Gaussian 09 GINC-KIMIK2019 CBGUSER 000277994 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.2566 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3/rA:26SiSiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s1;s2;s7;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4125.inp" -scrdir="/scratch/" chk=000277994.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 000277994 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 28 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 2 3 4 5 7 3 4 6 8 11 12 13 14 15 16 17 18 19 20 9 21 10 22 23 24 25 26 2.4273 1.8743 1.8729 1.8686 1.8638 1.8743 1.8729 1.8686 1.8638 1.1027 1.1058 1.105 1.1032 1.099 1.1008 1.0995 1.099 1.0995 1.1008 1.3312 1.1025 1.3312 1.1025 1.0834 1.0827 1.0834 1.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 4 4 5 1 1 3 3 3 4 4 6 1 1 2 2 11 1 1 2 2 13 1 1 1 15 15 16 2 2 2 18 18 19 1 1 9 2 2 10 7 7 23 8 8 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 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 5 7 4 5 7 5 7 7 6 8 4 6 8 6 8 8 11 12 11 12 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 23 24 24 25 26 26 124.9992 127.7758 99.208 112.8422 110.4965 112.7185 114.4123 107.1756 124.9932 127.7819 99.2079 112.8346 110.5065 112.7194 114.4091 107.1756 117.7145 116.3093 117.7083 116.3196 106.8203 116.5817 117.5121 116.5863 117.51 106.6783 111.5122 110.2327 111.1435 107.9444 107.925 107.9456 111.5155 111.1381 110.2339 107.9262 107.9457 107.9442 127.5862 112.5011 119.9118 127.5734 112.5117 119.9138 123.3341 124.2732 112.3926 123.3344 124.2723 112.3933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 4 4 5 5 7 7 3 3 5 5 7 7 2 2 2 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 5 5 4 4 6 6 8 8 3 3 6 6 8 8 1 1 1 3 3 3 4 4 4 8 8 8 1 1 3 3 4 4 6 6 1 1 21 21 2 2 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 8 6 8 11 12 11 12 11 12 13 14 13 14 13 14 15 16 17 15 16 17 15 16 17 15 16 17 9 21 9 21 9 21 9 21 11 12 11 12 11 12 13 14 13 14 13 14 18 19 20 18 19 20 18 19 20 18 19 20 10 22 10 22 10 22 10 22 23 24 23 24 25 26 25 26 0.0063 177.1209 -177.1046 0.0099 118.7243 -112.6386 -0.802 127.8351 -120.7721 7.865 112.9836 -118.5213 -127.3986 1.0965 -4.6054 123.8897 2.5945 122.4767 -117.8784 58.3426 178.2248 -62.1303 -53.0406 66.8416 -173.5136 -179.7953 -59.9131 59.7318 -65.4404 114.9215 -119.6435 60.7183 -8.7107 171.6512 117.0364 -62.6017 -118.7309 112.6275 0.7932 -127.8484 120.7653 -7.8763 -112.9787 118.5235 127.412 -1.0858 4.6207 -123.8771 -2.5568 117.9161 -122.4435 -58.3002 62.1727 -178.1869 53.0788 173.5517 -66.8079 179.8298 -59.6973 59.9431 65.9098 -114.482 120.119 -60.2727 9.1819 -171.2099 -116.5641 63.0442 -179.6261 0.4442 -0.0118 -179.9415 179.5954 -0.474 0.0129 179.9436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 23692 LenC2= 4824 LenP2D= 15499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.29D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00096 0.00911 0.01183 0.01237 0.01687 0.01835 0.02192 0.02766 0.02875 0.02956 0.02999 0.03014 0.03332 0.03498 0.03821 0.04598 0.04852 0.05155 0.05188 0.05214 0.05305 0.05448 0.05517 0.06435 0.06705 0.06723 0.09276 0.11637 0.12048 0.12704 0.14469 0.15080 0.15628 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16042 0.16113 0.17841 0.18097 0.19252 0.20071 0.21324 0.21391 0.21668 0.21890 0.22029 0.22750 0.33052 0.33186 0.33364 0.33392 0.33411 0.33557 0.33594 0.33597 0.33740 0.33757 0.33795 0.33910 0.35589 0.35647 0.35669 0.36292 0.59227 0.62365 RFO step: Lambda=-7.55857293D-08. 1 2 0.00110466 0.00000068 0.00000269 0.00000265 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 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 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 5.18060 3.68337 3.67248 3.61632 3.59021 3.68286 3.67234 3.61643 3.59032 2.08627 2.08821 2.09060 2.08530 2.08919 2.08833 2.08960 2.08926 2.08958 2.08833 2.57145 2.08540 2.57144 2.08532 2.07626 2.07551 2.07624 2.07551 2.05405 2.30331 1.56943 1.95521 2.00295 1.98152 2.00716 1.92568 2.05366 2.30285 1.56961 1.95517 2.00305 1.98100 2.00638 1.92655 2.02798 1.97094 2.02805 1.97099 1.89164 1.97001 2.03223 1.97013 2.03216 1.88210 1.93168 1.93628 1.93643 1.88896 1.88361 1.88501 1.93144 1.93652 1.93617 1.88372 1.88900 1.88513 2.18707 2.04264 2.05347 2.18592 2.04338 2.05389 2.13364 2.12640 2.02315 2.13390 2.12596 2.02332 -0.00037 3.12141 -3.12099 0.00080 2.21403 -1.86770 0.19857 2.40003 -2.01494 0.18651 1.86886 -2.22353 -2.42278 -0.23199 -0.18163 2.00917 -0.02821 2.06900 -2.11880 0.84215 2.93937 -1.24843 -0.90411 1.19310 -2.99470 3.09675 -1.08922 1.00616 -1.02002 2.11769 -1.91324 1.22447 -0.12735 3.01035 2.14138 -1.00410 -2.21398 1.86764 -0.19901 -2.40058 2.01576 -0.18581 -1.86874 2.22361 2.42296 0.23213 0.18175 -2.00908 0.02216 2.11280 -2.07486 -0.84832 1.24232 -2.94534 0.89789 2.98853 -1.19914 -3.10372 -1.01308 1.08244 1.03138 -2.10655 1.92492 -1.21300 0.13921 -2.99872 -2.12892 1.01634 3.13830 -0.00621 0.00061 3.13929 -3.13879 0.00590 -0.00088 -3.13938 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00005 0.00009 0.00000 -0.00012 0.00006 0.00010 0.00001 -0.00009 0.00007 -0.00003 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00030 0.00068 0.00004 -0.00043 0.00064 -0.00023 0.00045 -0.00038 -0.00012 0.00055 0.00003 -0.00034 0.00061 -0.00010 0.00033 -0.00043 -0.00073 0.00084 -0.00070 0.00074 -0.00007 0.00066 -0.00061 0.00058 -0.00055 -0.00001 0.00011 0.00007 -0.00009 -0.00001 -0.00001 -0.00007 0.00010 -0.00011 0.00009 -0.00001 -0.00001 -0.00006 0.00000 -0.00007 0.00007 0.00000 -0.00004 0.00005 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00003 0.00008 0.00002 0.00007 -0.00129 -0.00127 -0.00097 -0.00094 -0.00061 -0.00058 0.00106 0.00111 0.00055 0.00060 0.00021 0.00026 0.00022 0.00033 0.00023 0.00004 0.00015 0.00004 0.00033 0.00044 0.00034 0.00024 0.00035 0.00025 0.00025 0.00061 -0.00015 0.00020 0.00053 0.00088 0.00025 0.00060 0.00132 0.00136 0.00116 0.00120 0.00078 0.00082 -0.00113 -0.00116 -0.00075 -0.00078 -0.00034 -0.00038 -0.00007 -0.00009 -0.00018 0.00006 0.00004 -0.00005 -0.00012 -0.00014 -0.00023 -0.00013 -0.00015 -0.00024 -0.00075 -0.00114 -0.00036 -0.00075 -0.00094 -0.00133 -0.00070 -0.00109 0.00036 0.00045 0.00000 0.00009 -0.00040 -0.00043 -0.00001 -0.00004 -0.00031 -0.00012 -0.00015 0.00006 0.00010 -0.00009 -0.00013 0.00004 0.00009 -0.00001 -0.00002 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00016 0.00019 0.00004 -0.00004 0.00023 -0.00007 -0.00012 -0.00002 -0.00011 0.00014 0.00003 0.00001 0.00017 -0.00005 -0.00012 -0.00003 0.00003 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00005 -0.00004 0.00000 0.00002 0.00000 0.00008 -0.00002 0.00000 -0.00007 -0.00001 0.00002 0.00008 -0.00019 0.00022 -0.00004 -0.00015 0.00019 -0.00004 -0.00004 -0.00002 0.00006 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-0.00033 0.00078 -0.00015 0.00021 -0.00045 -0.00071 0.00080 -0.00067 0.00073 -0.00005 0.00064 -0.00058 0.00058 -0.00054 0.00000 0.00006 0.00003 -0.00009 0.00001 -0.00002 0.00001 0.00008 -0.00011 0.00002 -0.00002 0.00001 0.00002 -0.00018 0.00016 0.00003 -0.00016 0.00015 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00037 -0.00033 0.00003 -0.00114 -0.00110 -0.00076 -0.00071 -0.00052 -0.00048 0.00090 0.00098 0.00036 0.00045 -0.00020 -0.00012 0.00067 0.00075 0.00071 0.00051 0.00058 0.00054 0.00079 0.00087 0.00083 0.00096 0.00103 0.00100 -0.00013 0.00045 -0.00073 -0.00016 0.00006 0.00064 -0.00045 0.00013 0.00119 0.00117 0.00098 0.00097 0.00073 0.00071 -0.00096 -0.00102 -0.00059 -0.00065 0.00001 -0.00005 -0.00045 -0.00049 -0.00053 -0.00033 -0.00038 -0.00042 -0.00050 -0.00054 -0.00058 -0.00074 -0.00079 -0.00083 -0.00057 -0.00117 -0.00002 -0.00063 -0.00067 -0.00128 -0.00023 -0.00083 0.00064 0.00055 0.00006 -0.00003 -0.00059 -0.00056 0.00001 0.00004 5.18039 3.68329 3.67241 3.61639 3.59020 3.68281 3.67231 3.61648 3.59032 2.08633 2.08816 2.09053 2.08535 2.08919 2.08832 2.08961 2.08926 2.08959 2.08832 2.57146 2.08538 2.57145 2.08530 2.07626 2.07550 2.07624 2.07549 2.05359 2.30417 1.56952 1.95474 2.00382 1.98121 2.00748 1.92528 2.05342 2.30354 1.56968 1.95484 2.00382 1.98085 2.00659 1.92609 2.02727 1.97174 2.02738 1.97172 1.89159 1.97065 2.03165 1.97070 2.03162 1.88210 1.93174 1.93631 1.93634 1.88898 1.88360 1.88501 1.93153 1.93641 1.93619 1.88370 1.88901 1.88514 2.18688 2.04280 2.05349 2.18576 2.04353 2.05390 2.13363 2.12640 2.02316 2.13389 2.12597 2.02332 -0.00036 3.12178 -3.12132 0.00083 2.21289 -1.86880 0.19781 2.39932 -2.01546 0.18604 1.86976 -2.22255 -2.42242 -0.23154 -0.18182 2.00905 -0.02754 2.06975 -2.11809 0.84266 2.93995 -1.24789 -0.90332 1.19397 -2.99387 3.09771 -1.08819 1.00716 -1.02015 2.11813 -1.91397 1.22431 -0.12729 3.01100 2.14093 -1.00397 -2.21279 1.86881 -0.19803 -2.39961 2.01648 -0.18510 -1.86969 2.22260 2.42237 0.23147 0.18176 -2.00913 0.02172 2.11231 -2.07539 -0.84865 1.24194 -2.94576 0.89739 2.98798 -1.19972 -3.10446 -1.01387 1.08162 1.03081 -2.10772 1.92490 -1.21363 0.13853 -3.00000 -2.12915 1.01550 3.13894 -0.00566 0.00067 3.13926 -3.13938 0.00534 -0.00087 -3.13934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000011 0.004798 0.001104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.023724e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 2 3 4 5 7 3 4 6 8 11 12 13 14 15 16 17 18 19 20 9 21 10 22 23 24 25 26 2.7415 1.9492 1.9434 1.9137 1.8999 1.9489 1.9433 1.9137 1.8999 1.104 1.105 1.1063 1.1035 1.1056 1.1051 1.1058 1.1056 1.1058 1.1051 1.3608 1.1035 1.3607 1.1035 1.0987 1.0983 1.0987 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 3 3 3 4 4 5 1 1 3 3 3 4 4 6 1 1 2 2 11 1 1 2 2 13 1 1 1 15 15 16 2 2 2 18 18 19 1 1 9 2 2 10 7 7 23 8 8 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 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 5 7 4 5 7 5 7 7 6 8 4 6 8 6 8 8 11 12 11 12 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 23 24 24 25 26 26 117.6881 131.9698 89.9219 112.0255 114.7608 113.5326 115.0015 110.3332 117.6659 131.9433 89.9321 112.0232 114.766 113.5031 114.9571 110.3829 116.1947 112.9263 116.1986 112.9294 108.3829 112.8735 116.4382 112.8798 116.4342 107.8361 110.6772 110.9408 110.9492 108.2297 107.923 108.003 110.6635 110.9546 110.9344 107.9295 108.2317 108.0099 125.3098 117.0349 117.655 125.2438 117.0768 117.6791 122.2484 121.8336 115.9178 122.2637 121.8084 115.9277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 5 5 7 7 4 4 5 5 7 7 3 3 5 5 7 7 2 2 2 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 5 5 4 4 6 6 8 8 3 3 6 6 8 8 1 1 1 3 3 3 4 4 4 8 8 8 1 1 3 3 4 4 6 6 1 1 21 21 2 2 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 7 7 7 7 8 8 8 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 6 8 6 8 11 12 11 12 11 12 13 14 13 14 13 14 15 16 17 15 16 17 15 16 17 15 16 17 9 21 9 21 9 21 9 21 11 12 11 12 11 12 13 14 13 14 13 14 18 19 20 18 19 20 18 19 20 18 19 20 10 22 10 22 10 22 10 22 23 24 23 24 25 26 25 -0.0215 178.8438 -178.8195 0.0458 126.8547 -107.0111 11.3774 137.5116 -115.4477 10.6865 107.0776 -127.3991 -138.8153 -13.2919 -10.4064 115.117 -1.6165 118.5451 -121.3983 48.2519 168.4135 -71.53 -51.8019 68.3597 -171.5837 177.4305 -62.4079 57.6486 -58.443 121.3344 -109.6207 70.1568 -7.2968 172.4806 122.692 -57.5305 -126.8516 107.008 -11.4024 -137.5429 115.4944 -10.646 -107.0707 127.4037 138.8255 13.2999 10.4137 -115.1119 1.2699 121.0545 -118.8809 -48.6049 71.1797 -168.7557 51.4454 171.23 -68.7054 -177.8298 -58.0452 62.0194 59.0938 -120.6962 110.29 -69.5 7.976 -171.814 -121.9783 58.2318 179.8112 -0.3558 0.035 179.868 -179.8392 0.338 -0.0504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.2566 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3/rA:26SiSiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s1;s2;s7;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427341 0.000000 1.874251 1.874256 0.000000 1.872886 1.872884 2.853758 0.000000 1.868619 3.819273 3.118280 3.114907 0.000000 3.819167 1.868613 3.118143 3.114917 4.570728 0.000000 1.863840 3.861174 3.071332 3.141189 3.003764 5.527598 0.000000 3.861278 1.863847 3.071528 3.141135 5.527754 3.003765 4.710980 0.000000 2.876228 4.521026 4.138786 3.516576 4.053340 6.272210 1.331184 5.038472 0.000000 4.524304 2.876084 4.142095 3.516886 6.274449 4.049819 5.044246 1.331188 5.018760 0.000000 2.578951 2.578878 1.102671 3.650225 3.200636 3.200322 3.870977 3.871058 5.058548 5.060928 0.000000 2.563778 2.563913 1.105844 3.592867 3.948302 3.948354 3.115159 3.115645 4.095707 4.101014 1.773268 0.000000 2.565302 2.565358 3.597405 1.104979 3.944408 3.944537 3.218457 3.218471 3.157604 3.158623 4.533308 4.100937 0.000000 2.575563 2.575535 3.647478 1.103173 3.192448 3.192425 3.953462 3.953317 4.303588 4.302093 4.239211 4.527774 1.771344 0.000000 2.491136 3.789605 3.342203 3.297818 1.099028 4.069841 3.977649 5.625785 5.008105 6.475520 3.191938 4.332677 4.282342 3.118165 0.000000 2.475123 4.526248 4.059374 3.388861 1.100798 5.315331 3.198760 6.172755 3.979224 6.746677 4.268826 4.838473 4.029113 3.283752 1.779070 0.000000 2.486506 4.504328 3.366862 4.060513 1.099474 5.269736 3.210808 6.138994 4.390738 6.960677 3.241759 4.021241 4.855202 4.259184 1.777779 1.779443 0.000000 3.789481 2.491170 3.341747 3.298167 4.069810 1.099023 5.625631 3.977672 6.474757 5.005212 3.191144 4.332319 4.282818 3.118686 3.359557 4.800203 4.762545 0.000000 4.504441 2.486434 3.366957 4.060513 5.270185 1.099482 6.138923 3.210431 6.957581 4.386972 3.241829 4.021455 4.855195 4.259202 4.763254 6.127878 5.811685 1.777794 0.000000 4.525949 2.475133 4.059272 3.388606 5.314926 1.100796 6.172524 3.199039 6.744447 3.973983 4.268524 4.838687 4.029097 3.283256 4.799605 5.915653 6.127132 1.779077 1.779432 0.000000 2.502422 4.538556 3.320526 4.092161 3.256209 6.131730 1.102472 5.388942 2.109781 5.842198 3.915218 3.179104 4.284537 4.881244 4.272637 3.552723 3.077603 6.172170 6.617862 6.896493 0.000000 4.535764 2.502559 3.317276 4.091711 6.129926 3.260199 5.384021 1.102460 5.831025 2.109795 3.912732 3.174102 4.283730 4.882043 6.171729 6.894849 6.615100 4.275748 3.081605 3.558653 5.900848 0.000000 3.880558 5.530581 5.021174 4.593339 4.925322 7.314366 2.128562 5.888069 1.083380 5.772471 5.909928 4.817155 4.164504 5.369398 5.939010 4.787206 5.111502 7.534306 7.956431 7.795140 2.476804 6.621811 0.000000 3.132365 4.394441 4.471216 3.148176 4.391872 6.097279 2.137195 4.796252 1.082709 4.564756 5.461473 4.550323 2.502010 3.854993 5.222392 4.219964 4.951060 6.358023 6.874244 6.400006 3.102760 5.718162 1.799908 0.000000 5.533228 3.880461 5.023958 4.593482 7.316276 4.922523 5.892899 2.128566 5.770776 1.083379 5.912039 4.821778 4.165132 5.368097 7.534990 7.797006 7.959156 5.936649 5.108288 4.783068 6.632767 2.476838 6.403559 5.321867 0.000000 4.400793 3.132082 4.476844 3.148994 6.101522 4.385568 4.807897 2.137191 4.572601 1.082711 5.465523 4.558981 2.504650 3.852069 6.359324 6.404328 6.880106 5.216996 4.944898 4.210116 5.734354 3.102764 5.331977 3.925394 1.799917 0.000000 1.3173132 0.7654427 0.5741994 -9.88046 -9.86524 -9.86523 -9.85620 -9.85422 -5.05849 -5.05847 -3.47051 -3.47011 -3.46765 -3.46764 -3.46742 -3.46738 -0.69544 -0.68433 -0.66439 -0.62401 -0.61139 -0.59276 -0.51755 -0.51292 -0.44148 -0.42500 -0.40649 -0.39248 -0.38311 -0.36356 -0.35724 -0.35573 -0.35252 -0.34569 -0.33738 -0.33573 -0.30297 -0.29339 -0.26788 -0.25639 -0.25229 -0.23800 -0.23331 -0.20238 -0.03457 -0.02729 0.02133 0.04786 0.07298 0.08162 0.08901 0.10841 0.12219 0.12348 0.12597 0.14034 0.14298 0.14507 0.15322 0.15616 0.16668 0.18218 0.18466 0.19304 0.19768 0.20547 0.20967 0.21570 0.22987 0.23956 0.25114 0.25124 0.26579 0.27182 0.28101 0.29258 0.29279 0.29857 0.30627 0.31344 0.31963 0.32077 0.33538 0.34263 0.36546 0.36575 0.37294 0.39812 0.44049 0.45103 0.46141 0.49269 0.49841 0.50975 0.53851 0.53948 0.56817 0.57480 0.58993 0.60158 0.62075 0.62307 0.66985 0.69178 0.81098 0.85834 0.87423 0.88815 0.90239 0.94542 0.96348 0.97456 1.01568 1.07912 1.08918 1.09120 1.09640 1.11772 1.13061 1.15012 1.16260 1.16671 1.18687 1.20023 1.22881 1.27501 1.31349 1.33283 4.89993 4.97259 4.98845 5.02960 5.07791 5.17861 5.54226 5.74061 22.44515 22.46991 22.60142 22.63223 22.64021 22.65337 22.70959 22.71020 142.89658 143.11246 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 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-0.12000 -0.54659 -0.25744 0.24814 -0.67055 0.21627 -0.23241 -0.45433 -0.11858 -0.67028 0.00123 0.92634 -0.01938 -1.39597 0.32218 1.87119 0.62568 -2.03064 -1.49123 -0.58291 -0.13323 0.05457 0.05213 -0.22737 0.18780 0.19584 0.13456 -0.01946 -0.02477 -0.00670 0.00533 -0.00158 -0.01642 0.01448 0.04273 -0.04542 0.02434 -0.00988 1 Si 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Si 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74953 1.22056 0.89606 1.08454 0.79707 0.30971 1.97620 1.97699 1.97572 0.00829 0.00876 0.00987 0.47048 0.47250 0.44485 0.12636 0.13041 0.09185 0.74953 1.22056 0.89606 1.08454 0.79712 0.30957 1.97621 1.97698 1.97572 0.00829 0.00876 0.00987 0.47051 0.47252 0.44483 0.12659 0.12990 0.09158 1.17404 0.81438 0.67786 0.89405 0.95534 0.90886 0.92197 0.30235 0.34041 0.21818 1.17402 0.81439 0.67678 0.89179 0.95990 0.90715 0.92317 0.30547 0.33872 0.23315 1.17414 0.81438 0.70729 0.81130 0.92025 0.93561 0.91373 0.23208 0.26075 0.24138 1.17414 0.81438 0.70731 0.81128 0.92122 0.93464 0.91370 0.23328 0.25944 0.24136 1.17443 0.81410 0.74333 0.61648 0.83635 0.91940 0.86430 0.19833 0.08536 0.17799 1.17443 0.81410 0.74332 0.61663 0.83076 0.92308 0.86620 0.19988 0.08521 0.17686 1.17445 0.81419 0.75888 0.56780 0.83545 0.90476 0.87751 0.24499 0.13635 0.22504 1.17445 0.81419 0.75889 0.56768 0.83061 0.90753 0.87957 0.24737 0.13462 0.22444 0.49860 0.21883 0.49620 0.21688 0.49715 0.22596 0.49796 0.20989 0.50600 0.26183 0.50380 0.24638 0.50498 0.25414 0.50601 0.26185 0.50498 0.25415 0.50381 0.24638 0.51121 0.27479 0.51122 0.27468 0.52021 0.26182 0.52133 0.25692 0.52021 0.26181 0.52132 0.25689 0.0040 0.2719 0.0252 0.2731 -78.8493 -75.0984 -76.2475 0.0353 0.0061 1.6008 -2.1175 1.6333 0.4842 0.0353 0.0061 1.6008 -1.0139 -36.6964 5.3883 -0.0389 -17.9462 14.2771 -0.0866 -9.8507 -3.6354 -0.2346 -1785.5271 -988.0069 -349.6150 6.3836 -1.3038 4.5849 13.0055 -0.8555 -5.0673 -437.7693 -340.0581 -220.2586 -4.8772 -0.0090 1.5578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.2566 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3/rA:26SiSiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s1;s2;s7;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.741457 0.000000 1.949156 1.948884 0.000000 1.943392 1.943319 2.750574 0.000000 1.913676 4.006642 3.202976 3.226254 0.000000 4.006234 1.913730 3.202751 3.225695 4.519236 0.000000 1.899860 4.253369 3.242012 3.241477 3.130222 5.802644 0.000000 4.252997 1.899916 3.241924 3.240663 5.802789 3.131258 5.281862 0.000000 2.906826 4.842122 4.237324 3.572040 4.223381 6.523620 1.360753 5.544208 0.000000 4.844906 2.906038 4.241645 3.570275 6.524784 4.218834 5.550879 1.360749 5.476038 0.000000 2.630174 2.629973 1.104007 3.604313 3.260591 3.260419 3.984156 3.984427 5.129829 5.133546 0.000000 2.588122 2.587913 1.105031 3.408786 4.054485 4.054480 3.262540 3.262434 4.141567 4.148996 1.791478 0.000000 2.583030 2.583048 3.409626 1.106298 4.080805 4.080456 3.261995 3.260928 3.163793 3.162863 4.404350 3.781099 0.000000 2.627564 2.627446 3.609689 1.103495 3.303404 3.302530 3.983443 3.982605 4.266371 4.261677 4.287183 4.406929 1.785901 0.000000 2.525569 3.839831 3.325237 3.384019 1.105552 3.874226 4.087987 5.729887 5.155856 6.577699 3.169710 4.336497 4.399734 3.274461 0.000000 2.528848 4.710290 4.150085 3.521111 1.105098 5.220108 3.368892 6.463257 4.222879 7.024429 4.331264 4.960130 4.240150 3.359978 1.791054 0.000000 2.529438 4.733750 3.520035 4.171152 1.105770 5.254867 3.329762 6.475853 4.564267 7.267249 3.358418 4.221922 4.971647 4.374208 1.788123 1.788664 0.000000 3.838817 2.525456 3.327422 3.380444 3.873599 1.105588 5.728962 4.088851 6.576610 5.150551 3.173692 4.339062 4.396227 3.268969 3.050283 4.556441 4.584715 0.000000 4.730715 2.529552 3.516841 4.170345 5.250612 1.105757 6.473404 3.334331 7.263439 4.564600 3.353657 4.219749 4.972002 4.373178 4.579363 6.065235 5.834741 1.788215 0.000000 4.712586 2.528808 4.150321 3.523298 5.224340 1.105097 6.465567 3.366746 7.026298 4.212784 4.331538 4.959642 4.241784 3.363200 4.562932 5.764336 6.072773 1.791105 1.788730 0.000000 2.594843 5.013770 3.643106 4.229384 3.419834 6.483494 1.103546 6.056072 2.112686 6.424651 4.170986 3.533296 4.339353 4.958881 4.430847 3.726308 3.249834 6.333938 7.051554 7.251513 0.000000 5.010062 2.595391 3.638509 4.228354 6.482118 3.427066 6.049928 1.103504 6.410754 2.112911 4.167845 3.525569 4.337017 4.959926 6.334210 7.248221 7.052070 4.438169 3.261477 3.731290 6.706175 0.000000 3.926975 5.878350 5.161180 4.662285 5.114983 7.596366 2.157389 6.442928 1.098710 6.282681 6.015402 4.921609 4.181183 5.340301 6.109625 5.053562 5.310488 7.655125 8.302847 8.109879 2.459695 7.265753 0.000000 3.100253 4.572183 4.432003 3.112397 4.513961 6.244258 2.152797 5.136562 1.098313 4.876548 5.420650 4.434124 2.444333 3.721559 5.316598 4.433317 5.079134 6.387670 7.060142 6.588429 3.108690 6.102950 1.862345 0.000000 5.880237 3.926525 5.164967 4.660128 7.597200 5.112061 6.447987 2.157535 6.279588 1.098701 6.019165 4.928087 4.179113 5.335723 7.656174 8.107688 8.306309 6.105992 5.313139 5.044646 7.279121 2.460324 6.984156 5.678140 0.000000 4.578118 3.098336 4.439205 3.110080 6.246203 4.504144 5.150525 2.152532 4.886818 1.098311 5.426114 4.446684 2.445169 3.712992 6.388489 6.586946 7.064985 5.305107 5.074376 4.417031 6.123292 3.108671 5.692673 4.131579 1.862437 0.000000 1.2864067 0.6773390 0.5127811 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 23692 LenC2= 4807 LenP2D= 15267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.60D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -892.157634292754 -892.314451729172 -0.156817436418 -892.589364952941 -0.274913223769 -892.588794183011 0.000570769930 -892.590815016577 -0.002020833567 -892.590903242196 -0.000088225619 -892.590912636957 -0.000009394761 -892.590913286565 -0.000000649608 -892.591375396014 -0.000462109449 -892.591375872037 -0.000000476023 -892.591375860417 0.000000011621 -892.591375902914 -0.000000042498 -892.591375903283 -0.000000000368 -892.591375903786 -0.000000000504 -892.591375903795 -0.000000000008 -892.591375903805 -0.000000000010 -892.591375904 16 8.898034936304e+02 -3.534524657922e+03 1.037902048429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56507105e-03 1.06980610e-01 9.91125190e-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 14 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.063871776 -0.002561785 -0.001552727 0.063756970 -0.004223058 -0.001341941 0.000021092 0.003198033 0.016789520 -0.000036731 -0.005798198 -0.013565758 -0.005577146 0.010583576 -0.002993603 0.005864484 0.010427800 -0.002946733 -0.000398460 0.018379689 0.016078467 0.000781310 0.018267844 0.016213332 -0.006163256 -0.022563637 -0.009839242 0.005665345 -0.022694589 -0.009925303 -0.000005153 0.000990487 -0.005147798 0.000018289 -0.000989802 -0.005758460 0.000025276 0.000420454 0.004717835 -0.000011467 0.002157482 0.004847508 0.001718465 0.004453281 -0.000891483 -0.001710881 -0.000064901 -0.002318972 -0.002156469 0.001220445 0.003075740 -0.001588284 0.004508001 -0.000892504 0.002170481 0.001155478 0.003083986 0.001719926 -0.000110584 -0.002315599 -0.002859745 -0.004032700 0.000857974 0.002750499 -0.004108985 0.000854286 -0.008565400 -0.006441197 0.005630721 0.008585405 0.002099109 -0.009137815 0.008358294 -0.006685084 0.005666709 -0.008491069 0.002412840 -0.009188142 0.063871776 0.012580428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.621155441143 -892.621165903816 -0.000010462673 -892.621165746588 0.000000157228 -892.621165959192 -0.000000212604 -892.621165969078 -0.000000009886 -892.621165970182 -0.000000001104 -892.621165970184 -0.000000000003 -892.621165970181 0.000000000003 -892.621165970 8 8.889080796550e+02 -3.483461802526e+03 1.012940495262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -65.438779 -65.438751 -9.900841 -9.900830 -9.889928 -9.889910 -9.872214 -9.872209 -9.859253 -9.857162 -5.059763 -5.059716 -3.470623 -3.470583 -3.469942 -3.469916 -3.469718 -3.469693 -0.684322 -0.680723 -0.645493 -0.620958 -0.606082 -0.577129 -0.514673 -0.510788 -0.429128 -0.423426 -0.401359 -0.388090 -0.374256 -0.358460 -0.354829 -0.354003 -0.351431 -0.344110 -0.336357 -0.333366 -0.301871 -0.271357 -0.260550 -0.253136 -0.252473 -0.235995 -0.234078 -0.213460 -0.043512 -0.036363 0.024363 0.040378 0.058163 0.077144 0.082243 0.092329 0.106552 0.114848 0.115584 0.126446 0.134140 0.137038 0.146280 0.147035 0.161735 0.177735 0.188482 0.193134 0.194815 0.200926 0.213377 0.218794 0.220160 0.233885 0.238932 0.264327 0.265070 0.270013 0.277442 0.290482 0.290649 0.296563 0.299176 0.306431 0.311017 0.318745 0.321377 0.331499 0.343300 0.358716 0.372125 0.399149 0.437868 0.448456 0.453204 0.487027 0.494218 0.516624 0.517635 0.524148 0.544073 0.545231 0.569655 0.573369 0.600695 0.627854 0.652115 0.743192 0.774210 0.849043 0.851208 0.887825 0.890006 0.932353 0.951527 0.970543 1.013064 1.057743 1.072242 1.077502 1.094190 1.114254 1.123800 1.134071 1.141448 1.156812 1.169461 1.177696 1.236446 1.280323 1.293581 1.318168 4.909167 4.953984 5.028709 5.030343 5.050724 5.053938 5.554366 5.658049 22.432852 22.452340 22.593091 22.615381 22.625784 22.657932 22.681470 22.683875 142.899091 143.028482 92.155246 92.155262 15.957261 15.957281 15.956290 15.956407 15.955836 15.956395 15.955741 15.955889 13.056719 13.056974 12.090862 12.091475 12.097712 12.098201 12.094005 12.094012 1.490357 1.534804 1.343405 1.317620 1.332303 1.327165 1.353983 1.336400 1.231109 1.229594 1.014737 1.213966 1.072792 1.013220 0.925122 0.972627 0.988481 1.033593 1.156162 0.984670 1.224564 1.237878 1.296828 1.302071 1.203538 1.107367 1.242762 1.325356 1.227127 1.263731 1.152475 1.074185 1.475465 1.202010 1.071289 1.416154 1.525587 1.147064 1.247098 1.193987 0.861864 1.173535 1.261718 1.148699 0.985264 0.989978 1.203156 1.187147 1.224846 1.328049 1.274018 0.776759 0.858537 1.073829 1.127862 1.232497 1.462964 1.538127 1.455824 1.381805 1.450484 1.456225 1.625002 1.352532 1.371467 1.665257 1.416613 1.500486 1.720914 1.635535 1.778055 1.574418 1.545933 1.406249 1.658721 2.008664 1.971246 2.150943 2.276110 2.324010 2.964921 1.975687 2.902098 2.020325 2.002538 2.102353 1.944301 1.939116 2.539050 2.961452 2.981104 2.975862 2.946552 2.978645 3.176615 3.106901 2.890351 2.722477 2.531696 2.588078 2.598509 2.620517 2.500960 2.648550 2.618187 2.633627 2.585195 2.577968 2.717007 2.717307 2.762905 2.624634 9.635920 9.650031 9.727117 9.713339 9.706501 9.740874 22.110219 22.206472 57.390991 57.389950 57.393974 57.394183 57.395438 57.397175 57.397642 57.400105 369.778475 369.920632 8.889080796550D+02 PT2032.700S 2018-03-25T21:43:48.000+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 Si Si C C C C C C C C H H H H H H H H H H H H H H H H 1.250248 1.250863 -1.207434 -1.224529 -1.010916 -1.010754 -0.430063 -0.430468 -0.539411 -0.539336 0.282567 0.286921 0.276884 0.292153 0.232166 0.249819 0.240872 0.232137 0.240877 0.249816 0.214003 0.214106 0.217965 0.221749 0.217976 0.221788 0.00000 -9.88991 -9.87221 -9.87221 -9.85925 -9.85716 -5.05976 -5.05972 -3.47062 -3.47058 -3.46994 -3.46992 -3.46972 -3.46969 -0.68432 -0.68072 -0.64549 -0.62096 -0.60608 -0.57713 -0.51467 -0.51079 -0.42913 -0.42343 -0.40136 -0.38809 -0.37426 -0.35846 -0.35483 -0.35400 -0.35143 -0.34411 -0.33636 -0.33337 -0.30187 -0.27136 -0.26055 -0.25314 -0.25247 -0.23600 -0.23408 -0.21346 -0.04351 -0.03636 0.02436 0.04038 0.05816 0.07714 0.08224 0.09233 0.10655 0.11485 0.11558 0.12645 0.13414 0.13704 0.14628 0.14703 0.16174 0.17773 0.18848 0.19313 0.19482 0.20093 0.21338 0.21879 0.22016 0.23389 0.23893 0.26433 0.26507 0.27001 0.27744 0.29048 0.29065 0.29656 0.29918 0.30643 0.31102 0.31875 0.32138 0.33150 0.34330 0.35872 0.37212 0.39915 0.43787 0.44846 0.45320 0.48703 0.49422 0.51662 0.51763 0.52415 0.54407 0.54523 0.56965 0.57337 0.60069 0.62785 0.65212 0.74319 0.77421 0.84904 0.85121 0.88783 0.89001 0.93235 0.95153 0.97054 1.01306 1.05774 1.07224 1.07750 1.09419 1.11425 1.12380 1.13407 1.14145 1.15681 1.16946 1.17770 1.23645 1.28032 1.29358 1.31817 4.90917 4.95398 5.02871 5.03034 5.05072 5.05394 5.55437 5.65805 22.43285 22.45234 22.59309 22.61538 22.62578 22.65793 22.68147 22.68388 142.89909 143.02848 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 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 -65.43878 -65.43875 -9.90084 -9.90083 -9.88993 -9.88991 -9.87221 -9.87221 -9.85925 -9.85716 -5.05976 -5.05972 -3.47062 -3.47058 -3.46994 -3.46992 -3.46972 -3.46969 -0.68432 -0.68072 -0.64549 -0.62096 -0.60608 -0.57713 -0.51467 -0.51079 -0.42913 -0.42343 -0.40136 -0.38809 -0.37426 -0.35846 -0.35483 -0.35400 -0.35143 -0.34411 -0.33636 -0.33337 -0.30187 -0.27136 -0.26055 -0.25314 -0.25247 -0.23600 -0.23408 -0.21346 -0.04351 -0.03636 0.02436 0.04038 0.05816 0.07714 0.08224 0.09233 0.10655 0.11485 0.11558 0.12645 0.13414 0.13704 0.14628 0.14703 0.16174 0.17773 0.18848 0.19313 0.19482 0.20093 0.21338 0.21879 0.22016 0.23389 0.23893 0.26433 0.26507 0.27001 0.27744 0.29048 0.29065 0.29656 0.29918 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-0.00540 0.00741 -0.00033 0.01669 -0.00033 0.04197 0.04265 0.03017 0.01571 1 Si 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Si 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74954 1.22056 0.89638 1.08513 0.79499 0.32073 1.97489 1.97528 1.97380 0.00993 0.00988 0.01101 0.44283 0.45007 0.42260 0.11959 0.10165 0.13945 0.74954 1.22056 0.89638 1.08513 0.79497 0.32079 1.97490 1.97528 1.97380 0.00992 0.00988 0.01101 0.44287 0.45005 0.42262 0.11895 0.10267 0.13922 1.17421 0.81432 0.68080 0.91445 0.88536 0.89951 0.92699 0.31459 0.32130 0.25846 1.17419 0.81432 0.67846 0.92153 0.89500 0.89865 0.92603 0.32669 0.27548 0.31329 1.17418 0.81442 0.70516 0.82383 0.91326 0.92405 0.90925 0.23438 0.27220 0.24279 1.17418 0.81442 0.70518 0.82377 0.91384 0.92342 0.90922 0.23551 0.27092 0.24267 1.17449 0.81415 0.74288 0.64226 0.85233 0.90030 0.83608 0.21570 0.08871 0.19709 1.17449 0.81415 0.74288 0.64229 0.84674 0.90297 0.83896 0.21712 0.08965 0.19523 1.17451 0.81424 0.76003 0.57946 0.84889 0.89086 0.84473 0.23801 0.12709 0.23126 1.17451 0.81424 0.76006 0.57917 0.84385 0.89283 0.84778 0.24076 0.12554 0.23006 0.50208 0.23075 0.49950 0.23453 0.50038 0.24639 0.50188 0.22231 0.50305 0.26337 0.50268 0.25115 0.50299 0.25722 0.50304 0.26340 0.50299 0.25720 0.50268 0.25115 0.51029 0.28243 0.51030 0.28223 0.51282 0.27067 0.51432 0.26854 0.51282 0.27060 0.51431 0.26849 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 Si Si C C C C C C C C H H H H H H H H H H H H H H H H 1.301685 1.301476 -1.189997 -1.223634 -1.013531 -1.013136 -0.463973 -0.464474 -0.509073 -0.508797 0.267171 0.265964 0.253226 0.275808 0.233585 0.246174 0.239788 0.233566 0.239812 0.246177 0.207277 0.207469 0.216505 0.217145 0.216582 0.217203 0.00000 1.00090740e-03 6.65740630e-02 1.35583383e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0025 0.1692 0.0345 0.1727 -76.4787 -75.2059 -78.0332 -0.0044 0.0132 1.5253 0.0939 1.3667 -1.4606 -0.0044 0.0132 1.5253 -1.1280 -35.2776 2.0394 -0.0281 -17.7664 17.0586 -0.0007 -7.5397 -3.7597 -0.2646 -1999.4108 -1041.9897 -346.7025 7.6976 -1.4442 5.3155 14.6927 -0.8190 -9.2505 -473.5267 -381.9081 -229.5268 -7.2097 0.0967 1.9083 0 -892.621166 5.012E-9 1.875E-5 0.0698013,1.0161236,-1.0859248,-0.0032474,0.0098242,1.134012 C01 [X(C8H16Si2)] 0.0010009 0.0665741 0.0135583 @ 0.000076026 -0.000035200 0.000011344 -0.000070011 0.000002331 0.000011411 -0.000004377 -0.000015349 -0.000031718 -0.000003120 -0.000045512 0.000039304 -0.000017966 0.000013391 -0.000017831 0.000020910 0.000008764 -0.000014310 -0.000034902 0.000025627 0.000016799 0.000026675 0.000017949 0.000018121 0.000009996 -0.000012992 -0.000012553 -0.000010607 -0.000010517 -0.000006403 -0.000002447 0.000022264 -0.000020983 -0.000000870 0.000026285 0.000010082 0.000001980 0.000008668 -0.000009164 0.000001105 0.000009222 0.000006568 0.000000216 -0.000004486 -0.000018345 0.000000896 -0.000011960 -0.000004550 0.000009929 0.000003237 -0.000006635 0.000001360 -0.000002533 -0.000015084 -0.000010256 0.000004097 -0.000003433 -0.000002720 -0.000010466 -0.000003083 -0.000005267 -0.000005526 -0.000006278 0.000009352 0.000001108 -0.000007635 -0.000003563 0.000005806 0.000012990 0.000002691 -0.000000435 0.000015964 0.000004708 0.000006693 0.000017406 0.000000264 -0.000000463 0.000018015 152.2566 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3/rA:26SiSiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s1;s2;s7;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000277994 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16Si2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.2566 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3/rA:26SiSiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s1;s2;s7;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1732.inp" -scrdir="/scratch/" chk=000277994-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 000277994 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 28 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000074 0.000022 0.019729 0.007276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.403356e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.9920885336 148 328 148 46 46 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 26 26 26 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 0 152.2566 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3/rA:26SiSiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s1;s2;s7;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.741456 0.000000 1.949156 1.948884 0.000000 1.943392 1.943319 2.750574 0.000000 1.913676 4.006642 3.202975 3.226254 0.000000 4.006234 1.913729 3.202751 3.225694 4.519235 0.000000 1.899860 4.253369 3.242011 3.241477 3.130222 5.802643 0.000000 4.252998 1.899917 3.241924 3.240663 5.802788 3.131258 5.281862 0.000000 2.906826 4.842122 4.237323 3.572041 4.223380 6.523619 1.360753 5.544209 0.000000 4.844906 2.906039 4.241645 3.570274 6.524783 4.218833 5.550879 1.360749 5.476038 0.000000 2.630174 2.629972 1.104007 3.604313 3.260591 3.260418 3.984155 3.984427 5.129829 5.133546 0.000000 2.588123 2.587913 1.105031 3.408787 4.054485 4.054480 3.262540 3.262434 4.141568 4.148996 1.791478 0.000000 2.583031 2.583049 3.409626 1.106298 4.080805 4.080456 3.261995 3.260928 3.163794 3.162863 4.404350 3.781100 0.000000 2.627564 2.627446 3.609688 1.103495 3.303404 3.302530 3.983443 3.982605 4.266371 4.261676 4.287183 4.406930 1.785900 0.000000 2.525570 3.839831 3.325237 3.384019 1.105552 3.874226 4.087987 5.729887 5.155856 6.577699 3.169710 4.336498 4.399734 3.274461 0.000000 2.528847 4.710289 4.150085 3.521111 1.105099 5.220107 3.368892 6.463257 4.222879 7.024429 4.331264 4.960131 4.240149 3.359978 1.791054 0.000000 2.529437 4.733750 3.520035 4.171152 1.105771 5.254866 3.329761 6.475853 4.564267 7.267248 3.358417 4.221922 4.971647 4.374207 1.788123 1.788664 0.000000 3.838817 2.525456 3.327422 3.380444 3.873599 1.105588 5.728962 4.088850 6.576610 5.150551 3.173692 4.339063 4.396227 3.268969 3.050283 4.556441 4.584715 0.000000 4.730714 2.529551 3.516841 4.170344 5.250611 1.105757 6.473404 3.334330 7.263439 4.564599 3.353657 4.219749 4.972002 4.373178 4.579363 6.065235 5.834740 1.788215 0.000000 4.712586 2.528808 4.150321 3.523298 5.224340 1.105097 6.465567 3.366745 7.026298 4.212784 4.331538 4.959643 4.241784 3.363201 4.562933 5.764336 6.072773 1.791105 1.788730 0.000000 2.594844 5.013770 3.643106 4.229385 3.419834 6.483494 1.103547 6.056073 2.112686 6.424651 4.170987 3.533296 4.339354 4.958881 4.430848 3.726309 3.249835 6.333938 7.051554 7.251514 0.000000 5.010061 2.595391 3.638509 4.228354 6.482117 3.427065 6.049927 1.103504 6.410754 2.112912 4.167845 3.525569 4.337017 4.959926 6.334211 7.248221 7.052069 4.438168 3.261477 3.731290 6.706175 0.000000 3.926975 5.878350 5.161180 4.662285 5.114983 7.596366 2.157389 6.442929 1.098710 6.282681 6.015402 4.921609 4.181183 5.340300 6.109625 5.053562 5.310488 7.655124 8.302847 8.109879 2.459695 7.265752 0.000000 3.100254 4.572183 4.432004 3.112398 4.513961 6.244258 2.152798 5.136563 1.098313 4.876548 5.420650 4.434125 2.444333 3.721559 5.316598 4.433317 5.079134 6.387670 7.060142 6.588430 3.108691 6.102950 1.862345 0.000000 5.880237 3.926525 5.164968 4.660128 7.597199 5.112061 6.447986 2.157534 6.279588 1.098701 6.019165 4.928086 4.179112 5.335723 7.656174 8.107688 8.306308 6.105992 5.313139 5.044645 7.279121 2.460324 6.984155 5.678140 0.000000 4.578118 3.098337 4.439206 3.110080 6.246203 4.504143 5.150525 2.152532 4.886819 1.098311 5.426115 4.446684 2.445169 3.712992 6.388489 6.586946 7.064985 5.305106 5.074376 4.417031 6.123293 3.108671 5.692673 4.131579 1.862436 0.000000 C8H16Si2 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 0 152.2566 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3/rA:26SiSiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s1;s2;s7;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2864069 0.6773391 0.5127812 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 23692 LenC2= 4807 LenP2D= 15267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.60D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -892.210231299999 -892.347958531607 -0.137727231609 -892.616524915604 -0.268566383996 -892.615953777763 0.000571137840 -892.620757267560 -0.004803489796 -892.621082175567 -0.000324908008 -892.621095401501 -0.000013225934 -892.621096787298 -0.000001385797 -892.621188502315 -0.000091715017 -892.621188798533 -0.000000296218 -892.621188787393 0.000000011140 -892.621188815196 -0.000000027803 -892.621188815625 -0.000000000429 -892.621188815719 -0.000000000094 -892.621188815749 -0.000000000030 -892.621188815742 0.000000000006 -892.621188816 16 8.889079466135e+02 -3.483461535340e+03 1.012940311377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453370. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.79D-15 1.23D-09 XBig12= 2.23D+02 7.17D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.79D-15 1.23D-09 XBig12= 3.40D+01 9.81D-01. 78 vectors produced by pass 2 Test12= 5.79D-15 1.23D-09 XBig12= 1.56D-01 5.44D-02. 78 vectors produced by pass 3 Test12= 5.79D-15 1.23D-09 XBig12= 3.28D-05 8.68D-04. 36 vectors produced by pass 4 Test12= 5.79D-15 1.23D-09 XBig12= 4.60D-09 8.03D-06. 3 vectors produced by pass 5 Test12= 5.79D-15 1.23D-09 XBig12= 5.79D-13 1.05D-07. 1 vectors produced by pass 6 Test12= 5.79D-15 1.23D-09 XBig12= 1.59D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.786 -0.063 148.401 0.039 -10.583 104.870 217.996 -0.213 262.201 0.118 -40.636 191.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT924.600S 2018-03-25T21:47:54.000+02:00 -65.43878 -65.43876 -9.90084 -9.90084 -9.88993 -9.88992 -9.87221 -9.87221 -9.85926 -9.85717 -5.05977 -5.05972 -3.47063 -3.47059 -3.46994 -3.46992 -3.46972 -3.46970 -0.68432 -0.68073 -0.64550 -0.62096 -0.60608 -0.57713 -0.51468 -0.51079 -0.42913 -0.42343 -0.40136 -0.38809 -0.37426 -0.35846 -0.35483 -0.35400 -0.35143 -0.34411 -0.33636 -0.33337 -0.30187 -0.27136 -0.26055 -0.25314 -0.25248 -0.23600 -0.23408 -0.21346 -0.04352 -0.03637 0.02435 0.04036 0.05816 0.07714 0.08224 0.09232 0.10655 0.11485 0.11558 0.12644 0.13414 0.13704 0.14628 0.14703 0.16174 0.17773 0.18848 0.19313 0.19481 0.20092 0.21337 0.21879 0.22016 0.23388 0.23893 0.26432 0.26507 0.27001 0.27744 0.29048 0.29064 0.29656 0.29917 0.30643 0.31100 0.31874 0.32137 0.33149 0.34330 0.35871 0.37211 0.39914 0.43786 0.44845 0.45320 0.48702 0.49420 0.51660 0.51763 0.52415 0.54407 0.54523 0.56965 0.57336 0.60069 0.62783 0.65210 0.74319 0.77420 0.84904 0.85121 0.88783 0.89001 0.93235 0.95153 0.97054 1.01306 1.05774 1.07224 1.07750 1.09419 1.11425 1.12380 1.13407 1.14145 1.15681 1.16946 1.17769 1.23644 1.28032 1.29358 1.31816 4.90917 4.95398 5.02871 5.03034 5.05072 5.05394 5.55436 5.65805 22.43285 22.45234 22.59309 22.61538 22.62578 22.65793 22.68147 22.68387 142.89909 143.02848 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 Si Si C C C C C C C C H H H H H H H H H H H H H H H H 1.301423 1.301354 -1.189856 -1.223595 -1.013478 -1.013073 -0.463902 -0.464460 -0.509081 -0.508803 0.267163 0.265954 0.253231 0.275823 0.233588 0.246174 0.239787 0.233566 0.239807 0.246173 0.207280 0.207469 0.216509 0.217160 0.216584 0.217204 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Si Si C C C C C C C C 1.301423 1.301354 -0.656739 -0.694541 -0.293928 -0.293527 -0.256623 -0.256991 -0.075412 -0.075016 0.00000 -6.19999011e-05 -6.67531316e-02 1.22161946e-02 1.48786216e+02 -6.31434384e-02 1.48401023e+02 3.87471803e-02 -1.05830525e+01 1.04869824e+02 -2.8598 -0.0020 -0.0012 -0.0007 7.6145 13.7546 23.5532 50.0007 64.8446 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 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 23.1574 49.9755 64.8441 105.1572 131.3968 134.8916 140.1700 141.4921 157.3913 176.5063 203.9449 212.7498 242.3968 330.1228 359.7610 380.2398 529.0597 533.8515 542.2854 605.0909 610.0257 621.0749 646.7075 669.9747 682.2328 695.6306 723.7363 784.1188 805.6370 834.7926 874.6566 882.9372 928.2369 971.3432 974.2947 987.8283 1000.1865 1009.4139 1009.4680 1011.6861 1016.7936 1027.9112 1262.7883 1264.0415 1292.8718 1295.8054 1382.0615 1391.0433 1410.9268 1412.0591 1444.4526 1447.0331 1449.0538 1450.8787 1605.4558 1606.3493 2980.7382 2980.8396 3017.1945 3021.8077 3055.7826 3055.9988 3074.4624 3074.8657 3083.8459 3084.4207 3088.6475 3089.1190 3090.0337 3094.4663 3167.2091 3167.7060 3.5192 2.5868 2.2660 2.8889 2.8999 2.1598 1.1872 1.0527 2.1830 2.5273 2.6691 2.0377 1.8176 3.8578 3.5165 3.4858 1.5351 1.5666 3.5914 1.5266 5.3020 3.0114 3.1932 3.5200 3.3499 3.8966 3.0978 3.1137 1.2377 1.3609 1.5314 1.6064 1.0615 1.3380 1.3421 1.1554 1.2030 1.1100 1.2263 1.1120 1.2506 1.2671 1.3062 1.3016 1.1958 1.1941 1.0954 1.0811 1.2515 1.2441 1.0518 1.0521 1.0522 1.0513 3.8232 3.8150 1.0337 1.0337 1.0594 1.0584 1.0714 1.0712 1.0773 1.0773 1.0983 1.0981 1.0988 1.0987 1.1005 1.1025 1.1144 1.1144 0.0011 0.0038 0.0056 0.0188 0.0295 0.0232 0.0137 0.0124 0.0319 0.0464 0.0654 0.0543 0.0629 0.2477 0.2682 0.2969 0.2532 0.2631 0.6223 0.3293 1.1625 0.6844 0.7869 0.9309 0.9186 1.1109 0.9560 1.1280 0.4733 0.5588 0.6902 0.7378 0.5389 0.7438 0.7506 0.6643 0.7090 0.6664 0.7363 0.6706 0.7618 0.7888 1.2272 1.2253 1.1776 1.1813 1.2327 1.2325 1.4678 1.4615 1.2929 1.2979 1.3017 1.3039 5.8060 5.8000 5.4112 5.4115 5.6821 5.6940 5.8945 5.8945 5.9995 6.0011 6.1541 6.1554 6.1761 6.1773 6.1912 6.2204 6.5865 6.5886 0.0105 0.0023 0.0384 0.0844 0.0761 0.0326 0.0061 0.0226 0.0502 0.9293 0.0188 0.1981 3.0741 1.0531 0.5626 4.0610 18.5328 27.3498 2.1263 0.1730 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