 5.588106 4.876356 4.367057 4.237737 1.793404 0.000000 3.498877 2.128536 2.797786 2.192527 2.664144 1.115781 4.929709 4.751369 2.825042 3.826632 2.643288 3.082405 2.454301 3.644486 0.000000 4.230422 2.044254 3.528370 2.189944 3.358645 1.104608 5.050574 5.895629 2.717322 4.365294 3.844073 2.511880 3.634001 4.095286 1.803722 0.000000 2.530722 4.152039 4.122769 4.739637 3.461336 5.046189 1.105754 3.314965 6.201044 4.319431 4.948300 4.353299 4.393983 3.257295 5.655870 5.824537 0.000000 2.518282 3.264664 3.402362 3.501140 3.240714 3.943025 1.105294 4.104426 4.901208 3.603450 4.432756 2.832838 4.312966 3.341481 4.799824 4.529007 1.787014 0.000000 2.535309 4.533819 3.359623 4.095324 4.102435 4.936206 1.105747 3.458670 5.320247 3.119625 4.300434 3.636249 4.984774 4.347714 5.587878 5.713709 1.787514 1.791025 0.000000 2.535768 4.840703 4.133917 5.354175 3.445988 5.467542 3.366797 1.105826 6.645636 4.520908 4.253803 5.628996 3.581977 3.515010 5.454865 6.523345 3.148823 4.339056 3.777540 0.000000 2.529978 5.276317 3.416591 4.900260 4.136880 5.478294 3.393982 1.106099 5.942900 3.420489 3.485803 5.219269 4.306851 4.585050 5.472042 6.558743 3.615413 4.422343 3.331894 1.785477 0.000000 2.533411 4.645330 3.375076 4.700348 3.366670 4.833525 4.117244 1.105825 5.728635 3.861982 3.047241 5.298692 3.093722 3.901565 4.522763 5.933220 4.335541 4.965732 4.460694 1.788649 1.786642 0.000000 5.098432 4.117491 3.535894 2.210011 5.119383 2.793737 5.788887 6.648216 1.106665 3.815818 3.803373 2.512746 5.398285 6.044063 3.215578 2.517626 6.812504 5.341642 6.010912 7.532616 6.949504 6.697668 0.000000 4.606775 4.215469 2.847145 2.199570 4.777330 2.793745 5.794264 5.760119 1.107553 3.219021 2.591481 3.101005 4.755020 5.846211 2.630505 3.057363 6.791535 5.673957 5.997309 6.743675 6.033583 5.572889 1.791315 0.000000 4.617469 4.708557 2.786140 2.195970 5.291681 3.502580 5.282449 5.909031 1.105470 2.582483 3.057474 2.539070 5.598077 6.283808 3.828390 3.747624 6.374087 5.092064 5.212263 6.900759 5.944742 6.015792 1.789186 1.785534 0.000000 1.8604828 0.9549173 0.8237762 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 19542 LenC2= 3985 LenP2D= 13465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.61D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -640.092092429366 -640.196268667109 -0.104176237742 -640.407524199914 -0.211255532806 -640.407902350732 -0.000378150817 -640.412145363422 -0.004243012690 -640.412250257196 -0.000104893775 -640.412256164578 -0.000005907382 -640.412226003033 0.000030161545 -640.412226167888 -0.000000164855 -640.412226175910 -0.000000008022 -640.412226196953 -0.000000021043 -640.412226197453 -0.000000000500 -640.412226197502 -0.000000000049 -640.412226197525 -0.000000000023 -640.412226197501 0.000000000024 -640.412226198 15 6.380586016496e+02 -2.664520232044e+03 8.069885480260e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08653028e-01 6.88539223e-01 1.97067671e-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 14 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000730013 -0.005602719 0.003737853 -0.002937450 -0.009698047 -0.011219363 -0.001229063 0.009966901 0.002136151 -0.010910629 0.002111514 -0.000025172 0.006996025 -0.016543811 -0.000054932 -0.006226517 -0.004060802 -0.012047042 0.001013347 0.000326369 -0.013872002 0.009190003 0.003207847 0.007749092 -0.001585327 0.000677116 -0.004308734 -0.000466036 -0.000580795 -0.000228498 -0.002034829 -0.001423727 -0.000516813 -0.000426771 -0.000830005 0.007288039 0.006005860 0.001282769 0.003523621 0.006329243 0.003329623 0.004616198 -0.001410975 0.005397882 0.007937854 -0.003974025 0.006832565 0.003070588 0.002852845 -0.002092295 -0.000503310 -0.000202979 -0.000321648 -0.002968384 0.001015284 0.003754584 -0.001154025 0.003322172 -0.001548304 0.000361069 0.001668333 0.003166426 0.000376100 -0.001119167 -0.000306093 0.003525770 -0.006209471 -0.004014507 -0.002368956 0.000111189 0.000616313 0.008036962 0.000958950 0.006352844 -0.003092069 0.016543811 0.005164678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -640.420692207604 -640.420697816255 -0.000005608650 -640.420697706424 0.000000109831 -640.420697852224 -0.000000145800 -640.420697853880 -0.000000001656 -640.420697853982 -0.000000000102 -640.420697853987 -0.000000000005 -640.420697854 7 6.375797014647e+02 -2.650561461513e+03 8.002897439769e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 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 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 -65.428202 -18.751709 -9.931341 -9.914599 -9.902900 -9.883345 -9.876053 -9.872629 -9.867209 -5.050450 -3.460902 -3.460698 -3.460530 -0.913203 -0.719570 -0.646609 -0.619924 -0.608620 -0.604172 -0.560859 -0.502789 -0.435592 -0.421370 -0.405153 -0.378852 -0.371264 -0.359410 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0.46775 -0.88701 0.54452 -0.72294 0.08851 0.14763 0.01715 0.27234 -0.20478 -0.31412 0.54332 -0.26770 -0.26632 0.53285 -0.72711 -0.21392 -0.00997 0.59711 0.58842 -0.11054 0.49561 -0.95328 0.55087 0.24804 0.64138 -0.40507 -0.79942 0.75542 0.90110 1.04237 0.41865 -0.64431 0.55292 -0.92090 0.47998 0.55933 0.52414 0.43515 -0.07841 -0.29957 -0.10745 0.05431 -0.03976 0.03073 -0.07338 -0.09223 0.00703 0.00818 0.02359 -0.06291 0.10654 0.04650 -0.02547 -0.01417 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 H 1S 2S 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 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 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 H 1S|2S|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 0.74954 1.22057 0.89617 1.08510 0.80016 0.30606 1.97509 1.97484 1.97503 0.01001 0.01030 0.01019 0.44562 0.43647 0.44103 0.13005 0.14416 0.13025 1.13243 0.85936 0.94886 0.90281 0.95047 1.20530 1.23901 0.16847 0.41659 0.42643 1.17425 0.81428 0.69805 0.79988 0.89844 0.90002 0.88994 0.18240 0.25396 0.21037 1.17436 0.81416 0.72507 0.53618 0.84498 0.85272 0.90430 0.02854 0.00387 0.15362 1.17437 0.81420 0.71887 0.78850 0.74704 0.97536 0.88731 0.10179 0.25184 0.18450 1.17446 0.81414 0.74457 0.61697 0.81007 0.84403 0.91754 0.09727 0.09569 0.17756 1.17417 0.81444 0.70332 0.82881 0.91032 0.90511 0.93472 0.23825 0.22654 0.28239 1.17417 0.81444 0.70260 0.83441 0.92305 0.90744 0.91717 0.26303 0.23876 0.25081 1.17427 0.81430 0.72406 0.70333 0.88090 0.90495 0.91330 0.16610 0.21339 0.21944 0.50785 0.25903 0.50576 0.27935 0.51440 0.26670 0.50882 0.29285 0.51143 0.25201 0.51238 0.32153 0.51687 0.26865 0.50335 0.26268 0.50186 0.24706 0.50307 0.26682 0.50276 0.26105 0.50255 0.25933 0.50314 0.26372 0.51074 0.27395 0.50958 0.28552 0.51030 0.27111 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 Si O C C C C C C C H H H H H H H H H H H H H H H H 1.259365 -0.249720 -0.821592 -0.037792 -0.643790 -0.292277 -1.018071 -1.025874 -0.714032 0.233116 0.214884 0.218905 0.198325 0.236561 0.166090 0.214475 0.233973 0.251082 0.230115 0.236190 0.238118 0.233143 0.215318 0.204903 0.218587 0.00000 1.29242639e-01 6.29510630e-01 3.45969549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3285 1.6001 0.8794 1.8551 -61.9361 -68.9950 -64.7686 -1.8753 -0.2525 -2.1533 3.2972 -3.7618 0.4646 -1.8753 -0.2525 -2.1533 -36.2000 -1.6766 2.5494 -3.2737 -13.2494 -4.3916 -15.0162 -6.0650 -0.4093 0.1903 -1352.0945 -581.3174 -377.7659 5.3547 -8.3810 -5.1447 -13.3327 -1.5379 -2.2819 -314.5489 -300.3762 -159.0988 -1.8113 -4.3862 -1.7843 0 -640.4206979 6.94E-9 9.234E-6 2.4513565,-2.7967771,0.3454206,-1.3942458,-0.1877161,-1.6009127 C01 [X(C7H16O1Si1)] 0.1292426 0.6295106 0.3459695 @ 0.000011968 -0.000033118 -0.000019712 -0.000010840 0.000003050 -0.000000159 -0.000017423 0.000001833 -0.000002265 0.000002440 0.000012760 0.000002399 0.000003901 -0.000003664 0.000004277 0.000022123 -0.000014473 -0.000004710 0.000015750 0.000017448 -0.000013549 0.000006212 -0.000002944 0.000016026 -0.000006262 -0.000002502 0.000007280 0.000004695 -0.000001489 0.000009002 0.000001030 -0.000008932 0.000007190 -0.000001581 0.000005018 0.000001896 0.000003403 0.000004924 -0.000009436 -0.000004610 0.000000995 -0.000014629 -0.000000526 0.000000213 0.000004896 0.000006161 -0.000001960 -0.000001567 -0.000008693 0.000012795 -0.000012498 -0.000010665 0.000008325 -0.000000957 -0.000014809 0.000010961 0.000009621 0.000001362 0.000000116 0.000000730 0.000000780 -0.000001506 -0.000009763 -0.000003821 0.000000186 -0.000006116 0.000000712 -0.000001310 0.000008679 0.000000165 -0.000005217 0.000010919 -0.000001470 -0.000001510 0.000012445 128.15980000000002 AuxInfo=1/0/N:9,7,8,6,3,5,4,2,1/E:(2,3)/rA:25SiOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s2;s2s4;s1;s1;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000260882 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H16OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.15980000000002 0 1 AuxInfo=1/0/N:9,7,8,6,3,5,4,2,1/E:(2,3)/rA:25SiOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s2;s2s4;s1;s1;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22206.inp" -scrdir="/scratch/" chk=000260882-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 000260882 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 28 16 12 12 12 12 12 12 12 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 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 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 (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| 0.000194 0.000036 0.016332 0.003445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.896458e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.2713373521 130 292 130 40 40 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 25 25 25 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 0 128.15980000000002 AuxInfo=1/0/N:9,7,8,6,3,5,4,2,1/E:(2,3)/rA:25SiOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s2;s2s4;s1;s1;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.812871 0.000000 1.923013 3.130806 0.000000 2.890223 2.538529 1.557657 0.000000 1.932673 1.487020 2.984439 3.157769 0.000000 3.203671 1.471701 2.573027 1.549972 2.468939 0.000000 1.912569 3.622530 3.162925 3.745034 3.142486 4.265895 0.000000 1.915091 4.451171 3.174469 4.519952 3.180816 4.805829 3.158001 0.000000 4.293551 3.864173 2.563352 1.547180 4.583164 2.532420 5.157836 5.703004 0.000000 2.539249 4.105438 1.108386 2.198269 3.969971 3.529165 3.299438 3.529836 2.814545 0.000000 2.509725 3.602344 1.111416 2.187883 3.306547 2.868771 4.091153 3.217500 2.762466 1.777172 0.000000 3.097054 2.704387 2.181908 1.109968 3.470819 2.151137 3.334407 4.900943 2.171978 2.510545 3.095246 0.000000 2.555231 2.137954 3.323722 3.597321 1.114614 2.735778 4.102456 3.281688 4.818990 4.378763 3.267907 4.177179 0.000000 2.575589 2.066816 3.973852 4.119442 1.104488 3.371313 3.279052 3.591316 5.588105 4.876356 4.367057 4.237737 1.793404 0.000000 3.498878 2.128537 2.797785 2.192527 2.664143 1.115781 4.929709 4.751369 2.825042 3.826632 2.643288 3.082405 2.454301 3.644486 0.000000 4.230422 2.044254 3.528370 2.189943 3.358645 1.104608 5.050574 5.895629 2.717322 4.365294 3.844072 2.511880 3.634001 4.095286 1.803722 0.000000 2.530722 4.152039 4.122769 4.739637 3.461336 5.046189 1.105755 3.314965 6.201044 4.319432 4.948300 4.353299 4.393983 3.257294 5.655871 5.824537 0.000000 2.518281 3.264663 3.402362 3.501139 3.240713 3.943025 1.105295 4.104426 4.901207 3.603450 4.432757 2.832837 4.312966 3.341480 4.799824 4.529006 1.787015 0.000000 2.535308 4.533818 3.359623 4.095324 4.102435 4.936205 1.105746 3.458670 5.320246 3.119625 4.300434 3.636248 4.984774 4.347713 5.587878 5.713708 1.787514 1.791025 0.000000 2.535768 4.840703 4.133917 5.354175 3.445989 5.467542 3.366796 1.105826 6.645636 4.520908 4.253803 5.628995 3.581976 3.515011 5.454865 6.523345 3.148823 4.339057 3.777540 0.000000 2.529978 5.276317 3.416591 4.900260 4.136881 5.478293 3.393981 1.106099 5.942900 3.420489 3.485804 5.219268 4.306851 4.585050 5.472042 6.558742 3.615413 4.422343 3.331893 1.785477 0.000000 2.533411 4.645330 3.375075 4.700347 3.366670 4.833525 4.117243 1.105825 5.728634 3.861982 3.047241 5.298691 3.093722 3.901565 4.522763 5.933219 4.335541 4.965731 4.460693 1.788649 1.786642 0.000000 5.098432 4.117491 3.535894 2.210011 5.119383 2.793737 5.788887 6.648216 1.106666 3.815818 3.803373 2.512746 5.398285 6.044063 3.215578 2.517625 6.812504 5.341641 6.010912 7.532616 6.949503 6.697668 0.000000 4.606776 4.215470 2.847146 2.199570 4.777330 2.793745 5.794265 5.760119 1.107552 3.219022 2.591481 3.101005 4.755020 5.846211 2.630505 3.057363 6.791536 5.673956 5.997309 6.743676 6.033584 5.572889 1.791314 0.000000 4.617469 4.708557 2.786141 2.195970 5.291681 3.502580 5.282449 5.909031 1.105471 2.582482 3.057473 2.539070 5.598077 6.283808 3.828390 3.747624 6.374087 5.092064 5.212263 6.900759 5.944742 6.015792 1.789186 1.785534 0.000000 C7H16OSi 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 0 128.15980000000002 AuxInfo=1/0/N:9,7,8,6,3,5,4,2,1/E:(2,3)/rA:25SiOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s2;s2s4;s1;s1;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8604829 0.9549174 0.8237762 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= 4095 NPrTT= 19542 LenC2= 3985 LenP2D= 13465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.61D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -640.114964967576 -640.212087398474 -0.097122430898 -640.415928588725 -0.203841190251 -640.415340174178 0.000588414546 -640.420413281028 -0.005073106849 -640.420559929288 -0.000146648260 -640.420565837966 -0.000005908678 -640.420688635869 -0.000122797903 -640.420688864164 -0.000000228295 -640.420688880009 -0.000000015845 -640.420688917209 -0.000000037201 -640.420688918779 -0.000000001570 -640.420688918923 -0.000000000143 -640.420688918940 -0.000000000018 -640.420688918928 0.000000000013 -640.420688919 15 6.375797719412e+02 -2.650561624800e+03 8.002898265883e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388149. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.62D-15 1.28D-09 XBig12= 1.05D+02 2.87D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.62D-15 1.28D-09 XBig12= 7.80D+00 4.47D-01. 75 vectors produced by pass 2 Test12= 4.62D-15 1.28D-09 XBig12= 1.54D-02 1.76D-02. 75 vectors produced by pass 3 Test12= 4.62D-15 1.28D-09 XBig12= 3.24D-06 1.88D-04. 31 vectors produced by pass 4 Test12= 4.62D-15 1.28D-09 XBig12= 8.36D-11 1.07D-06. 3 vectors produced by pass 5 Test12= 4.62D-15 1.28D-09 XBig12= 4.24D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 334 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.165 0.401 94.019 -1.070 -0.037 92.401 169.591 -0.972 153.341 -2.330 2.904 154.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT774.800S 2018-02-16T20:58:35.000+01:00 -65.42820 -18.75170 -9.93134 -9.91460 -9.90290 -9.88334 -9.87605 -9.87263 -9.86721 -5.05045 -3.46090 -3.46070 -3.46053 -0.91320 -0.71957 -0.64661 -0.61992 -0.60862 -0.60417 -0.56086 -0.50279 -0.43559 -0.42137 -0.40515 -0.37885 -0.37126 -0.35941 -0.35423 -0.34994 -0.34471 -0.33768 -0.33213 -0.32102 -0.31167 -0.29256 -0.28094 -0.26163 -0.24608 -0.23927 -0.18012 0.03603 0.06398 0.06775 0.07402 0.07699 0.10564 0.11046 0.12210 0.13187 0.14169 0.14293 0.15153 0.16239 0.17025 0.17223 0.17824 0.18404 0.18899 0.19817 0.19938 0.20393 0.21457 0.21839 0.22459 0.24168 0.25409 0.26649 0.27078 0.27475 0.29105 0.29561 0.30840 0.32144 0.32422 0.35535 0.36448 0.38208 0.39905 0.41112 0.41368 0.42797 0.45420 0.48310 0.48707 0.51747 0.52911 0.54825 0.55441 0.57602 0.70428 0.78480 0.85419 0.86183 0.87847 0.89888 0.93464 0.95373 0.96730 0.98686 1.02589 1.03231 1.04679 1.06317 1.08064 1.09043 1.09555 1.10739 1.12151 1.14721 1.15874 1.17555 1.19251 1.19665 1.23884 1.35858 1.42565 1.69386 4.99716 5.02463 5.08403 5.62908 22.48562 22.56834 22.59599 22.61588 22.63224 22.64696 22.67457 41.53331 142.98497 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 Si O C C C C C C C H H H H H H H H H H H H H H H H 1.259597 -0.249722 -0.821728 -0.037676 -0.643845 -0.292354 -1.018136 -1.025903 -0.714038 0.233119 0.214893 0.218871 0.198321 0.236560 0.166107 0.214480 0.233975 0.251078 0.230114 0.236205 0.238128 0.233150 0.215315 0.204902 0.218585 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Si O C C C C C C C 1.259597 -0.249722 -0.373715 0.181195 -0.208965 0.088233 -0.302969 -0.318419 -0.075236 0.00000 1.26464502e-01 -6.41802236e-01 -3.23785528e-01 1.18165040e+02 4.01080715e-01 9.40187622e+01 -1.07030232e+00 -3.71646657e-02 9.24010273e+01 -13.2531 0.0023 0.0025 0.0032 10.1708 11.7099 72.3716 89.1849 116.2289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.2697 89.1716 116.2206 126.4770 167.3071 176.6471 189.0190 202.0758 224.3111 289.9159 298.7103 334.4908 348.1038 405.1093 490.6181 600.5255 673.8698 700.9020 710.1794 717.1263 766.9922 812.9334 822.6690 851.0523 857.0311 899.8776 908.8803 933.8407 947.6305 1020.2643 1033.8722 1064.8530 1142.4125 1157.2644 1208.4569 1216.6508 1265.2337 1273.5102 1290.9115 1294.0278 1300.8084 1333.9958 1353.2696 1384.4715 1422.7211 1429.9339 1445.4519 1447.3587 1450.5291 1454.3760 1458.5867 1473.1049 1474.8291 2911.5514 2920.9093 2957.4933 2965.8885 2977.9841 2980.5159 2980.6225 3025.2386 3052.1097 3057.3767 3062.0493 3070.0446 3079.3261 3081.5506 3082.6833 3087.9588 2.3800 2.8266 1.0505 1.0725 2.4719 2.3918 2.3878 1.1055 2.2106 3.1319 2.5099 4.2927 3.6179 1.8155 3.6276 3.4092 2.8963 3.3523 2.6145 1.3892 1.4662 1.6448 2.2711 2.0400 2.0080 1.5157 1.7221 1.7150 1.6023 4.0825 1.4284 2.4346 2.2235 1.2922 1.3820 1.3048 1.2464 1.2101 1.2379 1.2644 1.1934 1.3530 1.2769 1.2041 1.0740 1.0883 1.0570 1.0588 1.0778 1.0492 1.0501 1.0448 1.0556 1.0679 1.0663 1.0605 1.0360 1.0345 1.0743 1.0407 1.0986 1.0952 1.0938 1.0986 1.0992 1.0981 1.0982 1.0981 1.0982 0.0073 0.0132 0.0084 0.0101 0.0408 0.0440 0.0503 0.0266 0.0655 0.1551 0.1319 0.2830 0.2583 0.1755 0.5145 0.7244 0.7749 0.9703 0.7769 0.4209 0.5082 0.6404 0.9056 0.8705 0.8690 0.7232 0.8381 0.8812 0.8478 2.5038 0.8996 1.6265 1.7098 1.0196 1.1891 1.1379 1.1755 1.1563 1.2154 1.2475 1.1898 1.4186 1.3777 1.3599 1.2808 1.3111 1.3012 1.3068 1.3361 1.3076 1.3163 1.3358 1.3528 5.3336 5.3598 5.4653 5.3694 5.4053 5.6230 5.4473 5.9240 6.0111 6.0242 6.0688 6.1042 6.1351 6.1442 6.1483 6.1697 0.5628 0.9639 0.0358 0.0646 1.3508 0.5112 0.8449 0.9320 3.6301 8.1757 1.4080 4.9386 1.4889 2.0967 5.6918 8.5836 1.2835 16.6017 5.9620 1.4532 20.2822 9.0149 3.1279 31.7309 42.2515 85.5445 74.3792 12.7509 6.6724 63.3173 28.8050 19.2274 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