Gaussian 09 GINC-KIMIK2026 CBGUSER 000207961 EM64L-G09RevD.01 10-Nov-2017 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 144.22539999999998 0 1 AuxInfo=1/0/N:9,4,5,6,8,7,3,1,2/E:(2,3,4)/CRV:1.3,5.3/rA:25SSiCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s1;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19887.inp" -scrdir="/scratch/" chk=000207961.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 000207961 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 32 28 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 7 8 3 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 21 22 9 23 24 25 1.8405 1.7604 1.8914 1.8674 1.8674 1.869 1.5115 1.1174 1.1175 1.1002 1.0995 1.1003 1.1003 1.0995 1.1002 1.0998 1.0998 1.1006 1.106 1.106 1.3281 1.0874 1.082 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 4 4 5 2 2 2 7 7 10 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 1 3 3 21 1 1 9 8 8 24 1 2 2 2 2 2 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 9 9 9 8 4 5 6 5 6 6 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 21 22 21 22 22 9 23 23 24 25 25 103.4271 110.0114 110.0127 107.204 109.8701 109.8535 109.8504 115.772 106.3155 106.3089 111.1211 111.1215 105.5546 111.1652 111.3792 110.8763 107.7934 107.736 107.7256 110.866 111.3887 111.1662 107.7257 107.737 107.792 111.5101 111.5094 110.5686 107.8259 107.6242 107.6239 105.298 109.1802 109.182 112.5501 112.551 107.9915 119.0772 117.1454 123.7773 122.9469 124.308 112.7451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 10 10 10 11 11 11 1 1 23 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 7 7 7 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 3 21 22 9 23 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 21 22 1 21 22 1 21 22 24 25 24 25 179.992 -58.9375 58.9195 179.9917 -0.01 -60.5891 63.3464 175.48 60.5838 -175.4807 -63.3471 179.9959 -56.0687 56.065 -56.8259 63.4043 -176.6463 -178.0842 -57.854 62.0954 60.9603 -178.8094 -58.8601 176.6562 -63.3948 56.8407 -62.0862 57.8627 178.0982 58.8711 178.82 -60.9445 -60.3209 60.2759 179.977 -179.8373 -59.2405 60.4606 59.1953 179.7921 -60.5067 -179.9924 61.1661 -61.1484 58.6129 -60.2285 177.457 -58.6064 -177.4478 60.2377 179.9976 -0.0015 -0.0007 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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= 4465 NPrTT= 20738 LenC2= 4113 LenP2D= 13072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.49D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00614 0.00855 0.00894 0.01175 0.01199 0.01199 0.02387 0.03039 0.03040 0.03718 0.04250 0.05130 0.05181 0.05366 0.05559 0.05614 0.06009 0.06017 0.06056 0.06063 0.06100 0.06104 0.08764 0.10320 0.12454 0.13502 0.13628 0.14468 0.14648 0.15882 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16040 0.16232 0.17752 0.20284 0.20541 0.21395 0.21452 0.22061 0.22436 0.23040 0.26981 0.30197 0.31807 0.31825 0.32601 0.33027 0.33177 0.33628 0.33649 0.33659 0.33661 0.33687 0.33708 0.33728 0.33741 0.34055 0.35259 0.35800 0.36460 0.61765 RFO step: Lambda=-7.48875265D-07. 1 2 3 0.00219964 0.00000247 0.00000000 0.00000126 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.60854 3.44157 3.65633 3.62258 3.62154 3.61955 2.89881 2.09527 2.09523 2.08978 2.08976 2.08975 2.08980 2.08980 2.08971 2.08948 2.08945 2.08963 2.08613 2.08620 2.56350 2.07464 2.06955 2.06958 1.73739 1.91321 1.91525 1.88167 1.91490 1.91913 1.91942 1.99025 1.88649 1.88685 1.91717 1.91824 1.86000 1.93839 1.94732 1.93287 1.88315 1.88106 1.87838 1.93168 1.94791 1.93958 1.87799 1.88060 1.88337 1.93873 1.93825 1.93749 1.88303 1.88213 1.88181 1.91506 1.86827 1.86989 1.94767 1.94855 1.91105 2.17344 1.99263 2.11711 2.09710 2.13953 2.04656 -3.12523 -1.00895 1.03962 3.13244 -0.00917 -1.04761 1.08968 3.09664 1.05648 -3.08941 -1.08246 -3.13640 -0.99910 1.00785 -1.00269 1.09907 -3.09214 -3.10699 -1.00523 1.08675 1.06300 -3.11843 -1.02645 3.09268 -1.09945 1.00381 -1.08744 1.00361 3.10688 1.02558 3.11664 -1.06329 -1.04900 1.04673 3.14010 -3.13403 -1.03830 1.05506 1.03867 3.13440 -1.05542 3.13558 1.06779 -1.07725 1.01518 -1.05261 3.08554 -1.02594 -3.09372 1.04442 3.14126 -0.00043 -0.00031 3.14119 0.00021 -0.00017 0.00003 -0.00007 -0.00006 -0.00008 -0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00016 -0.00005 -0.00003 0.00009 0.00005 -0.00001 -0.00005 -0.00014 0.00004 0.00004 0.00006 0.00005 -0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00005 0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00005 0.00000 -0.00004 -0.00002 -0.00002 0.00004 -0.00006 -0.00006 0.00005 0.00004 -0.00002 -0.00006 0.00005 0.00002 0.00011 0.00005 -0.00016 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00123 -0.00054 -0.00014 -0.00052 -0.00051 -0.00052 -0.00097 -0.00005 -0.00006 -0.00013 -0.00015 -0.00013 -0.00011 -0.00016 -0.00012 -0.00009 -0.00009 -0.00018 -0.00005 -0.00004 -0.00020 -0.00008 -0.00007 -0.00015 0.00028 -0.00031 -0.00024 0.00061 0.00003 0.00007 -0.00016 -0.00091 0.00033 0.00032 0.00010 0.00006 0.00017 0.00010 -0.00008 -0.00008 0.00004 -0.00002 0.00004 -0.00007 0.00008 0.00006 0.00000 -0.00006 -0.00001 -0.00007 0.00001 0.00004 -0.00003 0.00002 0.00002 0.00024 -0.00038 -0.00036 0.00007 0.00005 0.00034 -0.00002 -0.00043 0.00045 0.00027 0.00030 -0.00057 0.00023 0.00022 0.00025 -0.00035 -0.00016 0.00078 0.00054 0.00108 0.00048 0.00024 0.00078 0.00051 0.00027 0.00081 -0.00041 -0.00034 -0.00040 0.00006 0.00012 0.00007 0.00019 0.00026 0.00020 0.00035 0.00035 0.00043 -0.00016 -0.00016 -0.00008 -0.00016 -0.00016 -0.00007 0.00017 0.00010 0.00016 0.00014 0.00007 0.00014 0.00016 0.00009 0.00015 -0.00001 0.00026 -0.00028 0.00012 0.00039 -0.00015 -0.00019 0.00009 -0.00045 0.00020 0.00005 -0.00001 -0.00015 0.00055 -0.00029 0.00035 0.00001 0.00002 -0.00009 0.00035 0.00000 0.00001 0.00008 0.00010 0.00010 0.00010 0.00010 0.00009 0.00007 0.00007 0.00012 0.00001 0.00001 0.00005 0.00000 0.00011 0.00017 0.00017 -0.00033 -0.00032 0.00078 0.00005 0.00007 -0.00024 -0.00046 -0.00003 -0.00008 0.00045 0.00040 -0.00029 0.00020 0.00017 0.00013 -0.00013 -0.00019 -0.00021 0.00011 0.00033 0.00008 -0.00019 -0.00020 -0.00016 0.00017 0.00036 -0.00007 -0.00018 -0.00016 -0.00014 -0.00002 -0.00074 -0.00075 0.00076 0.00072 -0.00009 -0.00022 0.00046 -0.00024 0.00050 0.00015 -0.00064 -0.00112 -0.00065 -0.00151 0.00052 -0.00015 0.00134 0.00160 0.00120 0.00100 0.00125 0.00085 0.00099 0.00124 0.00084 -0.00040 -0.00032 -0.00039 0.00017 0.00025 0.00018 0.00039 0.00047 0.00041 0.00038 0.00042 0.00050 -0.00020 -0.00015 -0.00008 -0.00024 -0.00019 -0.00012 0.00034 0.00047 0.00048 0.00024 0.00036 0.00037 0.00028 0.00041 0.00042 0.00007 0.00053 -0.00043 0.00009 0.00055 -0.00041 -0.00006 0.00040 -0.00056 -0.00066 -0.00024 0.00005 0.00047 0.00178 -0.00083 0.00021 -0.00050 -0.00049 -0.00060 -0.00062 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 -0.00001 -0.00006 -0.00003 -0.00002 -0.00002 -0.00006 -0.00004 -0.00002 -0.00016 -0.00009 0.00004 0.00002 0.00045 -0.00064 -0.00056 0.00139 0.00009 0.00013 -0.00040 -0.00137 0.00030 0.00024 0.00055 0.00046 -0.00012 0.00030 0.00009 0.00006 -0.00010 -0.00021 -0.00018 0.00003 0.00041 0.00014 -0.00019 -0.00026 -0.00017 0.00011 0.00037 -0.00004 -0.00021 -0.00014 -0.00012 0.00022 -0.00111 -0.00111 0.00083 0.00077 0.00025 -0.00024 0.00002 0.00021 0.00076 0.00045 -0.00121 -0.00089 -0.00043 -0.00127 0.00017 -0.00031 0.00212 0.00213 0.00227 0.00148 0.00149 0.00163 0.00150 0.00151 0.00165 -0.00081 -0.00066 -0.00079 0.00022 0.00037 0.00025 0.00058 0.00073 0.00061 0.00072 0.00077 0.00093 -0.00036 -0.00031 -0.00015 -0.00040 -0.00035 -0.00019 0.00052 0.00057 0.00064 0.00038 0.00043 0.00051 0.00045 0.00050 0.00057 0.00006 0.00079 -0.00071 0.00021 0.00094 -0.00055 -0.00024 0.00049 -0.00101 -0.00046 -0.00019 0.00004 0.00031 3.61032 3.44074 3.65653 3.62207 3.62105 3.61895 2.89819 2.09522 2.09518 2.08972 2.08971 2.08972 2.08980 2.08975 2.08968 2.08947 2.08943 2.08957 2.08609 2.08618 2.56334 2.07456 2.06959 2.06960 1.73784 1.91257 1.91469 1.88306 1.91499 1.91926 1.91902 1.98888 1.88679 1.88709 1.91772 1.91870 1.85988 1.93869 1.94742 1.93293 1.88305 1.88085 1.87821 1.93171 1.94832 1.93973 1.87779 1.88034 1.88320 1.93884 1.93862 1.93746 1.88282 1.88199 1.88169 1.91527 1.86715 1.86878 1.94850 1.94932 1.91131 2.17321 1.99265 2.11733 2.09786 2.13998 2.04535 -3.12611 -1.00938 1.03836 3.13261 -0.00948 -1.04549 1.09182 3.09891 1.05796 -3.08792 -1.08083 -3.13489 -0.99759 1.00950 -1.00350 1.09841 -3.09292 -3.10676 -1.00486 1.08700 1.06358 -3.11770 -1.02585 3.09340 -1.09868 1.00474 -1.08780 1.00330 3.10672 1.02518 3.11629 -1.06348 -1.04848 1.04730 3.14074 -3.13365 -1.03787 1.05557 1.03911 3.13489 -1.05485 3.13564 1.06858 -1.07796 1.01539 -1.05167 3.08498 -1.02618 -3.09324 1.04342 3.14080 -0.00062 -0.00026 3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000048 0.006609 0.002200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.168523e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 7 8 3 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 21 22 9 23 24 25 1.9096 1.8212 1.9348 1.917 1.9164 1.9154 1.534 1.1088 1.1087 1.1059 1.1059 1.1059 1.1059 1.1059 1.1058 1.1057 1.1057 1.1058 1.1039 1.104 1.3565 1.0979 1.0952 1.0952 -DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-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 7 3 3 3 4 4 5 2 2 2 7 7 10 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 1 3 3 21 1 1 9 8 8 24 1 2 2 2 2 2 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 9 9 9 8 4 5 6 5 6 6 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 21 22 21 22 22 9 23 23 24 25 25 99.5451 109.6189 109.7355 107.8117 109.7158 109.9578 109.9746 114.0331 108.0877 108.1086 109.8457 109.9071 106.5703 111.0616 111.5734 110.7455 107.8963 107.7766 107.6234 110.677 111.607 111.1298 107.6006 107.7504 107.9092 111.0813 111.0536 111.0101 107.8895 107.838 107.8198 109.7248 107.0439 107.137 111.593 111.6439 109.4954 124.5292 114.1691 121.3017 120.1547 122.5862 117.2591 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0002 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 8 8 8 7 7 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 10 10 10 11 11 11 1 1 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 7 7 7 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 3 21 22 9 23 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 21 22 1 21 22 1 21 22 24 25 24 -179.0622 -57.8086 59.5661 179.4758 -0.5257 -60.0236 62.4342 177.4242 60.532 -177.0102 -62.0202 -179.7022 -57.2444 57.7456 -57.4496 62.9723 -177.1664 -178.0172 -57.5953 62.2661 60.9053 -178.6728 -58.8114 177.1973 -62.994 57.514 -62.3059 57.5028 178.0108 58.7615 178.5702 -60.9218 -60.1032 59.9732 179.9143 -179.5668 -59.4904 60.4507 59.5112 179.5876 -60.4713 179.6553 61.1799 -61.7218 58.1653 -60.3101 176.7883 -58.7819 -177.2573 59.841 179.9809 -0.0246 -0.0175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.22539999999998 AuxInfo=1/0/N:9,4,5,6,8,7,3,1,2/E:(2,3,4)/CRV:1.3,5.3/rA:25SSiCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s1;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.477728 0.000000 2.672073 1.891449 0.000000 5.228716 1.867421 3.079332 0.000000 5.228587 1.867422 3.079357 3.056974 0.000000 5.659314 1.869044 3.026905 3.057990 3.057932 0.000000 1.840517 2.889312 1.511466 3.570305 3.570284 4.418103 0.000000 1.760398 5.715821 4.130669 6.172417 6.172163 7.154301 2.826876 0.000000 2.671220 6.962972 5.279311 7.442798 7.442579 8.299800 4.090875 1.328122 0.000000 2.840659 2.452298 1.117437 3.260578 4.008951 3.131740 2.179542 4.412657 5.439976 0.000000 2.840607 2.452211 1.117451 4.008881 3.260513 3.131602 2.179558 4.412534 5.439894 1.779621 0.000000 5.252286 2.486219 3.270328 1.100193 4.018096 3.286124 3.837428 6.269126 7.461593 3.067265 4.254633 0.000000 5.031050 2.488584 3.328317 1.099480 3.262856 4.020549 3.327547 5.678180 6.964757 3.644744 4.333333 1.777239 0.000000 6.299234 2.482394 4.038917 1.100287 3.290573 3.264183 4.597942 7.221361 8.506533 4.244970 4.859809 1.777241 1.776548 0.000000 6.299087 2.482269 4.038872 3.290345 1.100304 3.264049 4.597860 7.221099 8.506307 4.859796 4.244894 4.304218 3.587026 3.145748 0.000000 5.030944 2.488702 3.328406 3.263071 1.099465 4.020569 3.327593 5.677930 6.964538 4.333473 3.644697 4.271125 3.087396 3.587456 1.776550 0.000000 5.252286 2.486233 3.270496 4.018107 1.100192 3.285936 3.837592 6.268958 7.461479 4.254797 3.067338 4.885459 4.270977 4.304395 1.777265 1.777209 0.000000 5.715223 2.492025 3.240290 4.021679 3.276968 1.099769 4.672688 7.281579 8.359873 3.443479 2.948341 4.296241 4.892222 4.279117 3.566113 4.294743 3.125786 0.000000 5.714836 2.492018 3.239891 3.277400 4.021630 1.099771 4.672411 7.281338 8.359568 2.948056 3.442781 3.126387 4.295087 3.566716 4.279125 4.892284 4.295921 1.777499 0.000000 6.662940 2.479946 3.996914 3.273212 3.273528 1.100621 5.287036 8.082462 9.270971 4.151230 4.151270 3.600021 4.278936 3.098045 3.098296 4.279251 3.600322 1.775902 1.775901 0.000000 2.438917 3.142132 2.188591 3.190273 3.955795 4.784022 1.106004 3.000551 4.276707 2.557345 3.118462 3.359230 2.713896 4.239701 4.858368 3.590357 4.475326 5.255386 4.943298 5.552179 0.000000 2.438939 3.141994 2.188599 3.955618 3.190104 4.783904 1.106000 3.000417 4.276670 3.118452 2.557428 4.475006 3.590034 4.858290 4.239495 2.713718 3.359345 4.943347 5.255025 5.552163 1.789453 0.000000 2.455207 5.601492 4.284222 5.871483 5.871120 7.221757 2.807126 1.087357 2.133552 4.712284 4.712091 6.083481 5.217938 6.862657 6.862289 5.217567 6.083156 7.442731 7.442627 8.056239 2.744034 2.743697 0.000000 3.697295 7.834388 6.233673 8.202737 8.202460 9.260525 4.945100 2.120776 1.081993 6.435141 6.435026 8.250535 7.620561 9.243511 9.243229 7.620276 8.250335 9.349571 9.349328 10.200640 5.012903 5.012807 2.521113 0.000000 2.867081 7.338381 5.535028 7.942473 7.942337 8.487260 4.568383 2.134428 1.082332 5.561132 5.561115 7.876410 7.586929 9.027034 9.026890 7.586794 7.876415 8.463975 8.463559 9.513265 4.876226 4.876299 3.114094 1.802138 0.000000 2.6508913 0.4083339 0.4001647 -9.88096 -9.86679 -9.86679 -9.86559 -7.67828 -5.70136 -5.69583 -5.68759 -5.04927 -3.45950 -3.45931 -3.45926 -0.75630 -0.70159 -0.65341 -0.61778 -0.61438 -0.61355 -0.54490 -0.50045 -0.43432 -0.41626 -0.41340 -0.38506 -0.36832 -0.36639 -0.36592 -0.35301 -0.34692 -0.33851 -0.33797 -0.32754 -0.31813 -0.27361 -0.27323 -0.26472 -0.26389 -0.24766 -0.17372 -0.01619 0.01160 0.06182 0.06676 0.07588 0.07790 0.09096 0.09574 0.12802 0.12957 0.13384 0.14069 0.14288 0.14933 0.16091 0.17368 0.17942 0.18445 0.19212 0.19680 0.21208 0.21353 0.22329 0.22679 0.24264 0.25138 0.25533 0.27545 0.27981 0.28888 0.29058 0.29985 0.30662 0.31162 0.32109 0.34776 0.35753 0.37065 0.40036 0.40309 0.41659 0.43842 0.47790 0.49234 0.51152 0.52782 0.53262 0.53760 0.56746 0.60180 0.60915 0.61444 0.73845 0.78577 0.84182 0.85143 0.89731 0.89950 0.91008 0.92438 0.94981 1.01208 1.02822 1.03916 1.05155 1.10209 1.10545 1.11684 1.12290 1.14128 1.16644 1.16875 1.19032 1.19972 1.22194 1.29392 1.38305 5.03230 5.03662 5.07640 5.13868 5.16018 5.31175 5.64481 7.39831 22.37887 22.53610 22.59797 22.61500 22.62285 22.66201 22.69905 143.01070 191.64604 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 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 -88.07439 -65.42429 -9.92644 -9.91705 -9.88285 -9.88096 -9.86679 -9.86679 -9.86559 -7.67828 -5.70136 -5.69583 -5.68759 -5.04927 -3.45950 -3.45931 -3.45926 -0.75630 -0.70159 -0.65341 -0.61778 -0.61438 -0.61355 -0.54490 -0.50045 -0.43432 -0.41626 -0.41340 -0.38506 -0.36832 -0.36639 -0.36592 -0.35301 -0.34692 -0.33851 -0.33797 -0.32754 -0.31813 -0.27361 -0.27323 -0.26472 -0.26389 -0.24766 -0.17372 -0.01619 0.01160 0.06182 0.06676 0.07588 0.07790 0.09096 0.09574 0.12802 0.12957 0.13384 0.14069 0.14288 0.14933 0.16091 0.17368 0.17942 0.18445 0.19212 0.19680 0.21208 0.21353 0.22329 0.22679 0.24264 0.25138 0.25533 0.27545 0.27981 0.28888 0.29058 0.29985 0.30662 0.31162 0.32109 0.34776 0.35753 0.37065 0.40036 0.40309 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0.00120 1.33507 -0.01117 0.40245 0.23306 -0.00001 -0.00533 0.00984 0.00000 0.00412 0.03552 0.01544 0.04027 0.02842 0.00283 0.00014 0.00000 0.00030 0.00167 0.00453 0.00231 0.00735 0.00026 0.00004 0.00000 -0.00020 0.00032 0.00180 -0.00001 -0.00001 0.00000 0.00341 -0.00045 0.00072 0.00000 0.00050 0.00023 -0.00008 0.00000 -0.00240 0.01819 0.01194 -0.02617 0.00002 -0.00214 0.01144 -0.05244 -0.02328 -0.00001 0.00685 -0.06198 -0.04738 0.05598 -0.00006 0.03050 -0.00001 0.03905 0.00002 -0.10460 0.00001 -0.08265 0.00053 -0.00288 0.00000 -0.00453 0.00001 -0.00001 0.02090 0.18163 0.01593 0.00033 -0.17409 -0.19957 0.22087 -0.59453 0.00396 0.14435 -0.00063 -0.02789 0.21308 -0.40404 -0.01726 0.00002 -0.12031 -0.00036 0.34297 -0.59084 -0.00575 -1.54768 0.00121 -0.30874 -0.00028 -0.19326 0.17328 0.00025 0.13555 -0.00061 -0.16901 0.88290 0.00139 -0.02956 -0.00054 -0.23338 -0.89600 -0.71466 -0.00160 -0.00024 -2.73600 -1.00825 0.00006 -0.84960 0.12372 0.86669 -0.00068 0.31040 -0.84120 -0.68202 -0.00043 -0.18972 -0.37702 0.70219 0.22625 -0.95747 -0.00122 0.40946 -0.27688 -0.47657 -0.00001 -0.26372 0.00014 -0.44926 -0.51517 0.00269 -0.20872 0.00056 -0.48724 -0.57655 0.00182 -0.00263 -2.81899 0.08810 -2.02902 -1.41066 0.00001 0.02104 -0.01078 0.00002 -0.09100 0.04309 -0.04499 -0.28152 -0.05205 -0.00268 -0.00288 0.00000 0.00321 -0.02076 -0.06009 -0.00714 -0.05625 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74103 1.22738 0.97716 1.00870 1.07686 0.85600 1.78933 1.79706 1.81074 0.21181 0.21103 0.20919 0.59068 0.68481 0.85493 0.27130 0.53990 0.92033 0.74952 1.22059 0.89589 1.08517 0.79836 0.25940 1.97532 1.97609 1.97614 0.01012 0.00970 0.00977 0.44016 0.44854 0.44687 0.14320 0.11816 0.13461 1.17417 0.81434 0.69448 0.79030 0.91752 0.89294 0.90815 0.17056 0.18911 0.19808 1.17412 0.81442 0.70367 0.82471 0.90815 0.92132 0.94665 0.23396 0.23999 0.26737 1.17412 0.81442 0.70370 0.82463 0.90809 0.92853 0.93949 0.23381 0.24673 0.26067 1.17413 0.81442 0.70415 0.82308 0.92977 0.93599 0.90915 0.25122 0.25574 0.22687 1.17429 0.81420 0.71562 0.78033 0.82128 0.89002 0.95129 0.07105 0.14844 0.31738 1.17442 0.81423 0.76838 0.51931 0.92211 0.91340 0.79032 0.00480 0.12675 0.28269 1.17434 0.81436 0.74851 0.53939 0.92843 0.93880 0.78757 0.09955 0.22324 0.27069 0.50129 0.25852 0.50128 0.25853 0.50460 0.25752 0.50551 0.26061 0.50459 0.25639 0.50459 0.25643 0.50552 0.26063 0.50461 0.25754 0.50498 0.25792 0.50499 0.25795 0.50458 0.26049 0.51070 0.22276 0.51071 0.22276 0.51384 0.23839 0.51678 0.26103 0.51711 0.25312 -1.6183 1.3496 0.0978 2.1095 -72.9543 -72.0491 -75.4036 2.9070 0.2406 0.2528 0.5147 1.4199 -1.9346 2.9070 0.2406 0.2528 26.4740 7.8174 1.2605 13.1315 9.8949 1.4916 -2.8024 -2.9240 1.7230 1.2319 -3151.8320 -426.4620 -361.0858 15.8320 -2.7033 54.3710 -1.9267 1.8648 -2.5990 -612.6078 -665.9249 -133.2985 3.8285 -2.1489 30.3704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.22539999999998 AuxInfo=1/0/N:9,4,5,6,8,7,3,1,2/E:(2,3,4)/CRV:1.3,5.3/rA:25SSiCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s1;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.637488 0.000000 2.824313 1.934845 0.000000 5.350167 1.916986 3.147886 0.000000 5.362686 1.916438 3.149697 3.134694 0.000000 5.915385 1.915384 3.111198 3.138485 3.138358 0.000000 1.909556 2.917920 1.533982 3.599453 3.607400 4.504646 0.000000 1.821198 5.758637 4.236223 6.129015 6.158450 7.321605 2.848952 0.000000 2.820939 7.094813 5.496315 7.445097 7.481540 8.603085 4.177713 1.356543 0.000000 2.977998 2.510998 1.108771 3.339517 4.089613 3.250322 2.176534 4.526429 5.689926 0.000000 2.984700 2.511277 1.108746 4.088723 3.338532 3.255010 2.177303 4.542104 5.710347 1.777608 0.000000 5.391060 2.534057 3.338899 1.105861 4.099774 3.362957 3.877451 6.267986 7.521306 3.154469 4.334344 0.000000 5.101044 2.541003 3.393517 1.105854 3.338478 4.106768 3.347245 5.562013 6.856474 3.706106 4.397580 1.788139 0.000000 6.425839 2.529733 4.111905 1.105850 3.364676 3.340458 4.629003 7.163083 8.485693 4.335226 4.951696 1.786775 1.785024 0.000000 6.436426 2.528314 4.112728 3.363852 1.105875 3.338877 4.635212 7.189179 8.518807 4.951052 4.334570 4.381841 3.657937 3.220519 0.000000 5.115844 2.540973 3.396467 3.338131 1.105877 4.106895 3.357242 5.596126 6.897806 4.401356 3.704487 4.351328 3.165011 3.657497 1.784803 0.000000 5.411558 2.534461 3.342807 4.100395 1.105827 3.364053 3.889889 6.314010 7.578849 4.335939 3.155543 4.972671 4.351830 4.383225 1.786469 1.788276 0.000000 5.985995 2.532752 3.316910 4.102993 3.351197 1.105707 4.761217 7.489062 8.724813 3.550762 3.076812 4.374559 4.979354 4.358869 3.637467 4.374858 3.202691 0.000000 5.979063 2.532364 3.315349 3.350551 4.102511 1.105692 4.757159 7.474676 8.706436 3.070265 3.555467 3.200695 4.373694 3.638239 4.357009 4.979101 4.375527 1.787804 0.000000 6.909761 2.531837 4.085758 3.357948 3.358150 1.105782 5.371969 8.218239 9.529306 4.273813 4.278232 3.678805 4.369548 3.184552 3.183210 4.369495 3.680086 1.787293 1.787073 0.000000 2.469982 3.141780 2.195030 3.177630 3.975888 4.835683 1.103932 2.957473 4.268077 2.539239 3.106469 3.359415 2.698839 4.230096 4.874479 3.613442 4.510908 5.309869 4.993126 5.602211 0.000000 2.471334 3.147357 2.195697 3.973445 3.192972 4.842830 1.103971 2.975669 4.289235 3.106255 2.537952 4.504053 3.607124 4.874851 4.244760 2.715093 3.379042 5.003971 5.312537 5.610586 1.803014 0.000000 2.481790 5.475845 4.256178 5.663199 5.693175 7.202926 2.733413 1.097854 2.143127 4.693456 4.706718 5.926131 4.952787 6.629626 6.656301 4.988553 5.971742 7.464572 7.450912 7.999349 2.615695 2.635820 0.000000 3.824531 7.831473 6.364551 8.041198 8.082874 9.442400 4.949706 2.128888 1.095161 6.613941 6.635784 8.164291 7.337293 9.039189 9.077685 7.384656 8.229551 9.608866 9.588297 10.319145 4.909380 4.933597 2.477083 0.000000 3.034157 7.600770 5.852250 8.071958 8.107254 8.949147 4.715066 2.154035 1.095175 5.920961 5.942308 8.061095 7.589360 9.144857 9.177020 7.628754 8.117623 8.991879 8.973220 9.936739 4.923055 4.941928 3.129973 1.870150 0.000000 2.4483174 0.3934887 0.3835355 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= 135 135 135 135 135 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 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= 4465 NPrTT= 20738 LenC2= 4093 LenP2D= 12938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.79D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -962.834175099875 -962.955716578177 -0.121541478302 -963.222792857159 -0.267076278982 -963.219821043057 0.002971814102 -963.238419796568 -0.018598753511 -963.239054011727 -0.000634215159 -963.239065703474 -0.000011691747 -963.239067932864 -0.000002229390 -963.239301914404 -0.000233981540 -963.239302094060 -0.000000179656 -963.239302079633 0.000000014427 -963.239302137170 -0.000000057537 -963.239302137896 -0.000000000726 -963.239302138016 -0.000000000120 -963.239302138029 -0.000000000013 -963.239302138042 -0.000000000013 -963.239302138 16 9.602681187504e+02 -3.478532286972e+03 9.530072404516e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.36697329e-01 5.30987680e-01 3.84705993e-02 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 16 14 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003959585 -0.022808742 -0.001748896 0.001841255 -0.002309884 -0.000346496 -0.009877374 -0.014465877 -0.001089215 -0.001367335 0.005682640 0.009952872 -0.001289997 0.007128516 -0.009055973 -0.008533458 -0.007522754 -0.000508447 -0.002487043 0.012434413 0.000940274 -0.009923383 0.009618382 0.000690913 0.035159637 -0.000015056 0.000102659 0.003125013 0.003485771 -0.003304962 0.003030093 0.002931931 0.003811214 0.000287518 -0.001564836 0.003401498 0.002022651 0.003662663 0.001406820 -0.003054728 0.001885407 0.001122571 -0.003023393 0.001973695 -0.000829282 0.002036938 0.003775739 -0.000743583 0.000276345 -0.001016410 -0.003595725 0.000047072 -0.002391410 -0.003074198 0.000084038 -0.002743217 0.002671315 -0.003862739 0.000101452 0.000023749 -0.001146496 -0.001409646 0.000204458 -0.001160971 -0.001416973 -0.000408345 -0.000340740 0.005800323 0.000431772 0.004639476 0.009943029 0.000771828 -0.002522794 -0.010759155 -0.000826820 0.035159637 0.006664878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -963.249892626230 -963.249915571608 -0.000022945378 -963.249914049597 0.000001522011 -963.249916567455 -0.000002517859 -963.249916602996 -0.000000035541 -963.249916610606 -0.000000007610 -963.249916611330 -0.000000000724 -963.249916611360 -0.000000000030 -963.249916611357 0.000000000003 -963.249916611 9 9.596243584964e+02 -3.450951136977e+03 9.395434727957e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -88.078825 -65.438425 -9.930899 -9.924024 -9.889266 -9.888437 -9.873907 -9.873906 -9.873212 -7.680018 -5.703066 -5.698302 -5.689512 -5.059538 -3.470071 -3.469767 -3.469747 -0.738502 -0.691777 -0.646906 -0.617839 -0.612688 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74106 1.22734 0.97779 1.00845 1.07739 0.87818 1.78872 1.79576 1.81067 0.21218 0.21150 0.20945 0.57814 0.66331 0.85038 0.31006 0.54657 0.93539 0.74953 1.22058 0.89615 1.08523 0.79880 0.31034 1.97423 1.97496 1.97501 0.01067 0.01031 0.01034 0.43090 0.43858 0.43777 0.14518 0.12400 0.13740 1.17421 0.81434 0.69606 0.79752 0.88912 0.89533 0.91431 0.15300 0.19829 0.20403 1.17417 0.81446 0.70255 0.83259 0.90409 0.91362 0.93009 0.23447 0.24394 0.27187 1.17417 0.81446 0.70258 0.83261 0.90415 0.91849 0.92538 0.23434 0.25160 0.26410 1.17417 0.81445 0.70318 0.83073 0.92152 0.92076 0.90590 0.25907 0.25504 0.22735 1.17437 0.81420 0.71618 0.78721 0.79635 0.87503 0.95043 0.08291 0.16725 0.28967 1.17452 0.81427 0.76498 0.54320 0.92016 0.87293 0.77795 0.00927 0.11719 0.29244 1.17439 0.81439 0.74839 0.56009 0.91183 0.93315 0.77877 0.09071 0.22192 0.27920 0.50469 0.25715 0.50478 0.25700 0.50278 0.26074 0.50336 0.26424 0.50283 0.25964 0.50282 0.25971 0.50333 0.26409 0.50278 0.26073 0.50295 0.26151 0.50296 0.26149 0.50274 0.26270 0.51142 0.22385 0.51140 0.22371 0.51119 0.25904 0.51041 0.27292 0.51102 0.26232 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 S Si C C C C C C C H H H H H H H H H H H H H H H H 0.177684 1.270024 -0.736207 -1.021870 -1.021870 -1.012159 -0.653618 -0.286901 -0.512830 0.238163 0.238225 0.236484 0.232404 0.237530 0.237475 0.232585 0.236489 0.235543 0.235557 0.234570 0.264731 0.264891 0.229768 0.216667 0.226664 0.00000 -7.49265563e-01 5.47480945e-01 4.40017485e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9044 1.3916 0.1118 2.3613 -73.3590 -72.5209 -75.6640 3.5179 0.4033 0.2403 0.4890 1.3270 -1.8160 3.5179 0.4033 0.2403 21.9570 16.6155 2.5949 10.1329 15.7106 2.8366 -5.6904 -0.0865 2.2612 1.1907 -3281.9542 -459.5326 -373.7923 19.5434 -1.0549 56.0688 -3.4696 -0.7233 -4.4212 -632.1816 -690.3933 -141.1102 4.7906 -1.9343 28.1421 0 -963.2499166 3.799E-9 9.222E-5 0.3635515,0.9866016,-1.3501531,2.6154364,0.2998726,0.1786485 C01 [X(C7H16S1Si1)] -0.7492656 0.5474809 0.0440017 @ 0.000327961 0.000091986 0.000007788 -0.000127911 -0.000030199 0.000019489 0.000212694 0.000053642 0.000016909 0.000060343 -0.000077194 -0.000108759 0.000039294 -0.000112741 0.000100119 0.000070421 0.000146794 0.000021087 -0.000489857 0.000067802 0.000016568 -0.000113742 -0.000119338 -0.000005359 -0.000238957 0.000041352 -0.000004981 -0.000021282 -0.000030574 -0.000031858 -0.000009691 -0.000017344 0.000020705 -0.000005153 0.000034851 0.000019600 -0.000010761 0.000014753 0.000012205 0.000004639 0.000013342 0.000020613 -0.000004374 0.000004920 -0.000024505 -0.000018632 0.000007416 -0.000039133 -0.000012021 0.000010249 -0.000015118 -0.000016491 -0.000027674 0.000018722 -0.000030632 -0.000018411 0.000003120 -0.000003043 -0.000013392 0.000000223 0.000072448 0.000003051 -0.000004241 0.000068392 -0.000002296 -0.000006045 0.000020044 -0.000008110 -0.000015399 0.000120100 -0.000055105 -0.000019518 0.000106212 0.000022219 -0.000002230 144.22539999999998 AuxInfo=1/0/N:9,4,5,6,8,7,3,1,2/E:(2,3,4)/CRV:1.3,5.3/rA:25SSiCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s1;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000207961 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H16SSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.22539999999998 0 1 AuxInfo=1/0/N:9,4,5,6,8,7,3,1,2/E:(2,3,4)/CRV:1.3,5.3/rA:25SSiCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s1;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20306.inp" -scrdir="/scratch/" chk=000207961-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 000207961 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 32 28 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 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| 0.000542 0.000104 0.123684 0.033708 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.970820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 588.5333641549 138 304 138 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 144.22539999999998 AuxInfo=1/0/N:9,4,5,6,8,7,3,1,2/E:(2,3,4)/CRV:1.3,5.3/rA:25SSiCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s1;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.637489 0.000000 2.824313 1.934845 0.000000 5.350167 1.916986 3.147886 0.000000 5.362686 1.916439 3.149698 3.134695 0.000000 5.915385 1.915384 3.111198 3.138485 3.138359 0.000000 1.909557 2.917920 1.533981 3.599453 3.607401 4.504646 0.000000 1.821198 5.758638 4.236224 6.129015 6.158450 7.321605 2.848953 0.000000 2.820939 7.094814 5.496315 7.445097 7.481540 8.603085 4.177713 1.356543 0.000000 2.977998 2.510998 1.108771 3.339518 4.089613 3.250321 2.176534 4.526430 5.689926 0.000000 2.984701 2.511278 1.108747 4.088724 3.338532 3.255010 2.177303 4.542104 5.710347 1.777608 0.000000 5.391060 2.534056 3.338899 1.105861 4.099774 3.362956 3.877450 6.267985 7.521305 3.154469 4.334344 0.000000 5.101044 2.541003 3.393517 1.105854 3.338478 4.106768 3.347245 5.562013 6.856474 3.706106 4.397580 1.788138 0.000000 6.425839 2.529733 4.111905 1.105850 3.364677 3.340458 4.629002 7.163083 8.485692 4.335226 4.951696 1.786774 1.785024 0.000000 6.436426 2.528313 4.112728 3.363852 1.105874 3.338877 4.635212 7.189179 8.518807 4.951052 4.334570 4.381841 3.657937 3.220520 0.000000 5.115844 2.540973 3.396467 3.338132 1.105877 4.106895 3.357243 5.596126 6.897806 4.401356 3.704487 4.351328 3.165011 3.657497 1.784803 0.000000 5.411559 2.534462 3.342808 4.100396 1.105827 3.364054 3.889890 6.314011 7.578850 4.335939 3.155544 4.972671 4.351830 4.383226 1.786468 1.788276 0.000000 5.985994 2.532751 3.316909 4.102993 3.351196 1.105707 4.761216 7.489061 8.724812 3.550762 3.076811 4.374558 4.979354 4.358869 3.637466 4.374857 3.202691 0.000000 5.979064 2.532364 3.315349 3.350552 4.102512 1.105691 4.757159 7.474676 8.706437 3.070265 3.555468 3.200694 4.373694 3.638239 4.357009 4.979101 4.375527 1.787805 0.000000 6.909761 2.531837 4.085759 3.357948 3.358150 1.105783 5.371969 8.218239 9.529306 4.273813 4.278232 3.678805 4.369548 3.184552 3.183210 4.369496 3.680086 1.787294 1.787073 0.000000 2.469983 3.141780 2.195030 3.177630 3.975888 4.835683 1.103932 2.957473 4.268077 2.539239 3.106470 3.359414 2.698839 4.230095 4.874478 3.613441 4.510909 5.309869 4.993126 5.602212 0.000000 2.471335 3.147357 2.195697 3.973445 3.192972 4.842830 1.103972 2.975669 4.289235 3.106256 2.537953 4.504053 3.607124 4.874850 4.244760 2.715093 3.379042 5.003971 5.312537 5.610587 1.803014 0.000000 2.481790 5.475845 4.256178 5.663198 5.693175 7.202926 2.733413 1.097853 2.143127 4.693456 4.706718 5.926130 4.952787 6.629625 6.656301 4.988553 5.971742 7.464572 7.450912 7.999349 2.615695 2.635820 0.000000 3.824531 7.831473 6.364551 8.041197 8.082874 9.442399 4.949706 2.128887 1.095161 6.613941 6.635784 8.164291 7.337293 9.039189 9.077684 7.384655 8.229551 9.608865 9.588297 10.319145 4.909379 4.933597 2.477083 0.000000 3.034157 7.600770 5.852250 8.071958 8.107255 8.949147 4.715066 2.154035 1.095175 5.920961 5.942308 8.061094 7.589360 9.144857 9.177020 7.628754 8.117624 8.991879 8.973221 9.936739 4.923056 4.941928 3.129973 1.870151 0.000000 C7H16SSi 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 0 144.22539999999998 AuxInfo=1/0/N:9,4,5,6,8,7,3,1,2/E:(2,3,4)/CRV:1.3,5.3/rA:25SSiCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s1;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.4483169 0.3934887 0.3835355 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= 4465 NPrTT= 20738 LenC2= 4093 LenP2D= 12938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.79D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -962.864036073680 -962.969993017020 -0.105956943340 -963.228844589009 -0.258851571989 -963.226282037589 0.002562551420 -963.248422671330 -0.022140633742 -963.249575565737 -0.001152894407 -963.249596159444 -0.000020593707 -963.249599452164 -0.000003292721 -963.249954280779 -0.000354828614 -963.249954530056 -0.000000249278 -963.249954523508 0.000000006549 -963.249954637294 -0.000000113786 -963.249954641678 -0.000000004385 -963.249954642213 -0.000000000535 -963.249954642250 -0.000000000037 -963.249954642248 0.000000000002 -963.249954642 16 9.596242311645e+02 -3.450950924237e+03 9.395433742751e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348540. 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= 9591 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= 5.30D-15 1.28D-09 XBig12= 2.37D+02 9.68D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.30D-15 1.28D-09 XBig12= 4.36D+01 2.66D+00. 75 vectors produced by pass 2 Test12= 5.30D-15 1.28D-09 XBig12= 2.19D-01 7.38D-02. 75 vectors produced by pass 3 Test12= 5.30D-15 1.28D-09 XBig12= 5.13D-05 1.44D-03. 35 vectors produced by pass 4 Test12= 5.30D-15 1.28D-09 XBig12= 1.18D-08 3.19D-05. 2 vectors produced by pass 5 Test12= 5.30D-15 1.28D-09 XBig12= 1.87D-12 1.87D-07. 1 vectors produced by pass 6 Test12= 5.30D-15 1.28D-09 XBig12= 1.92D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 338 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.622 -6.794 104.532 0.429 0.087 87.495 264.404 -10.485 177.781 1.056 0.160 136.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT706.700S 2017-11-10T16:17:31.000+01:00 -88.07883 -65.43842 -9.93090 -9.92402 -9.88927 -9.88844 -9.87392 -9.87390 -9.87322 -7.68002 -5.70307 -5.69830 -5.68951 -5.05953 -3.47007 -3.46976 -3.46974 -0.73850 -0.69178 -0.64691 -0.61784 -0.61269 -0.61231 -0.54331 -0.49635 -0.42728 -0.41473 -0.40933 -0.37821 -0.36654 -0.36394 -0.36354 -0.35039 -0.34639 -0.33923 -0.33646 -0.33041 -0.32081 -0.27466 -0.26553 -0.26491 -0.26383 -0.24942 -0.17695 -0.02127 -0.00314 0.03854 0.06104 0.06654 0.06926 0.08125 0.09311 0.12318 0.12491 0.12643 0.12950 0.14493 0.14513 0.15516 0.16757 0.17673 0.18011 0.18678 0.19240 0.20732 0.20759 0.21378 0.22091 0.24429 0.24679 0.25177 0.26818 0.27587 0.28173 0.28949 0.29094 0.30428 0.31245 0.31648 0.35153 0.35970 0.36711 0.39492 0.40259 0.41408 0.44638 0.47084 0.47854 0.50431 0.51004 0.52106 0.53257 0.55371 0.55969 0.59810 0.60784 0.73701 0.78240 0.82650 0.85564 0.89043 0.89324 0.90117 0.91427 0.95210 1.00477 1.01974 1.04253 1.04373 1.09740 1.09801 1.10381 1.11557 1.13001 1.14559 1.15716 1.18579 1.19127 1.20581 1.27966 1.36416 5.00483 5.00586 5.05226 5.13425 5.14944 5.26846 5.62106 7.39323 22.37033 22.53196 22.59110 22.59945 22.60776 22.64956 22.67825 142.97726 191.63510 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 S Si C C C C C C C H H H H H H H H H H H H H H H H 0.177657 1.269703 -0.736128 -1.021762 -1.021849 -1.012054 -0.653635 -0.286879 -0.512835 0.238162 0.238213 0.236475 0.232384 0.237510 0.237506 0.232591 0.236510 0.235545 0.235570 0.234583 0.264739 0.264887 0.229769 0.216668 0.226669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S Si C C C C C C C 0.177657 1.269703 -0.259753 -0.315392 -0.315242 -0.306356 -0.124009 -0.057110 -0.069498 0.00000 7.66164554e-01 5.25254715e-01 3.49748993e-03 1.75621731e+02 -6.79410627e+00 1.04531732e+02 4.28828673e-01 8.65909068e-02 8.74950313e+01 -27.8772 -0.0024 -0.0022 -0.0015 3.4177 8.3100 18.2173 33.2770 63.4265 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 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