Gaussian 09 GINC-KIMIK2029 CBGUSER 000140384 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.23469999999992 0 1 AuxInfo=1/0/N:5,6,15,16,13,14,11,12,9,10,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30SiOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17699.inp" -scrdir="/scratch/" chk=000140384.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140384 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 28 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 4 5 6 7 8 7 9 8 10 17 18 19 20 21 22 11 12 13 23 14 24 15 25 16 26 15 27 16 28 29 30 1.8581 1.8582 1.8612 1.8613 1.3747 1.3746 1.4002 1.409 1.4003 1.4089 1.0943 1.0944 1.0943 1.0942 1.0944 1.0944 1.4042 1.4041 1.3955 1.0887 1.3955 1.0886 1.3931 1.0879 1.393 1.0879 1.3891 1.0859 1.3891 1.086 1.0858 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 7 1 1 7 1 1 8 1 1 1 17 17 18 1 1 1 20 20 21 2 2 3 2 2 4 3 3 13 4 4 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 8 7 9 9 8 10 10 17 18 19 18 19 19 20 21 22 21 22 22 3 11 11 4 12 12 13 23 23 14 24 24 15 25 25 16 26 26 15 27 27 16 28 28 13 29 29 14 30 30 99.4856 111.3281 111.2883 111.3422 111.2904 111.5526 123.4363 121.7344 119.5862 118.6794 121.7303 119.5892 118.6804 110.9736 111.1383 110.9709 107.9068 107.8052 107.9007 110.9761 111.1362 110.9695 107.9115 107.7942 107.9081 126.7998 113.4185 119.7816 126.8014 113.4195 119.7791 121.1021 120.8175 118.0804 121.103 120.8202 118.0768 120.8855 120.1128 119.0017 120.887 120.1148 118.9982 119.8578 120.0121 120.1301 119.8509 120.0095 120.1396 119.6936 120.1159 120.1905 119.6996 120.1142 120.1863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 4 4 5 5 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 8 8 7 7 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 2 2 3 3 2 2 4 4 3 3 23 23 4 4 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 7 9 7 9 7 9 8 10 8 10 8 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 3 11 4 12 2 11 2 11 13 23 13 23 2 12 2 12 14 24 14 24 15 25 15 25 16 26 16 26 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 11 29 11 29 12 30 12 30 0.7455 -179.3332 -116.7287 63.1927 118.1449 -61.9337 -0.7763 179.3085 116.6873 -63.2279 -118.1741 61.9107 -65.0603 55.0227 175.0961 -175.0897 -55.0067 65.0667 59.9183 -179.9987 -59.9254 -175.0794 -54.9902 65.0902 -65.101 54.9882 175.0686 59.9199 -179.991 -59.9106 -1.0117 179.0884 0.9733 -179.1074 0.0129 179.9071 -179.9091 -0.0149 -179.9327 0.048 -0.009 179.9717 0.0562 -179.8584 179.9722 0.0576 179.8885 -0.0686 -0.0293 -179.9864 179.9519 -0.066 0.0442 -179.9737 -179.9702 0.0326 -0.0447 179.9581 0.0042 -179.9998 -179.977 0.0189 -0.0132 -179.9872 179.945 -0.029 -0.049 179.9864 179.9687 0.0041 0.0017 -179.9897 179.9989 0.0075 0.0246 179.9892 -179.9713 -0.0068 0.0271 -179.9815 -179.999 -0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7674 LenP2D= 25288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.85D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01280 0.01281 0.01440 0.01690 0.01753 0.01910 0.02026 0.02027 0.02036 0.02064 0.02064 0.02088 0.02091 0.02108 0.02108 0.02184 0.02184 0.02187 0.02187 0.02209 0.02210 0.05284 0.06015 0.06152 0.06180 0.06182 0.06819 0.06960 0.12274 0.14084 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16044 0.16361 0.19109 0.20188 0.21830 0.22000 0.22118 0.22142 0.22640 0.22688 0.22960 0.23874 0.24481 0.25000 0.25214 0.34309 0.34315 0.34320 0.34325 0.34327 0.34432 0.34966 0.34980 0.35056 0.35114 0.35284 0.35306 0.35324 0.35347 0.39523 0.41236 0.41292 0.41949 0.42031 0.44303 0.45407 0.45769 0.45909 0.46052 0.47054 0.47334 0.49660 0.49733 RFO step: Lambda=-3.37789803D-06. 1 2 3 0.00164415 0.00000213 0.00000000 0.00000192 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D79 D80 D81 D82 3.58920 3.58920 3.61424 3.61401 2.67342 2.67340 2.68545 2.68997 2.68546 2.68997 2.09013 2.08708 2.09012 2.09014 2.08706 2.09013 2.67743 2.67743 2.66523 2.07496 2.66523 2.07496 2.65860 2.06765 2.65860 2.06765 2.67799 2.06950 2.67798 2.06950 2.07070 2.07070 1.76369 1.94584 1.94657 1.94588 1.94660 1.91206 2.19666 2.11397 2.12956 2.03966 2.11397 2.12956 2.03966 1.93665 1.92913 1.93669 1.88864 1.88231 1.88865 1.93691 1.92909 1.93690 1.88870 1.88176 1.88870 2.18897 1.96733 2.12688 2.18898 1.96734 2.12687 2.13315 2.07513 2.07490 2.13315 2.07513 2.07490 2.08833 2.06997 2.12488 2.08834 2.06997 2.12488 2.08219 2.10040 2.10060 2.08219 2.10040 2.10060 2.09617 2.08736 2.09966 2.09617 2.08735 2.09967 0.01092 -3.13184 -2.05830 1.08212 2.08130 -1.06146 -0.01098 3.13189 2.05822 -1.08210 -2.08134 1.06153 -1.11698 0.97840 3.07380 -3.07369 -0.97832 1.11709 1.04623 -3.14158 -1.04618 -3.07439 -0.97880 1.11678 -1.11682 0.97876 3.07434 1.04602 -3.14158 -1.04600 -0.01301 3.12952 0.01294 -3.12958 -0.00100 3.13957 -3.14149 -0.00091 -3.13974 0.00168 0.00073 -3.14103 0.00113 -3.13945 3.14151 0.00093 3.13963 -0.00178 -0.00074 3.14103 3.14114 -0.00082 0.00045 -3.14151 -3.14115 0.00079 -0.00044 3.14150 -0.00008 3.14137 -3.14151 -0.00005 0.00007 -3.14138 3.14148 0.00003 0.00025 3.14154 -3.14097 0.00032 -0.00027 -3.14156 3.14096 -0.00032 -0.00042 3.14147 3.14131 0.00002 0.00045 -3.14145 -3.14128 0.00001 -0.00037 -0.00037 -0.00009 -0.00010 0.00027 0.00027 -0.00023 0.00007 -0.00023 0.00007 -0.00012 -0.00014 -0.00012 -0.00012 -0.00014 -0.00012 0.00008 0.00008 -0.00016 -0.00006 -0.00016 -0.00006 -0.00013 0.00001 -0.00013 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00009 -0.00009 -0.00002 0.00006 0.00006 0.00006 0.00006 -0.00020 -0.00046 0.00010 -0.00012 0.00003 0.00010 -0.00012 0.00003 -0.00013 0.00015 -0.00013 0.00001 0.00010 0.00001 -0.00014 0.00016 -0.00014 0.00001 0.00010 0.00001 0.00014 -0.00013 -0.00001 0.00014 -0.00013 -0.00001 -0.00008 0.00011 -0.00003 -0.00008 0.00011 -0.00003 0.00003 0.00002 -0.00006 0.00003 0.00002 -0.00006 0.00012 -0.00008 -0.00003 0.00012 -0.00008 -0.00003 -0.00009 0.00009 -0.00001 -0.00009 0.00010 -0.00001 -0.00001 -0.00001 -0.00009 -0.00009 0.00008 0.00008 0.00001 0.00001 0.00009 0.00009 -0.00008 -0.00008 0.00000 0.00002 0.00005 -0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00005 -0.00003 0.00000 0.00000 0.00003 0.00005 -0.00003 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00150 -0.00150 0.00024 0.00022 0.00136 0.00137 -0.00043 0.00023 -0.00044 0.00024 -0.00040 -0.00033 -0.00041 -0.00041 -0.00033 -0.00040 0.00046 0.00046 -0.00028 -0.00015 -0.00028 -0.00016 -0.00004 -0.00034 -0.00005 -0.00034 -0.00045 -0.00019 -0.00045 -0.00019 -0.00010 -0.00010 0.00100 0.00011 0.00017 0.00010 0.00017 -0.00135 -0.00092 -0.00027 0.00068 -0.00041 -0.00027 0.00068 -0.00041 -0.00089 0.00022 -0.00090 0.00050 0.00063 0.00050 -0.00091 0.00027 -0.00091 0.00049 0.00063 0.00050 0.00024 -0.00034 0.00010 0.00023 -0.00034 0.00011 0.00021 -0.00006 -0.00015 0.00021 -0.00006 -0.00015 0.00019 -0.00062 0.00043 0.00019 -0.00062 0.00044 0.00034 0.00003 -0.00036 0.00033 0.00003 -0.00036 -0.00043 0.00075 -0.00032 -0.00043 0.00075 -0.00032 -0.00016 -0.00026 -0.00088 -0.00098 0.00067 0.00056 0.00019 0.00024 0.00092 0.00097 -0.00064 -0.00059 0.00047 0.00067 0.00087 -0.00087 -0.00067 -0.00048 -0.00019 0.00000 0.00020 -0.00091 -0.00071 -0.00050 0.00051 0.00071 0.00092 -0.00021 -0.00001 0.00020 0.00043 0.00037 -0.00040 -0.00035 -0.00010 -0.00004 0.00000 0.00006 0.00002 0.00005 -0.00008 -0.00005 0.00004 -0.00002 -0.00001 -0.00007 0.00000 0.00001 0.00005 0.00006 0.00008 0.00005 0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00010 0.00002 -0.00007 0.00005 0.00003 -0.00003 0.00004 -0.00001 0.00009 -0.00003 0.00007 -0.00005 -0.00005 0.00001 -0.00006 0.00000 -0.00081 -0.00081 -0.00012 -0.00015 0.00009 0.00010 -0.00014 0.00001 -0.00014 0.00001 0.00001 -0.00014 0.00001 0.00001 -0.00015 0.00001 -0.00025 -0.00025 -0.00022 -0.00002 -0.00021 -0.00002 -0.00032 0.00037 -0.00032 0.00037 0.00047 0.00017 0.00047 0.00017 -0.00018 -0.00018 -0.00033 0.00050 0.00054 0.00049 0.00053 -0.00157 -0.00128 0.00027 -0.00058 0.00031 0.00027 -0.00058 0.00031 -0.00047 0.00111 -0.00049 -0.00004 -0.00008 -0.00004 -0.00052 0.00117 -0.00052 -0.00005 -0.00005 -0.00005 0.00054 -0.00075 0.00021 0.00054 -0.00075 0.00021 -0.00061 0.00063 -0.00002 -0.00061 0.00063 -0.00002 -0.00024 0.00053 -0.00029 -0.00024 0.00053 -0.00029 0.00035 -0.00053 0.00017 0.00035 -0.00053 0.00017 -0.00003 -0.00007 0.00010 -0.00003 -0.00007 0.00009 -0.00051 -0.00047 -0.00112 -0.00108 0.00016 0.00020 0.00053 0.00046 0.00114 0.00108 -0.00015 -0.00022 -0.00028 0.00009 0.00045 -0.00046 -0.00009 0.00027 -0.00037 0.00001 0.00037 -0.00049 -0.00011 0.00026 -0.00026 0.00012 0.00049 -0.00038 0.00000 0.00037 0.00083 0.00079 -0.00082 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-0.00005 -0.00009 0.00014 -0.00005 -0.00009 0.00014 0.00069 -0.00050 -0.00019 0.00069 -0.00050 -0.00019 -0.00046 0.00068 -0.00022 -0.00045 0.00068 -0.00023 -0.00067 -0.00074 -0.00200 -0.00206 0.00083 0.00077 0.00071 0.00070 0.00206 0.00205 -0.00079 -0.00080 0.00019 0.00076 0.00131 -0.00133 -0.00077 -0.00021 -0.00056 0.00001 0.00056 -0.00139 -0.00082 -0.00024 0.00026 0.00083 0.00141 -0.00059 -0.00001 0.00057 0.00127 0.00117 -0.00122 -0.00111 -0.00016 -0.00005 -0.00009 0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00007 -0.00005 0.00008 -0.00004 0.00005 0.00002 0.00004 0.00001 0.00006 0.00012 -0.00003 0.00002 -0.00008 -0.00010 0.00002 0.00000 0.00004 0.00003 0.00004 0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00006 0.00000 0.00000 -0.00006 -0.00001 0.00003 0.00002 0.00005 -0.00006 0.00000 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00003 3.58689 3.58689 3.61436 3.61408 2.67487 2.67487 2.68487 2.69022 2.68487 2.69022 2.08973 2.08660 2.08973 2.08974 2.08659 2.08974 2.67764 2.67764 2.66474 2.07478 2.66474 2.07478 2.65823 2.06769 2.65823 2.06769 2.67800 2.06948 2.67800 2.06948 2.07042 2.07042 1.76436 1.94645 1.94728 1.94647 1.94730 1.90914 2.19445 2.11397 2.12965 2.03956 2.11397 2.12965 2.03956 1.93529 1.93047 1.93531 1.88911 1.88286 1.88911 1.93548 1.93053 1.93547 1.88915 1.88234 1.88915 2.18975 1.96625 2.12719 2.18975 1.96625 2.12719 2.13275 2.07571 2.07473 2.13275 2.07571 2.07473 2.08829 2.06987 2.12502 2.08829 2.06987 2.12502 2.08288 2.09990 2.10041 2.08288 2.09990 2.10041 2.09571 2.08803 2.09944 2.09571 2.08803 2.09944 0.01025 -3.13257 -2.06030 1.08006 2.08213 -1.06069 -0.01027 3.13259 2.06028 -1.08005 -2.08213 1.06072 -1.11678 0.97916 3.07511 -3.07502 -0.97908 1.11687 1.04567 -3.14157 -1.04561 -3.07578 -0.97962 1.11654 -1.11657 0.97959 3.07575 1.04543 3.14159 -1.04543 -0.01174 3.13068 0.01172 -3.13069 -0.00116 3.13952 -3.14159 -0.00090 -3.13970 0.00173 0.00071 -3.14104 0.00120 -3.13950 3.14159 0.00089 3.13968 -0.00176 -0.00070 3.14104 3.14120 -0.00070 0.00041 -3.14149 -3.14123 0.00069 -0.00042 3.14150 -0.00004 3.14140 -3.14147 -0.00003 0.00004 -3.14141 3.14148 0.00003 0.00030 3.14154 -3.14097 0.00026 -0.00028 -3.14153 3.14098 -0.00028 -0.00048 3.14147 3.14126 0.00003 0.00046 -3.14147 -3.14127 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000459 0.000095 0.008822 0.001645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.159457e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 4 5 6 7 8 7 9 8 10 17 18 19 20 21 22 11 12 13 23 14 24 15 25 16 26 15 27 16 28 29 30 1.8993 1.8993 1.9126 1.9125 1.4147 1.4147 1.4211 1.4235 1.4211 1.4235 1.106 1.1044 1.106 1.1061 1.1044 1.1061 1.4168 1.4168 1.4104 1.098 1.4104 1.098 1.4069 1.0942 1.4069 1.0942 1.4171 1.0951 1.4171 1.0951 1.0958 1.0958 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001 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 4 4 5 7 1 1 7 1 1 8 1 1 1 17 17 18 1 1 1 20 20 21 2 2 3 2 2 4 3 3 13 4 4 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 8 7 9 9 8 10 10 17 18 19 18 19 19 20 21 22 21 22 22 3 11 11 4 12 12 13 23 23 14 24 24 15 25 25 16 26 26 15 27 27 16 28 28 13 29 29 14 30 30 101.052 111.4884 111.5303 111.4904 111.5317 109.5531 125.8594 121.1215 122.0147 116.8637 121.1213 122.0148 116.8639 110.9621 110.5312 110.9644 108.2112 107.8485 108.2115 110.9769 110.5287 110.9764 108.2146 107.8166 108.2146 125.419 112.72 121.861 125.4194 112.72 121.8605 122.2204 118.8964 118.8831 122.2205 118.8964 118.8831 119.6527 118.6005 121.7468 119.653 118.6004 121.7466 119.3005 120.3441 120.3554 119.3005 120.3441 120.3555 120.1017 119.5967 120.3016 120.1016 119.5964 120.3021 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 5 5 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 8 8 7 7 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 2 2 3 3 2 2 4 4 3 3 23 23 4 4 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 7 9 7 9 7 9 8 10 8 10 8 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 3 11 4 12 2 11 2 11 13 23 13 23 2 12 2 12 14 24 14 24 15 25 15 25 16 26 16 26 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 11 29 11 29 12 30 12 0.6256 -179.441 -117.9322 62.0012 119.2497 -60.817 -0.629 179.4439 117.9273 -61.9998 -119.252 60.8209 -63.998 56.0579 176.1158 -176.1094 -56.0535 64.0043 59.9447 -179.9994 -59.9416 -176.1495 -56.0812 63.9867 -63.9893 56.079 176.1469 59.9324 180.0007 -59.9314 -0.7454 179.3082 0.7413 -179.3119 -0.0576 179.8843 -179.9942 -0.0524 -179.894 0.0965 0.042 -179.9675 0.0648 -179.8775 179.9955 0.0532 179.8875 -0.102 -0.0426 179.9679 179.9741 -0.0468 0.0255 -179.9954 -179.9744 0.0455 -0.0254 179.9945 -0.0048 179.9874 -179.9952 -0.003 0.004 -179.9881 179.9935 0.0015 0.0141 179.9969 -179.9643 0.0186 -0.0156 -179.9981 179.9639 -0.0186 -0.0242 179.9931 179.9836 0.0009 0.026 -179.9916 -179.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.23469999999992 AuxInfo=1/0/N:5,6,15,16,13,14,11,12,9,10,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30SiOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236722 0.000000 1.858144 2.481183 0.000000 1.858157 2.481211 2.836100 0.000000 1.861198 4.541332 3.071228 3.071495 0.000000 1.861310 4.561799 3.070590 3.070641 3.077949 0.000000 2.854842 1.374690 1.400177 2.971070 4.121179 4.131551 0.000000 2.854884 1.374599 2.971024 1.400279 4.121155 4.131868 2.421100 0.000000 2.832566 3.724293 1.409030 4.187045 3.609556 3.597199 2.416500 4.371584 0.000000 2.832549 3.724225 4.186973 1.408944 3.610222 3.597060 4.371540 2.416527 5.481400 0.000000 4.158180 2.322925 2.425991 4.359193 5.286182 5.294766 1.404206 3.628931 2.773899 5.748520 0.000000 4.158151 2.322809 4.359090 2.425993 5.285935 5.295275 3.628906 1.404143 5.748512 2.773896 4.624900 0.000000 4.145621 4.168958 2.442136 5.261540 4.900833 4.892032 2.802029 5.137401 1.395452 6.627602 2.405726 6.419194 0.000000 4.145679 4.168912 5.261528 2.442138 4.901238 4.892310 5.137422 2.802072 6.627676 1.395528 6.419251 2.405739 7.658300 0.000000 4.672592 3.625308 2.814859 5.331679 5.611963 5.612167 2.433298 4.839815 2.409746 6.740435 1.393120 5.947730 1.389077 7.569278 0.000000 4.672525 3.625108 5.331517 2.814777 5.611743 5.612753 4.839703 2.433179 6.740369 2.409749 5.947644 1.393026 7.569144 1.389102 7.229200 0.000000 2.473785 5.238652 3.335550 4.017881 1.094308 3.300256 4.563535 5.010747 3.429161 4.632314 5.563900 6.255699 4.684825 5.957847 5.618576 6.659676 0.000000 2.476049 4.382881 3.256839 3.257046 1.094388 4.026713 4.050911 4.050701 3.851315 3.851974 5.126933 5.126336 4.973423 4.973652 5.520662 5.520025 1.769646 0.000000 2.473714 5.238708 4.017611 3.335859 1.094261 3.300253 5.010772 4.563619 4.631672 3.430009 6.255918 5.563807 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0.04486 -0.42956 -0.00703 -0.07792 0.34122 0.01196 0.06076 0.01530 0.62733 1.51512 2.16885 1.51927 -0.04434 -0.02117 0.02834 -0.43655 0.10725 0.08759 -0.37807 1.00465 0.16917 0.00057 -0.26050 0.00722 -0.02367 0.29016 -0.21950 -0.01617 -0.13799 0.36855 0.70563 0.06398 -0.03661 2.54989 -0.93844 -0.01947 -2.17363 -1.09723 -1.04743 -0.17453 -0.15889 0.47823 0.18118 0.00544 0.27636 0.27602 -0.00549 -0.42901 0.58053 0.00919 0.01352 0.58654 -0.06760 -0.62579 0.16874 0.78075 -0.56514 0.47592 0.93242 0.42146 -0.00988 -0.00454 0.29858 -1.49202 -2.21647 0.12122 -1.16575 0.19382 -1.19967 1.83567 0.35540 -1.99297 1.02046 0.10129 1.81646 1.56839 -0.34995 0.00015 -0.04728 -0.03100 0.00732 0.02353 0.09366 0.06104 -0.09426 0.05634 -0.04239 -0.00023 0.00667 0.00744 0.00585 0.01950 -0.06575 -0.02257 -0.00326 -0.03612 0.00037 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74951 1.22060 0.89581 1.08451 0.81629 0.14321 1.97441 1.97642 1.97708 0.01020 0.00903 0.00905 0.44253 0.46430 0.46408 0.14286 0.04444 0.14655 1.13217 0.85946 0.93886 0.88478 0.99255 1.21875 1.27981 0.11853 0.36483 0.45428 1.17424 0.81395 0.72216 0.62812 0.95913 0.91828 0.78319 0.10264 -0.05531 0.26027 1.17424 0.81395 0.72215 0.62812 0.95915 0.91824 0.78321 0.10261 -0.05523 0.26027 1.17411 0.81438 0.70666 0.81850 0.91212 0.93007 0.94258 0.22503 0.23787 0.25559 1.17411 0.81438 0.70662 0.81863 0.91197 0.93056 0.94230 0.22555 0.23872 0.25537 1.17436 0.81385 0.77166 0.31130 0.79787 0.94356 0.82421 -0.02344 -0.04618 0.19240 1.17436 0.81385 0.77167 0.31124 0.79792 0.94354 0.82419 -0.02344 -0.04612 0.19240 1.17438 0.81399 0.75402 0.53948 0.92035 0.94316 0.75574 -0.00033 0.19308 0.23880 1.17438 0.81399 0.75403 0.53946 0.92036 0.94319 0.75574 -0.00037 0.19311 0.23881 1.17432 0.81402 0.75016 0.53695 0.91933 0.94349 0.77863 0.01809 0.20779 0.24544 1.17432 0.81402 0.75016 0.53688 0.91937 0.94350 0.77867 0.01808 0.20780 0.24543 1.17435 0.81410 0.75248 0.51326 0.94113 0.92375 0.77013 0.14898 -0.01811 0.24545 1.17435 0.81410 0.75248 0.51332 0.94109 0.92372 0.77013 0.14899 -0.01805 0.24547 1.17438 0.81410 0.75662 0.51981 0.93626 0.93573 0.75460 0.07017 0.01388 0.24059 1.17438 0.81410 0.75662 0.51977 0.93629 0.93573 0.75461 0.07015 0.01385 0.24057 0.50714 0.25119 0.50534 0.24093 0.50716 0.25116 0.50720 0.25118 0.50531 0.24083 0.50715 0.25127 0.52246 0.25182 0.52250 0.25173 0.51610 0.22283 0.51610 0.22281 0.52081 0.24630 0.52079 0.24634 0.52029 0.24264 0.52029 0.24264 0.0004 -1.3175 -0.0098 1.3175 -88.9169 -91.9408 -106.6269 0.0009 -0.0005 0.0028 6.9113 3.8874 -10.7988 0.0009 -0.0005 0.0028 0.0090 63.0937 -0.0202 -0.0017 26.7484 -0.6422 -0.0012 19.0538 -0.0536 -0.0206 -2920.3986 -1554.8833 -368.5172 0.0296 0.0082 0.0180 0.2466 -0.0049 0.4485 -719.0426 -687.4726 -359.6074 0.3919 -0.0172 0.0049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.23469999999992 AuxInfo=1/0/N:5,6,15,16,13,14,11,12,9,10,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30SiOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.257188 0.000000 1.899324 2.520149 0.000000 1.899320 2.520150 2.932223 0.000000 1.912572 4.622142 3.150665 3.150700 0.000000 1.912451 4.641213 3.151350 3.151373 3.124695 0.000000 2.901202 1.414712 1.421079 3.067096 4.218257 4.229247 0.000000 2.901197 1.414703 3.067089 1.421082 4.218252 4.229287 2.519449 0.000000 2.915525 3.766741 1.423469 4.305802 3.722928 3.713378 2.423607 4.479159 0.000000 2.915522 3.766739 4.305803 1.423469 3.722962 3.713445 4.479166 2.423611 5.631792 0.000000 4.234575 2.357361 2.480427 4.459294 5.414452 5.424867 1.416836 3.715777 2.812980 5.855664 0.000000 4.234569 2.357356 4.459290 2.480424 5.414419 5.424947 3.715781 1.416837 5.855661 2.812976 4.683401 0.000000 4.241205 4.226186 2.481188 5.391980 5.030758 5.025389 2.818582 5.256944 1.410381 6.782710 2.446911 6.526183 0.000000 4.241201 4.226184 5.391980 2.481188 5.030757 5.025491 5.256951 2.818588 6.782710 1.410381 6.526185 2.446910 7.815625 0.000000 4.762338 3.668827 2.863046 5.447563 5.747383 5.750899 2.441114 4.941084 2.440023 6.870757 1.406868 6.023768 1.417130 7.697968 0.000000 4.762333 3.668825 5.447563 2.863046 5.747351 5.751010 4.941091 2.441121 6.870758 2.440020 6.023771 1.406870 7.697969 1.417128 7.325129 0.000000 2.528801 5.323426 3.407889 4.105691 1.106047 3.338066 4.656060 5.116990 3.542072 4.755636 5.697135 6.389900 4.817053 6.097393 5.760394 6.802865 0.000000 2.521776 4.468240 3.335548 3.335558 1.104434 4.085203 4.149620 4.149583 3.955147 3.955127 5.253482 5.253388 5.096760 5.096683 5.651404 5.651290 1.790709 0.000000 2.528833 5.323511 4.105688 3.408022 1.106046 3.338077 5.117049 4.656160 4.755596 3.542221 6.389974 5.697222 6.097385 4.817175 6.802911 5.760488 1.787901 1.790712 0.000000 2.528897 5.340548 4.106327 3.408913 3.338169 1.106052 5.126407 4.666567 4.748032 3.532337 6.399068 5.707654 6.092910 4.811867 6.806001 5.764477 3.643375 4.350115 3.174620 0.000000 2.521627 4.499452 3.336560 3.336573 4.085197 1.104426 4.167299 4.167348 3.940880 3.940941 5.270469 5.270580 5.088343 5.088462 5.657053 5.657200 4.349967 4.950592 4.349990 1.790746 0.000000 2.528889 5.340514 3.408853 4.106337 3.338153 1.106051 4.666488 5.126419 3.532223 4.748092 5.707529 6.399118 4.811711 6.093000 5.764314 6.806090 3.174591 4.350104 3.643346 1.787546 1.790744 0.000000 3.031290 4.681082 2.177723 4.734626 3.493200 3.472548 3.421822 5.186042 1.098019 5.928891 3.910944 6.597350 2.165842 7.197236 3.430364 7.477982 3.021531 3.917807 4.461666 4.445226 3.888589 2.997572 0.000000 3.031287 4.681081 4.734628 2.177723 3.493261 3.472602 5.186049 3.421826 5.928891 1.098020 6.597354 3.910941 7.197236 2.165842 7.477982 3.430362 4.461760 3.917817 3.021700 2.997672 3.888624 4.445290 6.027583 0.000000 5.065578 2.510726 3.455229 4.937605 6.274882 6.289431 2.165362 3.921571 3.906698 6.257619 1.094154 4.590065 3.450257 6.713101 2.190055 5.989711 6.656068 6.025305 7.203503 7.216530 6.049285 6.670331 5.004714 7.114915 0.000000 5.065574 2.510722 4.937603 3.455228 6.274835 6.289515 3.921576 2.165362 6.257619 3.906694 4.590066 1.094154 6.713100 3.450255 5.989710 2.190055 7.203402 6.025196 6.656141 6.670459 6.049407 7.216580 7.114913 5.004712 4.242969 0.000000 5.094364 5.320795 3.468762 6.400730 5.697436 5.687569 3.913700 6.338813 2.179240 7.767057 3.440446 7.619410 1.095133 8.850359 2.185444 8.778677 5.293850 5.798319 6.757916 6.749455 5.782932 5.283402 2.494058 8.105821 4.361597 7.803578 0.000000 5.094359 5.320792 6.400729 3.468761 5.697439 5.687677 6.338819 3.913706 7.767057 2.179239 7.619412 3.440445 8.850358 1.095133 8.778676 2.185442 6.757945 5.798241 5.293973 5.283567 5.783056 6.749559 8.105820 2.494056 7.803578 4.361596 9.868632 0.000000 5.858066 4.525867 3.958798 6.484923 6.798849 6.802943 3.433301 5.869909 3.436834 7.904610 2.168583 6.844034 2.185394 8.665773 1.095768 8.191901 6.767633 6.651726 7.866905 7.870566 6.658341 6.772169 4.338718 8.547314 2.523865 6.674223 2.523441 9.754948 0.000000 5.858061 4.525859 6.484920 3.958797 6.798801 6.803074 5.869912 3.433304 7.904608 3.436835 6.844031 2.168581 8.665770 2.185397 8.191896 1.095768 7.866845 6.651584 6.767715 6.772356 6.658518 7.870674 8.547312 4.338721 6.674217 2.523858 9.754945 2.523447 8.997316 0.000000 0.7840635 0.3882738 0.2832907 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7649 LenP2D= 24994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.45D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -905.255064444139 -905.362539257470 -0.107474813331 -905.553918143881 -0.191378886411 -905.075180662045 0.478737481836 -905.569262799488 -0.494082137443 -905.622738787076 -0.053475987588 -905.623333039968 -0.000594252892 -905.623408067291 -0.000075027323 -905.623412168516 -0.000004101225 -905.623414603031 -0.000002434515 -905.623584628193 -0.000170025162 -905.623585124919 -0.000000496725 -905.623585073652 0.000000051267 -905.623585153892 -0.000000080240 -905.623585157119 -0.000000003227 -905.623585157902 -0.000000000784 -905.623585157917 -0.000000000015 -905.623585157941 -0.000000000024 -905.623585158 18 9.025169867939e+02 -4.433299708551e+03 1.469823578562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72508232e-04 -5.18349015e-01 -3.85780016e-03 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 14 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000003703 0.008082221 -0.000209700 0.000055432 0.013740143 0.000180929 -0.001601753 -0.013256775 0.000060537 0.001673495 -0.013180062 0.000035904 0.000005812 -0.006535652 0.007227783 0.000064402 -0.006610551 -0.007063676 0.024361626 0.002639374 -0.000015802 -0.024375096 0.002522868 -0.000031787 0.003350352 0.001453671 -0.000030814 -0.003444078 0.001525372 0.000002787 0.002433289 0.014698122 0.000029674 -0.002401765 0.014739481 0.000080062 0.012909612 -0.014961836 -0.000183403 -0.012861430 -0.014980518 -0.000168241 0.001304438 0.011309629 0.000111050 -0.001419291 0.011253971 0.000053421 0.005793330 -0.005081140 0.001003183 0.000005409 0.003872350 0.004825328 -0.005816702 -0.005110017 0.001004007 -0.005808879 -0.005149702 -0.000961778 -0.000000847 0.003815803 -0.004831455 0.005749544 -0.005105732 -0.000958389 -0.001713560 -0.006308146 -0.000035412 0.001704661 -0.006373054 -0.000047728 -0.004643038 0.004187042 0.000032447 0.004649627 0.004193308 0.000032092 0.006311257 -0.002624925 -0.000054844 -0.006286224 -0.002603274 -0.000060182 0.004363716 0.004922871 -0.000019872 -0.004367046 0.004925156 -0.000006121 0.024375096 0.006809050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -905.635187974689 -905.635214220916 -0.000026246227 -905.635215605140 -0.000001384224 -905.635232608982 -0.000017003841 -905.635233757979 -0.000001148998 -905.635233796568 -0.000000038588 -905.635233810288 -0.000000013720 -905.635233811319 -0.000000001031 -905.635233811430 -0.000000000111 -905.635233811415 0.000000000015 -905.635233811 10 9.014431411861e+02 -4.390545822616e+03 1.449067967010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.445237 -18.804322 -9.970916 -9.970908 -9.911077 -9.911076 -9.910840 -9.910838 -9.906117 -9.906110 -9.904619 -9.904618 -9.899358 -9.899353 -9.875403 -9.875236 -5.066857 -3.477872 -3.477034 -3.476544 -0.984441 -0.783156 -0.769527 -0.697320 -0.685200 -0.673323 -0.656676 -0.634077 -0.613339 -0.576182 -0.563357 -0.540200 -0.522954 -0.487276 -0.464361 -0.431005 -0.427930 -0.413501 -0.401411 -0.387817 -0.385511 -0.383919 -0.367977 -0.363782 -0.349773 -0.349521 -0.342836 -0.340425 -0.333363 -0.328433 -0.315632 -0.300320 -0.298660 -0.278365 -0.266986 -0.261172 -0.233019 -0.228616 -0.225177 -0.187776 -0.052654 -0.045285 -0.036905 -0.018576 0.046209 0.053686 0.068920 0.072537 0.093972 0.094152 0.115553 0.118239 0.120532 0.130002 0.130921 0.139848 0.140963 0.142694 0.144103 0.152464 0.160109 0.178376 0.182624 0.193325 0.197782 0.204490 0.207075 0.217700 0.223951 0.239826 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15.956841 15.955241 15.955292 15.955867 15.956120 15.953828 15.954589 15.955731 15.955873 15.953901 15.954361 15.956040 15.956040 13.055515 12.090008 12.090866 12.094302 2.562072 1.536291 1.539388 1.708267 1.565726 1.643225 1.727730 1.358379 1.319156 1.710298 1.445486 1.505604 1.514311 1.408717 1.292560 1.445898 1.328369 1.339278 1.407360 1.274291 1.382584 1.271119 1.125559 0.952496 0.947660 1.010389 1.267909 1.380486 1.532084 0.972359 1.395194 1.309645 1.927429 1.218587 1.659479 1.596045 1.183076 1.142911 1.187795 1.649670 1.330446 1.436808 1.422996 1.691264 1.543128 1.321063 1.948376 1.461876 1.145821 1.687120 1.448912 1.066629 1.435584 1.732962 1.132501 1.255310 1.193455 1.519441 1.256147 1.260204 0.914770 1.396092 1.295295 1.323553 1.835434 1.203873 1.240638 1.179240 1.108061 1.149493 1.475767 1.326947 1.436203 1.148682 1.471793 1.353993 1.725079 1.678479 1.378115 1.306188 1.395925 1.693561 1.354779 1.690143 1.548411 1.383025 1.705491 1.360735 1.919737 1.548046 1.507994 2.226132 1.456763 2.221327 1.531822 1.871414 2.192257 1.818050 1.965666 2.254069 1.523947 2.161610 2.318181 1.517206 2.037215 1.564199 2.338062 1.862340 1.898675 2.400165 1.587091 2.092104 2.136656 1.869052 3.390134 3.375785 1.897242 1.966126 2.695123 2.185147 2.710981 2.524336 2.553385 2.472439 2.735773 2.776943 2.886286 2.596452 2.910170 2.959514 2.841367 2.993437 2.839854 2.893209 2.992091 2.944087 2.957389 2.990149 2.767897 2.605251 2.557497 2.675372 2.686052 2.647166 2.598230 2.630377 2.755637 2.724440 2.708579 2.582413 2.926143 2.685079 2.996695 2.888996 3.093666 5.432198 9.677820 9.731120 9.728988 22.228963 57.407247 57.404855 57.405974 57.406677 57.403862 57.403301 57.391755 57.397750 57.394868 57.395919 57.397078 57.400145 57.382416 57.384943 105.842591 369.907631 9.014431411861D+02 PT944.800S 2017-07-13T15:52:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Si O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 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-0.00008 0.00195 0.00001 0.00053 -0.00018 0.00020 0.00050 0.00007 -0.00104 0.00152 -0.00113 0.00143 -0.00113 0.00185 -0.00002 0.00097 -0.00014 -0.00016 -0.00013 -0.00031 -0.00064 0.00000 -0.00196 0.00162 -0.00625 -0.00092 0.00413 -0.00423 0.00421 0.00035 0.00003 -0.00407 -0.00088 -0.00638 -0.01804 -0.02993 0.02059 -0.03522 -0.03521 -0.07316 -0.01691 0.00913 0.00012 -0.02352 0.07538 0.02089 -0.00015 -0.00006 -0.12726 0.11986 0.03232 -0.00084 0.03559 -0.00079 -0.00929 0.00022 -0.04908 -0.06600 -0.00017 -0.00009 0.00010 0.00040 0.00028 0.00006 -0.00009 -0.00092 0.17122 -0.19014 0.25685 0.00277 0.12910 0.00240 -0.49755 0.21279 -0.02583 0.07307 -0.39383 -0.53671 -0.23600 -0.61356 0.23207 -0.16248 -0.00396 -0.05613 0.29952 -0.00210 0.51607 -0.01757 0.55036 -0.01830 -0.46702 -0.37332 0.03135 -0.03223 0.12632 -0.68565 0.16454 -0.60474 0.14684 -0.01044 -0.00271 0.00832 0.19839 0.00083 0.00582 0.15702 0.03287 0.00507 1.69263 -0.08043 -1.83299 1.24833 -0.96542 -0.00625 0.01605 -0.21821 0.01260 0.30150 0.01310 -0.42181 -0.85197 0.54488 0.02329 -0.01808 -0.25348 -0.05791 -0.43264 -0.02467 0.03561 -0.00947 -0.59050 0.73204 0.06178 0.00717 -0.80177 2.42969 1.54978 -1.06889 0.45340 -1.78364 0.38351 -0.15734 -0.44571 0.10730 0.05678 0.32147 0.32057 -0.00220 -0.37463 0.68381 0.04183 0.01107 0.60158 -0.03117 0.43292 0.37987 0.46337 0.65317 0.70788 -0.90460 0.40327 -0.12869 -0.00215 0.37926 -1.27377 -2.11780 0.65882 0.98399 0.08038 1.87432 -1.39173 0.30911 -1.83262 1.01714 0.20177 1.80909 1.52621 -0.34704 0.00002 -0.03722 -0.04376 -0.00397 0.03082 0.08900 0.05305 -0.08136 -0.04714 -0.02817 -0.00026 0.00780 -0.01858 0.00105 0.02760 -0.07392 -0.02436 -0.00370 -0.03516 -0.00149 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74952 1.22059 0.89599 1.08473 0.81392 0.20259 1.97334 1.97528 1.97588 0.01074 0.00966 0.00969 0.43226 0.45413 0.45346 0.13758 0.05749 0.15851 1.13225 0.85943 0.93949 0.90219 0.97049 1.20735 1.27696 0.15393 0.38382 0.46727 1.17432 0.81399 0.72281 0.64675 0.94127 0.90304 0.77882 0.09916 -0.05288 0.26238 1.17432 0.81399 0.72281 0.64676 0.94127 0.90304 0.77882 0.09916 -0.05287 0.26238 1.17418 0.81443 0.70509 0.82531 0.90465 0.91732 0.92584 0.22642 0.23953 0.25902 1.17418 0.81443 0.70504 0.82552 0.90458 0.91765 0.92577 0.22683 0.24035 0.25856 1.17447 0.81386 0.77138 0.36472 0.77379 0.93288 0.81426 -0.01743 -0.07526 0.20049 1.17447 0.81386 0.77138 0.36471 0.77380 0.93287 0.81426 -0.01744 -0.07525 0.20049 1.17442 0.81402 0.75392 0.55684 0.91132 0.93777 0.75035 -0.00564 0.18682 0.24307 1.17442 0.81402 0.75392 0.55684 0.91132 0.93777 0.75035 -0.00565 0.18683 0.24307 1.17435 0.81406 0.75039 0.54870 0.91028 0.93745 0.77731 0.02455 0.18955 0.24780 1.17435 0.81406 0.75039 0.54870 0.91028 0.93745 0.77731 0.02455 0.18955 0.24780 1.17439 0.81415 0.75200 0.52705 0.93332 0.90943 0.76795 0.14344 -0.01096 0.25091 1.17439 0.81415 0.75200 0.52705 0.93332 0.90943 0.76795 0.14343 -0.01096 0.25091 1.17443 0.81414 0.75634 0.53764 0.92744 0.92511 0.74822 0.06877 0.01550 0.24511 1.17443 0.81414 0.75634 0.53763 0.92744 0.92511 0.74822 0.06878 0.01549 0.24511 0.50300 0.26065 0.50219 0.24920 0.50300 0.26065 0.50300 0.26064 0.50218 0.24915 0.50301 0.26064 0.51799 0.26228 0.51799 0.26228 0.51183 0.22823 0.51183 0.22823 0.51577 0.25541 0.51577 0.25541 0.51571 0.25297 0.51571 0.25297 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Si O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 1.384641 -0.293199 -0.289664 -0.289675 -0.991782 -0.992900 0.246845 0.246845 -0.322892 -0.322892 -0.374444 -0.374445 -0.261672 -0.261671 -0.212696 -0.212696 0.236351 0.248602 0.236351 0.236351 0.248675 0.236351 0.219727 0.219727 0.259942 0.259941 0.228824 0.228824 0.231315 0.231315 0.00000 2.40565510e-05 -4.99470927e-01 -4.65134775e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -1.2695 -0.0118 1.2696 -88.3251 -91.8370 -107.4896 0.0001 0.0001 0.0151 7.5588 4.0469 -11.6057 0.0001 0.0001 0.0151 -0.0078 64.5611 0.0821 -0.0026 27.2648 -0.5122 -0.0030 18.3287 -0.0258 -0.0019 -3012.6828 -1621.2024 -378.3029 -0.0167 -0.0163 -0.0102 0.3423 -0.0291 0.5264 -748.1640 -717.0621 -375.4465 0.4019 -0.0080 -0.0073 0 -905.6352338 7.281E-9 1.693E-4 5.6197819,3.0087811,-8.628563,0.0000774,0.0000401,0.0111988 C01 [X(C14H14O1Si1)] 0.0000241 -0.4994709 -0.0046513 @ 0.000001550 0.000483885 -0.000014365 0.000003424 0.000736042 -0.000049475 -0.000326318 0.000142040 -0.000003336 0.000326889 0.000142792 0.000001117 -0.000000069 -0.000082652 0.000117326 -0.000000620 -0.000071250 -0.000118666 0.000085563 -0.000680346 0.000020370 -0.000090887 -0.000682622 0.000019471 0.000154122 -0.000189574 0.000007248 -0.000154009 -0.000190857 0.000007000 0.000088137 -0.000078691 0.000001399 -0.000088789 -0.000078435 0.000002566 -0.000256660 0.000011085 0.000000249 0.000255552 0.000010336 0.000000050 0.000038896 0.000218231 0.000004068 -0.000036363 0.000219714 0.000002417 -0.000068647 0.000100016 -0.000080129 -0.000000122 -0.000135886 -0.000079103 0.000068491 0.000100852 -0.000080939 0.000066238 0.000104574 0.000082142 -0.000000005 -0.000140828 0.000077473 -0.000065877 0.000104184 0.000082074 0.000058042 0.000075988 0.000000924 -0.000057905 0.000076674 0.000000610 0.000035195 0.000021049 0.000001671 -0.000035179 0.000020806 0.000001446 -0.000016130 -0.000019648 -0.000000744 0.000015988 -0.000019654 -0.000000007 -0.000039087 -0.000098738 -0.000001187 0.000038579 -0.000099086 -0.000001672 212.23469999999992 AuxInfo=1/0/N:5,6,15,16,13,14,11,12,9,10,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30SiOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000140384 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.23469999999992 0 1 AuxInfo=1/0/N:5,6,15,16,13,14,11,12,9,10,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30SiOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6327.inp" -scrdir="/scratch/" chk=000140384-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 000140384 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 28 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000736 0.000169 0.040865 0.014162 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.275507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.3994856814 196 452 196 60 60 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.23469999999992 AuxInfo=1/0/N:5,6,15,16,13,14,11,12,9,10,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30SiOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.257188 0.000000 1.899324 2.520149 0.000000 1.899320 2.520150 2.932223 0.000000 1.912572 4.622142 3.150665 3.150700 0.000000 1.912451 4.641212 3.151349 3.151373 3.124695 0.000000 2.901202 1.414711 1.421079 3.067096 4.218256 4.229247 0.000000 2.901198 1.414703 3.067089 1.421082 4.218251 4.229286 2.519449 0.000000 2.915525 3.766741 1.423469 4.305802 3.722927 3.713378 2.423607 4.479159 0.000000 2.915522 3.766739 4.305803 1.423469 3.722961 3.713445 4.479165 2.423611 5.631792 0.000000 4.234576 2.357361 2.480427 4.459294 5.414452 5.424867 1.416836 3.715777 2.812980 5.855664 0.000000 4.234570 2.357357 4.459291 2.480425 5.414419 5.424948 3.715781 1.416838 5.855661 2.812976 4.683401 0.000000 4.241205 4.226186 2.481188 5.391980 5.030758 5.025388 2.818582 5.256944 1.410381 6.782710 2.446911 6.526183 0.000000 4.241201 4.226183 5.391980 2.481188 5.030757 5.025491 5.256950 2.818588 6.782709 1.410381 6.526185 2.446910 7.815625 0.000000 4.762338 3.668827 2.863046 5.447564 5.747383 5.750898 2.441115 4.941084 2.440022 6.870758 1.406869 6.023769 1.417129 7.697968 0.000000 4.762333 3.668824 5.447563 2.863046 5.747351 5.751010 4.941091 2.441121 6.870757 2.440021 6.023770 1.406869 7.697968 1.417128 7.325129 0.000000 2.528801 5.323426 3.407889 4.105691 1.106047 3.338067 4.656060 5.116990 3.542072 4.755637 5.697135 6.389901 4.817054 6.097393 5.760394 6.802865 0.000000 2.521776 4.468239 3.335548 3.335558 1.104434 4.085203 4.149619 4.149582 3.955147 3.955127 5.253482 5.253388 5.096761 5.096683 5.651404 5.651289 1.790709 0.000000 2.528833 5.323511 4.105688 3.408022 1.106047 3.338076 5.117049 4.656160 4.755596 3.542221 6.389975 5.697222 6.097385 4.817175 6.802911 5.760488 1.787901 1.790712 0.000000 2.528896 5.340547 4.106327 3.408912 3.338170 1.106052 5.126407 4.666567 4.748032 3.532337 6.399068 5.707654 6.092910 4.811867 6.806001 5.764477 3.643376 4.350115 3.174620 0.000000 2.521627 4.499451 3.336560 3.336573 4.085197 1.104427 4.167298 4.167348 3.940880 3.940941 5.270470 5.270581 5.088342 5.088462 5.657052 5.657200 4.349967 4.950592 4.349990 1.790746 0.000000 2.528888 5.340514 3.408852 4.106337 3.338152 1.106051 4.666487 5.126418 3.532223 4.748092 5.707529 6.399119 4.811711 6.093000 5.764313 6.806090 3.174591 4.350103 3.643345 1.787546 1.790745 0.000000 3.031290 4.681082 2.177723 4.734627 3.493200 3.472547 3.421822 5.186043 1.098020 5.928891 3.910944 6.597351 2.165842 7.197236 3.430363 7.477982 3.021531 3.917807 4.461666 4.445226 3.888588 2.997572 0.000000 3.031287 4.681082 4.734628 2.177723 3.493262 3.472602 5.186049 3.421826 5.928891 1.098020 6.597355 3.910941 7.197236 2.165842 7.477983 3.430362 4.461761 3.917817 3.021701 2.997672 3.888624 4.445290 6.027584 0.000000 5.065578 2.510725 3.455229 4.937606 6.274881 6.289430 2.165362 3.921571 3.906697 6.257619 1.094153 4.590065 3.450257 6.713100 2.190055 5.989711 6.656068 6.025305 7.203503 7.216530 6.049284 6.670331 5.004714 7.114915 0.000000 5.065574 2.510722 4.937603 3.455228 6.274835 6.289515 3.921576 2.165362 6.257618 3.906695 4.590066 1.094154 6.713100 3.450254 5.989711 2.190054 7.203403 6.025196 6.656141 6.670459 6.049407 7.216580 7.114914 5.004712 4.242969 0.000000 5.094364 5.320795 3.468762 6.400730 5.697435 5.687569 3.913700 6.338813 2.179241 7.767057 3.440447 7.619411 1.095134 8.850359 2.185444 8.778677 5.293850 5.798319 6.757916 6.749455 5.782932 5.283402 2.494058 8.105822 4.361598 7.803578 0.000000 5.094360 5.320793 6.400730 3.468762 5.697439 5.687677 6.338819 3.913706 7.767057 2.179239 7.619413 3.440446 8.850359 1.095134 8.778677 2.185443 6.757946 5.798240 5.293972 5.283567 5.783057 6.749559 8.105820 2.494056 7.803578 4.361596 9.868633 0.000000 5.858066 4.525867 3.958798 6.484924 6.798848 6.802942 3.433302 5.869909 3.436834 7.904610 2.168583 6.844035 2.185394 8.665773 1.095768 8.191901 6.767633 6.651727 7.866905 7.870565 6.658340 6.772169 4.338719 8.547314 2.523865 6.674223 2.523442 9.754948 0.000000 5.858062 4.525860 6.484921 3.958798 6.798801 6.803074 5.869912 3.433304 7.904608 3.436835 6.844031 2.168581 8.665770 2.185397 8.191897 1.095768 7.866846 6.651584 6.767716 6.772356 6.658519 7.870674 8.547312 4.338721 6.674217 2.523858 9.754945 2.523448 8.997316 0.000000 C14H14OSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.23469999999992 AuxInfo=1/0/N:5,6,15,16,13,14,11,12,9,10,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30SiOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7840635 0.3882738 0.2832907 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= 8256 NPrTT= 41418 LenC2= 7649 LenP2D= 24994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.45D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -905.292372688718 -905.384099866603 -0.091727177885 -905.562069230060 -0.177969363457 -905.024442806800 0.537626423260 -905.573064397790 -0.548621590990 -905.634526818793 -0.061462421002 -905.634985481473 -0.000458662680 -905.635063379808 -0.000077898334 -905.635070829254 -0.000007449447 -905.635073712631 -0.000002883377 -905.635233312317 -0.000159599686 -905.635233753843 -0.000000441526 -905.635233689336 0.000000064507 -905.635233798377 -0.000000109041 -905.635233803466 -0.000000005089 -905.635233804222 -0.000000000757 -905.635233804261 -0.000000000038 -905.635233804287 -0.000000000026 -905.635233804 18 9.014431381244e+02 -4.390545844932e+03 1.449067987322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201994. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 4.99D+02 1.35D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 1.10D+02 2.50D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 7.96D-01 1.20D-01. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 2.88D-04 1.69D-03. 64 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 8.63D-08 2.75D-05. 11 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 8.85D-12 2.90D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.86D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 6.07D-15 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.725 0.000 189.835 0.001 -0.185 94.655 442.971 0.000 387.072 0.001 -0.844 144.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1873S 2017-07-13T16:01:21.000+02:00 -65.44524 -18.80432 -9.97092 -9.97091 -9.91108 -9.91108 -9.91084 -9.91084 -9.90612 -9.90611 -9.90462 -9.90462 -9.89936 -9.89935 -9.87540 -9.87524 -5.06686 -3.47787 -3.47703 -3.47654 -0.98444 -0.78316 -0.76953 -0.69732 -0.68520 -0.67332 -0.65668 -0.63408 -0.61334 -0.57618 -0.56336 -0.54020 -0.52295 -0.48728 -0.46436 -0.43101 -0.42793 -0.41350 -0.40141 -0.38782 -0.38551 -0.38392 -0.36798 -0.36378 -0.34977 -0.34952 -0.34284 -0.34043 -0.33336 -0.32843 -0.31563 -0.30032 -0.29866 -0.27837 -0.26699 -0.26117 -0.23302 -0.22862 -0.22518 -0.18778 -0.05265 -0.04528 -0.03690 -0.01858 0.04621 0.05369 0.06892 0.07254 0.09397 0.09415 0.11555 0.11824 0.12053 0.13000 0.13092 0.13985 0.14096 0.14269 0.14410 0.15246 0.16011 0.17838 0.18262 0.19332 0.19778 0.20449 0.20707 0.21770 0.22395 0.23983 0.24612 0.25608 0.25685 0.25910 0.25954 0.26795 0.28352 0.29201 0.29254 0.29381 0.31698 0.31826 0.32020 0.34508 0.35090 0.35127 0.36315 0.36443 0.36569 0.37321 0.37788 0.38483 0.39240 0.39982 0.40061 0.40413 0.41701 0.41894 0.43492 0.43881 0.44079 0.45227 0.45241 0.45901 0.46156 0.47385 0.51189 0.52779 0.53697 0.56131 0.57185 0.58181 0.59000 0.59439 0.61874 0.62386 0.62997 0.64842 0.69077 0.70605 0.71150 0.72767 0.72893 0.82458 0.83221 0.84132 0.87736 0.87963 0.90143 0.91376 0.93339 0.95052 0.95829 0.96517 0.98209 0.99774 1.00553 1.03663 1.06344 1.06475 1.09199 1.10310 1.13013 1.13601 1.13667 1.13701 1.17272 1.19285 1.19987 1.21217 1.27985 1.30514 1.34671 1.46715 1.50048 1.77083 5.01025 5.09603 5.14980 5.64432 22.32508 22.33977 22.52218 22.54554 22.56718 22.58275 22.60048 22.60500 22.65819 22.67312 22.67407 22.70883 22.78241 22.78820 41.55448 143.01023 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Si O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 1.384642 -0.293199 -0.289664 -0.289675 -0.991782 -0.992900 0.246845 0.246845 -0.322892 -0.322892 -0.374444 -0.374445 -0.261671 -0.261670 -0.212695 -0.212695 0.236351 0.248602 0.236351 0.236351 0.248675 0.236351 0.219727 0.219727 0.259942 0.259941 0.228824 0.228824 0.231315 0.231315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Si O C C C C C C C C C C C C C C 1.384642 -0.293199 -0.289664 -0.289675 -0.270478 -0.271524 0.246845 0.246845 -0.103165 -0.103165 -0.114502 -0.114504 -0.032848 -0.032846 0.018619 0.018619 0.00000 -1.12934152e-05 4.99467509e-01 -4.82435028e-03 2.47724924e+02 4.38527803e-05 1.89835457e+02 5.21165742e-04 -1.85409622e-01 9.46554612e+01 -17.3383 -10.4216 -7.1824 -0.0010 -0.0008 0.0010 23.5671 80.5738 87.9399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5192 80.5403 87.9215 128.5079 129.6860 133.1609 155.8399 169.9898 210.7694 219.1613 251.2124 296.4218 307.7835 360.5261 393.7455 415.0704 450.0249 457.0009 517.5916 529.7013 594.8238 617.3075 638.7712 666.2208 683.4126 695.7451 722.8549 724.5264 762.1566 765.7202 769.4081 805.7086 820.0494 865.9150 866.8718 867.1189 871.4315 903.2851 947.7205 947.9609 983.5590 983.8559 1029.7047 1030.7906 1059.7761 1062.3561 1123.2455 1124.4612 1167.5654 1168.5710 1173.1160 1219.2913 1258.8980 1269.1821 1291.0543 1300.0784 1363.7334 1368.2265 1411.6261 1427.1583 1441.6418 1441.7373 1448.7975 1448.8914 1454.8581 1458.4698 1562.3138 1575.7018 1596.1854 1610.9358 2980.3443 2981.2240 3079.4222 3081.6089 3095.3000 3095.6955 3107.1678 3107.4257 3133.6927 3133.7952 3154.5402 3154.8499 3169.4723 3169.9805 4.6867 3.2637 3.9288 1.9259 1.2821 1.2724 1.7994 2.9019 3.8936 5.2324 4.4831 4.4835 6.6827 4.9558 6.0146 6.7394 3.1196 3.2417 3.5719 3.7814 7.4780 5.9860 6.5986 5.5451 5.3061 3.0917 2.9050 2.6835 1.3733 1.3525 6.5514 1.2952 1.6658 1.7122 1.4000 1.4073 4.2394 1.4395 1.3849 1.3841 1.3180 1.3178 2.6420 2.5680 3.3897 5.0996 1.8847 1.7757 1.2395 1.0814 1.8818 2.8647 1.6262 1.4413 1.2012 1.1947 9.8368 8.7406 2.1309 2.3172 1.0525 1.0560 1.1083 2.0562 1.1224 2.1386 6.2183 6.7309 6.3176 6.7027 1.0342 1.0340 1.0984 1.0978 1.0989 1.0987 1.0884 1.0885 1.0879 1.0880 1.0943 1.0944 1.0991 1.0992 0.0015 0.0125 0.0179 0.0187 0.0127 0.0133 0.0257 0.0494 0.1019 0.1481 0.1667 0.2321 0.3730 0.3795 0.5494 0.6841 0.3722 0.3989 0.5638 0.6251 1.5589 1.3440 1.5863 1.4501 1.4601 0.8818 0.8943 0.8300 0.4700 0.4672 2.2851 0.4954 0.6600 0.7564 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