Gaussian 09 GINC-KIMIK2111 CBGUSER 000145212 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.21389999999997 0 1 AuxInfo=1/0/N:6,7,8,4,5,13,11,12,9,10,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23584.inp" -scrdir="/scratch/" chk=000145212.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145212 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 28 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 3 4 5 6 7 8 9 10 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 29 12 30 13 31 13 32 33 1.9607 1.8718 1.8532 1.8536 1.5447 1.5451 1.5448 1.3909 1.3908 1.0942 1.0947 1.0936 1.0943 1.0937 1.0948 1.0956 1.0967 1.0959 1.0958 1.0959 1.0965 1.0956 1.0967 1.0955 1.395 1.0867 1.3949 1.0865 1.3949 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 4 1 1 1 6 6 7 1 1 9 1 1 1 14 14 15 1 1 1 17 17 18 2 2 2 20 20 21 2 2 2 23 23 24 2 2 2 26 26 27 3 3 11 3 3 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 5 4 5 5 6 7 8 7 8 8 9 10 10 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 29 12 30 30 13 31 31 13 32 32 12 33 33 108.9215 106.6781 106.5958 111.2531 111.2985 111.8347 110.1792 110.1861 110.1577 108.7609 108.7651 108.751 119.7154 119.7088 120.5758 111.208 110.7162 112.3195 107.2613 107.5965 107.5128 111.1692 112.3118 110.7444 107.585 107.2491 107.556 112.0188 110.6574 111.9522 107.0646 107.8276 107.0601 111.9181 111.9214 110.6985 107.799 107.1301 107.123 111.9852 110.6187 112.0581 106.9857 107.8823 107.0454 119.7044 122.0661 118.2289 119.7199 122.1402 118.1392 120.005 120.0185 119.9765 119.9939 120.0242 119.9819 120.001 120.0018 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3 3 3 4 4 4 5 5 5 2 2 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 1 1 10 10 1 1 9 9 3 3 29 29 3 3 30 30 9 9 31 31 10 10 32 32 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 3 3 3 3 3 3 3 3 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 7 8 6 7 8 6 7 8 9 10 9 10 9 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 29 11 29 12 30 12 30 13 31 13 31 13 32 13 32 12 33 12 33 11 33 11 33 60.0014 -179.9857 -59.9987 -179.8182 -59.8053 60.1817 -60.1861 59.8269 179.8139 87.3151 -92.7311 -29.9981 149.9556 -155.4456 24.5082 63.7632 -177.0906 -56.8897 -177.5683 -58.4221 61.7788 -52.4202 66.7261 -173.073 -64.0832 56.5221 176.7925 177.2731 -62.1216 58.1488 52.1501 172.7554 -66.9742 60.7128 -179.8969 -60.5562 -60.1577 59.2326 178.5733 -178.449 -59.0587 60.282 60.5893 -60.5486 -179.9763 -178.5444 60.3176 -59.11 -60.2443 178.6178 59.1902 61.2681 -179.4896 -60.1237 -59.5833 59.659 179.0248 -177.8808 -58.6385 60.7273 179.9528 -0.3332 -0.0005 179.7134 -179.9365 0.3633 0.0168 -179.6834 -0.0218 179.9158 -179.7467 0.1909 -0.0108 -179.9231 179.7013 -0.2109 0.0278 179.9727 -179.9099 0.0351 -0.0114 -179.9564 179.9008 -0.0441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 7503 NPrTT= 36378 LenC2= 7160 LenP2D= 23571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.97D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00230 0.00243 0.00266 0.00341 0.01353 0.01420 0.01740 0.02138 0.02156 0.02157 0.02160 0.02165 0.02168 0.02182 0.02188 0.02966 0.04664 0.04683 0.04900 0.05240 0.05272 0.05288 0.05305 0.05514 0.05516 0.05524 0.05670 0.05780 0.06106 0.06238 0.06255 0.13259 0.14324 0.14426 0.14758 0.15385 0.15676 0.15969 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16020 0.16048 0.16124 0.16534 0.16689 0.16797 0.21282 0.21633 0.22000 0.22043 0.22336 0.23371 0.25033 0.28091 0.28108 0.28204 0.33922 0.34052 0.34069 0.34140 0.34148 0.34154 0.34163 0.34176 0.34209 0.34270 0.34288 0.34328 0.34368 0.34401 0.35100 0.35201 0.35266 0.35272 0.35298 0.38498 0.42231 0.42646 0.46096 0.46470 0.47047 0.51357 RFO step: Lambda=-1.08568203D-07. 1 2 0.00134234 0.00000090 0.00000065 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.70192 3.63015 3.62146 3.62128 2.93546 2.93663 2.93513 2.69024 2.69072 2.08906 2.08919 2.08886 2.08908 2.08868 2.08913 2.09227 2.09677 2.09028 2.09156 2.09157 2.09670 2.09043 2.09661 2.09185 2.67250 2.07414 2.67225 2.07442 2.67234 2.07187 2.67256 2.07186 2.07155 1.91291 1.91564 1.91974 1.90404 1.90165 1.90970 1.91833 1.91422 1.91634 1.90585 1.90187 1.90709 2.11715 2.11490 2.05104 1.93201 1.93126 1.95467 1.88192 1.87884 1.88249 1.93378 1.95536 1.92829 1.87932 1.88250 1.88197 1.95313 1.91978 1.94787 1.87350 1.88720 1.87928 1.95311 1.95295 1.91914 1.88646 1.87444 1.87431 1.94813 1.92057 1.95164 1.87920 1.88724 1.87403 2.11924 2.09059 2.07334 2.11929 2.09076 2.07311 2.09540 2.09305 2.09473 2.09530 2.09294 2.09494 2.08610 2.09858 2.09850 1.04180 3.13729 -1.05011 3.13259 -1.05511 1.04068 -1.04858 1.04691 -3.14049 1.59173 -1.53472 -0.50615 2.65059 -2.59004 0.56670 1.11034 -3.08753 -0.98653 -3.07665 -0.99133 1.10966 -0.99775 1.08756 -3.09462 -1.11509 0.98407 3.08282 3.07089 -1.11313 0.98562 0.99051 3.08968 -1.09476 1.07167 -3.13066 -1.04593 -1.02890 1.05196 3.13669 -3.11083 -1.02997 1.05476 1.05798 -1.06228 3.13957 -3.12213 1.04080 -1.04053 -1.04343 3.11949 1.03816 1.03847 3.12379 -1.07830 -1.06345 1.02187 3.10296 3.13858 -1.05928 1.02181 -3.12585 0.02381 0.00114 -3.13239 3.12560 -0.02394 -0.00140 3.13224 0.00065 -3.13895 3.13426 -0.00534 -0.00011 3.13944 -3.13384 0.00571 -0.00220 -3.14030 3.13740 -0.00070 0.00194 3.14003 -3.13761 0.00049 -0.00002 -0.00003 0.00004 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00006 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00000 -0.00006 0.00003 0.00003 0.00004 -0.00003 -0.00006 0.00001 0.00003 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00015 0.00033 0.00026 0.00004 -0.00005 -0.00001 0.00005 0.00000 0.00000 -0.00022 -0.00002 0.00001 0.00001 -0.00021 -0.00005 -0.00004 -0.00007 -0.00004 -0.00005 -0.00002 -0.00006 -0.00004 -0.00003 -0.00016 0.00000 -0.00014 -0.00002 -0.00006 -0.00002 -0.00007 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-0.00038 -0.00033 -0.00039 0.00032 0.00036 0.00011 0.00015 -0.00035 -0.00055 -0.00014 -0.00033 -0.00002 0.00004 -0.00007 0.00000 0.00008 -0.00002 0.00027 0.00017 -0.00004 -0.00006 -0.00010 -0.00012 0.00001 0.00003 0.00012 0.00013 3.70187 3.62998 3.62180 3.62149 2.93552 2.93663 2.93520 2.69027 2.69070 2.08903 2.08895 2.08883 2.08906 2.08867 2.08890 2.09222 2.09671 2.09023 2.09153 2.09153 2.09666 2.09037 2.09655 2.09182 2.67236 2.07412 2.67213 2.07438 2.67229 2.07184 2.67250 2.07183 2.07150 1.91283 1.91539 1.91944 1.90393 1.90182 1.91029 1.91833 1.91429 1.91628 1.90583 1.90189 1.90708 2.11702 2.11513 2.05093 1.93159 1.93157 1.95390 1.88236 1.87883 1.88299 1.93329 1.95459 1.92875 1.87926 1.88293 1.88244 1.95309 1.91969 1.94795 1.87348 1.88725 1.87931 1.95316 1.95295 1.91914 1.88648 1.87439 1.87429 1.94820 1.92052 1.95162 1.87923 1.88722 1.87401 2.11928 2.09057 2.07330 2.11934 2.09069 2.07313 2.09544 2.09298 2.09477 2.09534 2.09287 2.09497 2.08603 2.09862 2.09853 1.04221 3.13772 -1.04969 3.13265 -1.05502 1.04075 -1.04813 1.04738 -3.14003 1.58983 -1.53640 -0.50762 2.64934 -2.59226 0.56470 1.11128 -3.08610 -0.98478 -3.07604 -0.99024 1.11109 -0.99666 1.08914 -3.09272 -1.11441 0.98382 3.08298 3.07175 -1.11321 0.98596 0.99107 3.08930 -1.09473 1.07244 -3.12999 -1.04524 -1.02819 1.05256 3.13731 -3.11011 -1.02936 1.05539 1.05832 -1.06200 3.13988 -3.12176 1.04111 -1.04019 -1.04306 3.11982 1.03851 1.03806 3.12342 -1.07873 -1.06384 1.02153 3.10256 3.13821 -1.05961 1.02142 -3.12552 0.02417 0.00125 -3.13224 3.12524 -0.02449 -0.00154 3.13191 0.00063 -3.13891 3.13419 -0.00535 -0.00004 3.13941 -3.13357 0.00588 -0.00224 -3.14035 3.13730 -0.00082 0.00195 3.14006 -3.13749 0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000016 0.004956 0.001342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.625362e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 3 4 5 6 7 8 9 10 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 29 12 30 13 31 13 32 33 1.959 1.921 1.9164 1.9163 1.5534 1.554 1.5532 1.4236 1.4239 1.1055 1.1056 1.1054 1.1055 1.1053 1.1055 1.1072 1.1096 1.1061 1.1068 1.1068 1.1095 1.1062 1.1095 1.107 1.4142 1.0976 1.4141 1.0977 1.4141 1.0964 1.4143 1.0964 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 4 1 1 1 6 6 7 1 1 9 1 1 1 14 14 15 1 1 1 17 17 18 2 2 2 20 20 21 2 2 2 23 23 24 2 2 2 26 26 27 3 3 11 3 3 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 5 4 5 5 6 7 8 7 8 8 9 10 10 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 29 12 30 30 13 31 31 13 32 32 12 33 33 109.6017 109.7581 109.9928 109.0937 108.9568 109.4175 109.9123 109.6767 109.7982 109.197 108.9692 109.2684 121.3039 121.1747 117.516 110.6958 110.6532 111.9946 107.8259 107.6494 107.8586 110.7975 112.0338 110.4829 107.677 107.8596 107.8287 111.9063 109.9952 111.6046 107.3435 108.1287 107.6748 111.905 111.8957 109.9584 108.0863 107.3973 107.3899 111.6197 110.0403 111.8206 107.6703 108.1308 107.374 121.4233 119.7818 118.7933 121.4263 119.7916 118.7806 120.0578 119.9227 120.0194 120.052 119.9165 120.0314 119.5245 120.24 120.2353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 3 4 4 4 5 5 5 2 2 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 1 1 10 10 1 1 9 9 3 3 29 29 3 3 30 30 9 9 31 31 10 10 32 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 3 3 3 3 3 3 3 3 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 7 8 6 7 8 6 7 8 9 10 9 10 9 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 29 11 29 12 30 12 30 13 31 13 31 13 32 13 32 12 33 12 33 11 33 11 59.6907 179.7533 -60.1671 179.4842 -60.4532 59.6264 -60.0792 59.9834 -179.937 91.1994 -87.9328 -29.0 151.8678 -148.3983 32.4695 63.6177 -176.9023 -56.524 -176.2792 -56.7993 63.579 -57.1671 62.3128 -177.3089 -63.8899 56.3833 176.6328 175.949 -63.7779 56.4716 56.7522 177.0254 -62.7251 61.4019 -179.3736 -59.9275 -58.9515 60.273 179.7191 -178.2373 -59.0128 60.4333 60.6176 -60.8642 179.8843 -178.8846 59.6336 -59.6179 -59.7844 178.7338 59.4823 59.5001 178.9801 -61.7822 -60.931 58.5491 177.7868 179.8277 -60.6923 58.5454 -179.0978 1.3642 0.0651 -179.473 179.0835 -1.3719 -0.0805 179.4642 0.0373 -179.8486 179.5798 -0.3061 -0.0066 179.8764 -179.5557 0.3273 -0.1261 -179.9257 179.7597 -0.0399 0.111 179.9107 -179.7718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.21389999999997 AuxInfo=1/0/N:6,7,8,4,5,13,11,12,9,10,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.960683 0.000000 1.871819 3.119001 0.000000 1.853150 3.060065 3.074516 0.000000 1.853625 3.058806 3.075740 3.070063 0.000000 2.884445 1.544728 3.504794 4.422019 3.440223 0.000000 2.884870 1.545125 4.470944 3.437990 3.436480 2.511748 0.000000 2.884125 1.544791 3.504344 3.441506 4.421089 2.511542 2.511645 0.000000 2.831818 3.861404 1.390858 3.358686 4.324242 4.439051 5.224643 3.693315 0.000000 2.831719 3.915752 1.390849 4.301834 3.332663 3.773078 5.265801 4.504840 2.415987 0.000000 4.136499 5.077352 2.409040 4.716511 5.446717 5.398519 6.517356 4.804117 1.395019 2.789655 0.000000 4.136440 5.118926 2.409131 5.428612 4.698268 4.865883 6.550467 5.452921 2.789926 1.394915 2.415990 0.000000 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0.72414 0.03811 -0.50239 -0.00054 -0.78006 2.48533 1.40282 -0.13703 0.36331 -0.09965 -0.39613 2.23546 -0.02541 0.25720 0.10373 -0.59892 2.15621 0.16492 -2.06207 0.02378 0.06035 -0.00234 -0.03655 -0.10133 -0.00898 -0.00407 -0.14000 0.01291 -0.00349 0.02140 0.00044 -0.03374 -0.01601 -0.00109 -0.03012 -0.00749 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74954 1.22054 0.89674 1.08324 0.80011 0.25788 1.97508 1.97562 1.97545 0.00996 0.00960 0.00986 0.44723 0.45306 0.44796 0.06710 0.13172 0.13723 1.17435 0.81417 0.69798 0.63797 0.85837 0.85412 0.87032 0.05708 0.02784 0.07398 1.17430 0.81398 0.72781 0.60907 0.95982 0.87162 0.81156 0.09343 -0.03426 0.11341 1.17409 0.81436 0.70371 0.83094 0.91629 0.91909 0.95568 0.24489 0.24002 0.28027 1.17409 0.81436 0.70369 0.83159 0.91614 0.96224 0.91281 0.24878 0.28529 0.23546 1.17425 0.81423 0.72407 0.70185 0.92532 0.91521 0.87033 0.23667 0.21624 0.14640 1.17425 0.81423 0.72428 0.70067 0.86817 0.92093 0.92040 0.13915 0.23229 0.23195 1.17425 0.81423 0.72406 0.70246 0.92556 0.86660 0.91899 0.23692 0.13600 0.22748 1.17436 0.81397 0.75386 0.53378 0.91494 0.89173 0.82533 0.01606 0.17297 0.22872 1.17436 0.81397 0.75374 0.53561 0.91437 0.89698 0.82051 0.01137 0.22153 0.18500 1.17438 0.81407 0.75492 0.51257 0.91753 0.89114 0.81617 0.04721 0.16455 0.16165 1.17438 0.81407 0.75499 0.51182 0.91812 0.88543 0.82118 0.05184 0.10539 0.21485 1.17438 0.81412 0.75598 0.52201 0.93016 0.87794 0.81612 0.15667 0.04232 0.15262 0.50709 0.24621 0.50653 0.24692 0.50838 0.25202 0.50714 0.24479 0.50828 0.25166 0.50662 0.24703 0.51684 0.27218 0.51457 0.27360 0.51538 0.24974 0.51658 0.26513 0.51659 0.26494 0.51432 0.27276 0.51579 0.24770 0.51455 0.27312 0.51693 0.27231 0.52272 0.24421 0.52279 0.24291 0.52144 0.24707 0.52145 0.24724 0.52085 0.24578 -0.1744 0.1144 0.1562 0.2606 -85.4015 -86.6329 -89.4839 1.3744 2.1023 -3.0870 1.7712 0.5399 -2.3111 1.3744 2.1023 -3.0870 -85.1651 -11.6172 -14.0500 -25.6960 -8.7579 -13.0374 -18.2131 -1.7520 -4.0983 8.4501 -2523.7219 -809.3638 -801.1792 18.3004 28.9052 -8.1880 -22.2286 -20.4069 3.6992 -553.2615 -565.1238 -248.6306 -16.0302 -8.8349 -12.4317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.21389999999997 AuxInfo=1/0/N:6,7,8,4,5,13,11,12,9,10,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.958973 0.000000 1.920990 3.170600 0.000000 1.916396 3.169912 3.125898 0.000000 1.916298 3.174390 3.123156 3.128345 0.000000 2.885021 1.553377 3.542976 4.526329 3.554149 0.000000 2.881413 1.553996 4.526372 3.548017 3.548380 2.532859 0.000000 2.882912 1.553204 3.545859 3.540923 4.528038 2.528630 2.533839 0.000000 2.925525 3.998424 1.423611 3.422555 4.393031 4.563705 5.360695 3.835363 0.000000 2.923933 3.964655 1.423867 4.409724 3.435901 3.784291 5.331892 4.528941 2.434549 0.000000 4.253345 5.225746 2.475076 4.800297 5.535070 5.537781 6.667308 4.955457 1.414224 2.819303 0.000000 4.252184 5.199675 2.475222 5.550059 4.807893 4.912651 6.643912 5.511542 2.819435 1.414093 2.443574 0.000000 4.785635 5.734488 2.864754 5.714313 5.709471 5.688487 7.226493 5.695568 2.450149 2.450064 1.414141 1.414256 0.000000 2.528254 3.404536 4.090036 1.105480 3.313172 4.823317 3.271562 3.915066 4.507174 5.293355 5.896261 6.519129 6.777559 0.000000 2.527724 4.134072 3.304769 1.105554 3.356001 5.361760 4.571939 4.535933 3.479019 4.493362 4.724187 5.516818 5.616832 1.786787 0.000000 2.545809 3.364619 3.382948 1.105375 4.101609 4.797795 3.845628 3.222406 3.273748 4.785257 4.602655 5.780176 5.709313 1.784636 1.787074 0.000000 2.529563 3.413864 4.088557 3.311348 1.105492 3.935076 3.277598 4.827830 5.279594 4.518140 6.506416 5.902961 6.773681 3.116343 3.629427 4.327564 0.000000 2.546179 3.369657 3.381939 4.101740 1.105280 3.238123 3.842789 4.803360 4.778801 3.278044 5.773385 4.603853 5.705722 4.327477 4.382809 4.987300 1.784882 0.000000 2.525278 4.135966 3.295942 3.356899 1.105522 4.545406 4.573291 5.359403 4.453762 3.506772 5.480755 4.740557 5.604311 3.636443 3.210508 4.381784 1.787154 1.786632 0.000000 3.093938 2.218595 3.897448 4.832626 3.105746 1.107183 2.791347 3.512346 5.123442 3.905835 6.093886 5.108678 6.090933 5.025172 5.570035 5.322232 3.411114 2.541728 4.115724 0.000000 3.883318 2.196093 4.549828 5.356073 4.568950 1.109561 2.774055 2.758606 5.436384 4.787632 6.354402 5.806720 6.519152 5.551611 6.276694 5.507347 4.806266 4.225992 5.599348 1.785890 0.000000 3.075270 2.214002 3.072458 4.812371 3.884289 1.106129 3.512687 2.793435 4.020086 3.081592 4.782664 4.022731 4.786610 5.327050 5.529529 5.007027 4.514689 3.493357 4.716995 1.792067 1.788828 0.000000 3.081703 2.218841 4.825481 3.089810 3.889759 3.515378 1.106804 2.799380 5.473142 5.835969 6.845739 7.140062 7.579790 2.584217 4.133778 3.295847 3.502837 4.442514 4.778817 3.824533 3.792931 4.391965 0.000000 3.083873 2.218728 4.823906 3.897473 3.092393 2.796721 1.106809 3.515969 5.855548 5.446919 7.154529 6.822724 7.575426 3.509397 4.784707 4.452321 2.596157 3.289994 4.139704 2.598348 3.139685 3.823378 1.791830 0.000000 3.880423 2.196140 5.356587 4.556843 4.560346 2.768182 1.109528 2.768346 6.127671 6.091282 7.368313 7.337755 7.906128 4.266298 5.615075 4.700664 4.276223 4.702481 5.618789 3.122691 2.545766 3.790174 1.786175 1.786094 0.000000 3.068838 2.214099 3.071456 3.863025 4.812637 2.797742 3.513589 1.106208 3.134778 3.981381 4.067784 4.753082 4.792465 4.489299 4.700316 3.465820 5.329690 5.014640 5.523184 3.830258 3.131130 2.606842 3.823855 4.392351 3.792544 0.000000 3.881935 2.196461 4.549106 4.558812 5.360223 2.755377 2.779457 1.109481 4.839633 5.389869 5.850826 6.314954 6.519992 4.790102 5.591749 4.213236 5.561086 5.514243 6.276849 3.775854 2.519150 3.119223 3.148894 3.796646 2.550962 1.788777 0.000000 3.093466 2.217198 3.907880 3.091988 4.830702 3.511416 2.787931 1.106962 3.959701 5.105472 5.157259 6.084436 6.109535 3.386074 4.105543 2.528443 5.022650 5.323796 5.565552 4.392780 3.775450 3.828078 2.596661 3.822199 3.116366 1.791976 1.785997 0.000000 3.045918 4.020821 2.187140 2.947006 4.720148 4.903050 5.223054 3.613633 1.097586 3.436136 2.167948 3.916846 3.436082 4.015150 3.055537 2.502691 5.446821 5.287694 4.821293 5.552812 5.697712 4.540020 5.128301 5.837817 5.981348 3.043418 4.636137 3.435974 0.000000 3.043293 3.960701 2.187600 4.745151 2.979190 3.521632 5.170158 4.841238 3.436299 1.097735 3.916860 2.167813 3.436086 5.468553 4.878789 5.296680 4.040077 2.516000 3.124005 3.341834 4.538753 2.947975 5.800060 5.081255 5.914608 4.476723 5.618225 5.512494 4.355111 0.000000 5.104335 6.006034 3.463458 5.354485 6.496937 6.426522 7.410993 5.512611 2.179220 3.915670 1.096385 3.438818 2.180185 6.450161 5.231828 4.974656 7.422527 6.810177 6.417665 7.065377 7.172590 5.689133 7.487867 7.986975 8.075701 4.592334 6.364667 5.572198 2.489822 5.013234 0.000000 5.102507 5.965469 3.463574 6.517405 5.369148 5.447460 7.373344 6.382987 3.915795 2.179030 3.438874 1.096379 2.180412 7.440566 6.466363 6.818977 6.462912 4.978394 5.265462 5.502804 6.292314 4.523159 7.961746 7.452378 8.025855 5.642935 7.110020 7.042143 5.013215 2.489445 4.347570 0.000000 5.881843 6.780032 3.960969 6.763789 6.758602 6.654912 8.289353 6.662704 3.444840 3.444724 2.182411 2.182464 1.096216 7.839057 6.616517 6.710536 7.834702 6.706481 6.603493 7.059160 7.429257 5.693565 8.652989 8.648034 8.932918 5.700588 7.430455 7.079170 4.340055 4.339982 2.514735 2.514968 0.000000 1.0878351 0.4400148 0.4363016 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 36378 LenC2= 7138 LenP2D= 23339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.14D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -757.521999379773 -757.666611835884 -0.144612456110 -757.943225481517 -0.276613645633 -757.943973163322 -0.000747681805 -757.948032933195 -0.004059769873 -757.948083527622 -0.000050594427 -757.948104403392 -0.000020875770 -757.948105894996 -0.000001491604 -757.948122032374 -0.000016137378 -757.948122474362 -0.000000441987 -757.948122452001 0.000000022361 -757.948122496266 -0.000000044265 -757.948122496998 -0.000000000732 -757.948122497134 -0.000000000137 -757.948122497177 -0.000000000043 -757.948122497160 0.000000000017 -757.948122497 16 7.551553068318e+02 -3.623994361109e+03 1.186769554177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890086. IVT= 116160 IEndB= 116160 NGot= 2818572288 MDV= 2691549783 LenX= 2691549783 LenY= 2691517658 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.86101245e-02 4.50242968e-02 6.14530555e-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 26 27 28 29 30 31 32 33 14 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015629411 -0.014078827 -0.020251207 -0.001122652 -0.001588855 -0.001675553 0.026742374 0.007025696 0.009260586 -0.000275227 -0.001567132 0.015019111 -0.000595379 0.014390907 0.003302997 -0.001527774 -0.000272816 0.002213505 -0.003110792 0.001550139 0.002120482 -0.001212720 0.002040275 0.000162574 -0.008213374 -0.012476529 0.004313712 -0.008527116 0.008693445 -0.009624303 -0.006249418 -0.010931164 0.004393223 -0.006829131 0.007949962 -0.008119487 -0.012605417 -0.002122554 -0.003044370 0.006644195 0.001119776 0.001495933 -0.003914861 0.001986702 0.006715648 -0.000730740 -0.007096422 0.000468521 0.006620036 0.001102565 0.001538139 -0.000609801 0.002736067 -0.006573954 -0.003914682 0.005764127 0.004046287 0.001608755 0.007271821 -0.000491343 0.005465509 -0.004318277 -0.004873366 -0.006948867 -0.000997910 -0.001063487 0.001631895 -0.002515948 0.006522342 0.001590511 0.006970350 -0.000311012 0.003948796 -0.004277120 -0.005985536 -0.007000254 -0.000632534 -0.001313109 0.005481593 -0.003243841 -0.005574406 0.001615820 -0.002678173 0.006769909 0.005245916 -0.002481094 0.004360828 0.005384550 0.005051869 -0.000505820 -0.003628694 -0.005653590 0.002393603 -0.003851040 0.004400181 -0.004171909 -0.006741423 -0.001121095 -0.001518541 0.026742374 0.006597446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -757.957792321446 -757.958210140070 -0.000417818623 -757.958211373341 -0.000001233271 -757.958355240090 -0.000143866749 -757.958355389198 -0.000000149109 -757.958355538063 -0.000000148865 -757.958355691372 -0.000000153309 -757.958355703302 -0.000000011930 -757.958355703630 -0.000000000327 -757.958355703677 -0.000000000048 -757.958355703724 -0.000000000047 -757.958355704 11 7.542764248453e+02 -3.591625985790e+03 1.171060277097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890086. IVT= 116160 IEndB= 116160 NGot= 2818572288 MDV= 2691549783 LenX= 2691549783 LenY= 2691517658 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.429539 -9.904394 -9.903131 -9.903082 -9.902239 -9.902184 -9.894794 -9.892289 -9.879505 -9.876592 -9.876485 -9.868594 -9.868486 -5.050688 -3.461363 -3.461073 -3.460581 -0.766901 -0.716433 -0.668969 -0.668032 -0.627867 -0.611313 -0.607210 -0.602178 -0.537154 -0.534406 -0.488135 -0.461440 -0.421241 -0.399327 -0.393169 -0.380254 -0.378790 -0.376187 -0.368999 -0.364131 -0.345835 -0.344011 -0.339705 -0.329419 -0.327029 -0.326333 -0.318254 -0.310445 -0.296015 -0.281225 -0.280106 -0.259204 -0.253948 -0.232606 -0.222185 -0.211950 -0.040539 -0.035007 0.052904 0.063086 0.072769 0.079925 0.095887 0.107100 0.118536 0.120226 0.125220 0.130133 0.131199 0.131744 0.136683 0.137256 0.146601 0.147918 0.165385 0.171083 0.173074 0.178198 0.179084 0.189110 0.195718 0.199061 0.207144 0.224982 0.227310 0.236276 0.239567 0.250213 0.252637 0.260897 0.262569 0.278154 0.283057 0.293805 0.306023 0.307252 0.312479 0.326379 0.331336 0.344122 0.347226 0.355967 0.364437 0.365638 0.376066 0.396815 0.404596 0.406929 0.413638 0.421554 0.428564 0.432280 0.433519 0.449045 0.451542 0.467205 0.474757 0.492328 0.501973 0.530633 0.551207 0.562030 0.586235 0.606177 0.612059 0.625441 0.630525 0.655201 0.682523 0.724149 0.742170 0.790341 0.839658 0.885244 0.892806 0.920826 0.927032 0.942675 0.955984 0.962758 0.972162 0.985458 1.011526 1.023669 1.024209 1.063744 1.087777 1.101726 1.115749 1.117939 1.130568 1.140311 1.156078 1.189241 1.192719 1.220787 1.239606 1.244593 1.280517 1.282007 1.297494 1.320506 1.370299 1.506811 5.078995 5.121328 5.159160 5.726336 22.343927 22.537629 22.552510 22.561797 22.606453 22.611628 22.648762 22.665191 22.667192 22.685713 22.687583 22.783973 143.093191 92.155067 15.956057 15.955268 15.956358 15.955203 15.955301 15.961178 15.955713 15.957067 15.956884 15.957025 15.955990 15.956005 13.056109 12.091490 12.090832 12.093539 1.481010 1.314623 1.600698 1.586895 1.319054 1.294228 1.340820 1.353144 1.454912 1.485744 1.342199 1.011684 1.260121 1.185050 1.353084 1.086122 0.945684 1.015153 1.172431 0.955486 0.990727 0.985301 0.983851 1.002580 1.034415 1.274631 0.971448 1.061434 1.337713 1.242633 1.243694 1.344707 1.454879 1.273031 1.131695 1.282245 1.364916 1.362561 1.093035 1.231285 1.219958 1.372644 1.215639 1.232750 1.048834 1.389063 1.255752 1.308166 0.984285 0.978423 1.183372 1.267098 1.023238 1.152935 1.110587 1.123452 0.786207 0.948906 1.041853 1.328269 1.247444 1.067307 1.350365 1.136119 1.165420 1.198421 1.451909 1.397774 1.260984 1.365068 1.182065 1.638049 1.314144 1.344104 1.532366 1.078544 1.276623 1.399482 1.368710 1.514269 1.576558 1.827818 1.664954 1.518245 1.501597 1.233986 1.486676 1.688516 2.417568 2.313835 1.962967 1.948343 2.192357 2.054174 2.424249 2.077878 2.105386 1.702981 1.603985 1.513704 2.166573 2.443362 2.101210 2.061172 2.407715 2.610055 2.690683 1.650458 1.962818 2.686225 2.431691 2.254959 2.639421 2.861349 3.043151 2.990581 2.991308 2.947859 3.011683 2.967788 3.083009 2.937558 2.826774 2.611131 3.035317 2.729495 2.586551 2.727295 2.708422 2.694529 2.636659 2.656086 2.630504 2.609035 2.621469 2.620130 2.593013 2.638015 2.864090 2.653125 2.846635 2.700426 2.730074 2.901049 9.866237 9.711983 9.737064 22.113539 57.407154 57.411010 57.406796 57.405362 57.397611 57.392289 57.396590 57.396985 57.393096 57.377244 57.396244 57.380658 369.981153 7.542764248453D+02 PT1674.900S 2017-07-21T19:45:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Si C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.352089 -0.066185 -0.140746 -1.079356 -1.084449 -0.724577 -0.726324 -0.726547 -0.325719 -0.327442 -0.254192 -0.252059 -0.242326 0.246696 0.246551 0.239598 0.248074 0.240063 0.246346 0.210984 0.211830 0.234878 0.218284 0.218477 0.212914 0.236504 0.212337 0.210764 0.233071 0.234294 0.231489 0.231307 0.233372 0.00000 -9.90218 -9.89479 -9.89229 -9.87951 -9.87659 -9.87649 -9.86859 -9.86849 -5.05069 -3.46136 -3.46107 -3.46058 -0.76690 -0.71643 -0.66897 -0.66803 -0.62787 -0.61131 -0.60721 -0.60218 -0.53715 -0.53441 -0.48814 -0.46144 -0.42124 -0.39933 -0.39317 -0.38025 -0.37879 -0.37619 -0.36900 -0.36413 -0.34584 -0.34401 -0.33971 -0.32942 -0.32703 -0.32633 -0.31825 -0.31044 -0.29602 -0.28123 -0.28011 -0.25920 -0.25395 -0.23261 -0.22219 -0.21195 -0.04054 -0.03501 0.05290 0.06309 0.07277 0.07992 0.09589 0.10710 0.11854 0.12023 0.12522 0.13013 0.13120 0.13174 0.13668 0.13726 0.14660 0.14792 0.16538 0.17108 0.17307 0.17820 0.17908 0.18911 0.19572 0.19906 0.20714 0.22498 0.22731 0.23628 0.23957 0.25021 0.25264 0.26090 0.26257 0.27815 0.28306 0.29380 0.30602 0.30725 0.31248 0.32638 0.33134 0.34412 0.34723 0.35597 0.36444 0.36564 0.37607 0.39681 0.40460 0.40693 0.41364 0.42155 0.42856 0.43228 0.43352 0.44905 0.45154 0.46720 0.47476 0.49233 0.50197 0.53063 0.55121 0.56203 0.58623 0.60618 0.61206 0.62544 0.63053 0.65520 0.68252 0.72415 0.74217 0.79034 0.83966 0.88524 0.89281 0.92083 0.92703 0.94268 0.95598 0.96276 0.97216 0.98546 1.01153 1.02367 1.02421 1.06374 1.08778 1.10173 1.11575 1.11794 1.13057 1.14031 1.15608 1.18924 1.19272 1.22079 1.23961 1.24459 1.28052 1.28201 1.29749 1.32051 1.37030 1.50681 5.07899 5.12133 5.15916 5.72634 22.34393 22.53763 22.55251 22.56180 22.60645 22.61163 22.64876 22.66519 22.66719 22.68571 22.68758 22.78397 143.09319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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0.11406 2.51199 -0.02331 -0.01894 -0.00563 0.07471 -0.00520 -0.03234 -0.64211 -0.34995 -1.04147 0.18438 -0.02132 0.14233 -0.02894 0.68376 0.16103 0.64960 -0.10984 -0.08944 0.95678 0.05135 2.76522 -0.59181 2.44931 -0.09103 -0.01700 0.40290 0.00735 -0.41668 0.18830 -0.25537 -0.46709 -0.05458 -0.01845 0.24415 0.49121 -0.00687 0.90387 0.56289 -0.01965 0.03805 -0.70856 0.00547 -0.59129 0.07213 -0.54450 1.95315 1.89405 0.13976 0.39812 0.03844 -0.05324 2.21614 -0.40930 0.35908 -0.12877 -0.50363 2.17868 -0.10217 -2.05953 0.00881 0.00991 0.00144 -0.04400 -0.10315 0.00144 0.00003 -0.12650 0.01583 -0.00221 0.03034 0.00028 -0.03940 -0.02108 -0.00116 -0.03836 -0.00844 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74955 1.22053 0.89705 1.08325 0.80014 0.31090 1.97381 1.97444 1.97456 0.01063 0.01025 0.01032 0.43420 0.44199 0.44043 0.07498 0.14116 0.13900 1.17438 0.81419 0.69777 0.65209 0.85475 0.85137 0.86605 0.06501 0.03822 0.08718 1.17442 0.81403 0.72898 0.64003 0.93756 0.84459 0.80398 0.10440 0.00091 0.10314 1.17417 0.81441 0.70227 0.83576 0.90727 0.90879 0.93306 0.24395 0.23813 0.28926 1.17417 0.81441 0.70233 0.83543 0.90732 0.93714 0.90450 0.24171 0.29297 0.23437 1.17428 0.81425 0.72269 0.70884 0.92100 0.90919 0.86227 0.23373 0.21330 0.14400 1.17429 0.81426 0.72296 0.70702 0.86066 0.91537 0.91468 0.13647 0.22903 0.22936 1.17428 0.81425 0.72275 0.70851 0.92094 0.85787 0.91376 0.23396 0.13150 0.22502 1.17442 0.81402 0.75375 0.55806 0.90341 0.86815 0.82761 0.00840 0.17868 0.23152 1.17442 0.81402 0.75381 0.55696 0.90369 0.87651 0.81899 0.00906 0.21978 0.18869 1.17442 0.81412 0.75461 0.52449 0.90687 0.87356 0.82143 0.04870 0.16655 0.15509 1.17442 0.81412 0.75456 0.52495 0.90668 0.86862 0.82666 0.04758 0.11570 0.20797 1.17443 0.81416 0.75567 0.53911 0.92266 0.85945 0.81754 0.15076 0.06215 0.14099 0.50358 0.25777 0.50256 0.25390 0.50451 0.26328 0.50354 0.25843 0.50455 0.26356 0.50252 0.25377 0.51170 0.27987 0.50930 0.28255 0.51101 0.25395 0.51176 0.27273 0.51172 0.27252 0.50912 0.28124 0.51084 0.25500 0.50934 0.28265 0.51179 0.27922 0.51810 0.25896 0.51806 0.26005 0.51636 0.25870 0.51637 0.25858 0.51615 0.25629 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Si C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.312805 -0.101010 -0.152040 -1.047048 -1.044350 -0.703553 -0.704096 -0.702847 -0.318017 -0.315926 -0.239848 -0.241280 -0.236911 0.238653 0.243545 0.232207 0.238032 0.231895 0.243708 0.208430 0.208154 0.235037 0.215510 0.215764 0.209640 0.234158 0.208011 0.208995 0.222937 0.221891 0.224944 0.225053 0.227557 0.00000 5.37865511e-02 -1.87508404e-03 -2.62554671e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1367 -0.0048 -0.0067 0.1370 -84.9047 -87.5610 -89.5500 1.3606 1.8239 -3.3973 2.4339 -0.2225 -2.2114 1.3606 1.8239 -3.3973 -86.2109 -10.7189 -13.5233 -24.5507 -9.5888 -13.0621 -18.9011 -1.4897 -3.8844 9.3027 -2613.5717 -822.1600 -850.6420 20.5391 32.7037 -10.8810 -23.9435 -18.5209 1.6939 -573.9549 -587.5394 -256.6014 -19.6068 -9.6965 -14.1185 0 -757.9583557 7.999E-9 3.209E-5 1.8095213,-0.1653906,-1.6441307,1.0115635,1.356028,-2.5257797 C01 [X(C12H20Si1)] 0.0537866 -0.0018751 -0.0026255 @ 0.000000880 -0.000028783 -0.000058044 0.000006737 0.000019849 0.000015281 0.000027791 0.000034399 -0.000003821 -0.000058104 -0.000006417 0.000178455 -0.000047261 0.000144948 0.000064053 -0.000015215 0.000012982 -0.000028322 0.000009861 0.000003824 -0.000001968 -0.000014788 -0.000029309 -0.000002865 -0.000040706 -0.000011938 -0.000005295 -0.000053881 -0.000024774 -0.000010420 0.000036042 0.000017787 -0.000004294 0.000032195 -0.000016464 0.000018680 -0.000000851 -0.000001225 0.000010867 -0.000000877 0.000005430 -0.000034166 0.000022951 -0.000021976 -0.000055756 0.000031247 0.000006569 -0.000056594 0.000006364 -0.000032267 -0.000034088 0.000003439 -0.000047553 -0.000014094 0.000033784 -0.000040534 -0.000028792 0.000000315 -0.000016139 0.000000260 -0.000012007 0.000005396 0.000014151 0.000013428 0.000002444 0.000001745 0.000002443 0.000003120 -0.000015829 -0.000003036 -0.000008647 -0.000003586 -0.000009079 0.000009989 0.000008445 0.000016388 -0.000000305 0.000007600 -0.000010577 0.000012964 0.000013902 -0.000000276 0.000005074 -0.000012407 -0.000002761 0.000006195 0.000000517 -0.000007176 -0.000003461 0.000014154 0.000011146 0.000005624 0.000005530 0.000007312 -0.000005365 0.000009983 0.000014271 -0.000001440 0.000006715 172.21389999999997 AuxInfo=1/0/N:6,7,8,4,5,13,11,12,9,10,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000145212 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H20Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.21389999999997 0 1 AuxInfo=1/0/N:6,7,8,4,5,13,11,12,9,10,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3888.inp" -scrdir="/scratch/" chk=000145212-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 000145212 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 28 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000421 0.000093 0.080089 0.025146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.665077e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.3309552271 178 404 178 53 53 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.21389999999997 AuxInfo=1/0/N:6,7,8,4,5,13,11,12,9,10,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.958973 0.000000 1.920991 3.170600 0.000000 1.916395 3.169911 3.125898 0.000000 1.916298 3.174390 3.123156 3.128344 0.000000 2.885022 1.553377 3.542976 4.526329 3.554149 0.000000 2.881413 1.553996 4.526372 3.548016 3.548380 2.532859 0.000000 2.882912 1.553204 3.545859 3.540922 4.528038 2.528631 2.533839 0.000000 2.925525 3.998423 1.423611 3.422555 4.393030 4.563705 5.360694 3.835362 0.000000 2.923934 3.964655 1.423867 4.409724 3.435901 3.784291 5.331892 4.528941 2.434549 0.000000 4.253345 5.225746 2.475075 4.800297 5.535069 5.537781 6.667307 4.955456 1.414224 2.819303 0.000000 4.252184 5.199675 2.475221 5.550058 4.807894 4.912651 6.643911 5.511542 2.819435 1.414093 2.443573 0.000000 4.785634 5.734487 2.864753 5.714312 5.709471 5.688487 7.226493 5.695567 2.450148 2.450063 1.414140 1.414256 0.000000 2.528254 3.404536 4.090036 1.105481 3.313172 4.823318 3.271562 3.915066 4.507174 5.293356 5.896260 6.519129 6.777558 0.000000 2.527724 4.134072 3.304770 1.105554 3.356002 5.361761 4.571939 4.535933 3.479019 4.493362 4.724188 5.516818 5.616832 1.786787 0.000000 2.545809 3.364619 3.382948 1.105375 4.101609 4.797796 3.845628 3.222405 3.273748 4.785257 4.602655 5.780176 5.709312 1.784636 1.787075 0.000000 2.529563 3.413864 4.088558 3.311348 1.105492 3.935076 3.277598 4.827830 5.279594 4.518140 6.506416 5.902961 6.773681 3.116344 3.629427 4.327564 0.000000 2.546179 3.369657 3.381939 4.101739 1.105280 3.238123 3.842789 4.803360 4.778801 3.278044 5.773384 4.603853 5.705721 4.327477 4.382809 4.987300 1.784883 0.000000 2.525278 4.135966 3.295942 3.356899 1.105522 4.545406 4.573291 5.359403 4.453762 3.506772 5.480755 4.740557 5.604311 3.636443 3.210508 4.381784 1.787154 1.786632 0.000000 3.093938 2.218595 3.897447 4.832625 3.105745 1.107182 2.791346 3.512345 5.123442 3.905835 6.093886 5.108679 6.090933 5.025172 5.570035 5.322232 3.411114 2.541729 4.115724 0.000000 3.883318 2.196093 4.549828 5.356072 4.568949 1.109560 2.774055 2.758606 5.436384 4.787632 6.354401 5.806720 6.519151 5.551611 6.276694 5.507347 4.806266 4.225991 5.599347 1.785889 0.000000 3.075270 2.214002 3.072458 4.812371 3.884288 1.106129 3.512687 2.793435 4.020085 3.081592 4.782663 4.022730 4.786610 5.327050 5.529529 5.007027 4.514689 3.493358 4.716995 1.792067 1.788828 0.000000 3.081703 2.218841 4.825481 3.089810 3.889759 3.515378 1.106804 2.799380 5.473142 5.835969 6.845739 7.140062 7.579789 2.584217 4.133778 3.295847 3.502837 4.442514 4.778816 3.824532 3.792931 4.391965 0.000000 3.083873 2.218728 4.823906 3.897473 3.092392 2.796721 1.106809 3.515969 5.855547 5.446919 7.154528 6.822724 7.575425 3.509398 4.784708 4.452321 2.596157 3.289994 4.139704 2.598347 3.139684 3.823378 1.791830 0.000000 3.880423 2.196141 5.356587 4.556843 4.560345 2.768182 1.109529 2.768347 6.127671 6.091282 7.368313 7.337756 7.906128 4.266299 5.615076 4.700665 4.276223 4.702481 5.618789 3.122691 2.545766 3.790174 1.786175 1.786094 0.000000 3.068839 2.214099 3.071456 3.863024 4.812637 2.797743 3.513589 1.106208 3.134778 3.981381 4.067784 4.753081 4.792465 4.489299 4.700317 3.465820 5.329690 5.014640 5.523184 3.830258 3.131131 2.606842 3.823855 4.392351 3.792544 0.000000 3.881934 2.196461 4.549106 4.558811 5.360222 2.755377 2.779456 1.109481 4.839633 5.389869 5.850826 6.314953 6.519991 4.790102 5.591749 4.213236 5.561086 5.514243 6.276848 3.775853 2.519150 3.119222 3.148894 3.796646 2.550962 1.788777 0.000000 3.093466 2.217198 3.907880 3.091988 4.830702 3.511417 2.787931 1.106962 3.959701 5.105473 5.157259 6.084436 6.109535 3.386075 4.105544 2.528443 5.022651 5.323797 5.565552 4.392780 3.775451 3.828078 2.596661 3.822199 3.116367 1.791976 1.785997 0.000000 3.045918 4.020820 2.187140 2.947005 4.720147 4.903050 5.223053 3.613632 1.097586 3.436136 2.167947 3.916845 3.436081 4.015150 3.055537 2.502691 5.446820 5.287694 4.821293 5.552811 5.697712 4.540019 5.128300 5.837817 5.981348 3.043418 4.636137 3.435975 0.000000 3.043294 3.960701 2.187600 4.745151 2.979190 3.521633 5.170158 4.841239 3.436299 1.097736 3.916860 2.167813 3.436086 5.468554 4.878790 5.296681 4.040077 2.516000 3.124006 3.341834 4.538752 2.947976 5.800060 5.081255 5.914608 4.476724 5.618225 5.512495 4.355111 0.000000 5.104335 6.006034 3.463458 5.354485 6.496937 6.426522 7.410993 5.512611 2.179220 3.915670 1.096386 3.438817 2.180185 6.450161 5.231828 4.974656 7.422527 6.810177 6.417665 7.065377 7.172590 5.689133 7.487867 7.986975 8.075702 4.592334 6.364667 5.572198 2.489821 5.013235 0.000000 5.102507 5.965469 3.463573 6.517405 5.369148 5.447461 7.373343 6.382987 3.915795 2.179030 3.438874 1.096379 2.180412 7.440566 6.466363 6.818977 6.462913 4.978394 5.265462 5.502805 6.292314 4.523159 7.961746 7.452377 8.025855 5.642935 7.110020 7.042143 5.013215 2.489445 4.347570 0.000000 5.881843 6.780032 3.960968 6.763789 6.758602 6.654912 8.289352 6.662704 3.444840 3.444724 2.182411 2.182464 1.096216 7.839057 6.616518 6.710536 7.834702 6.706480 6.603493 7.059160 7.429257 5.693564 8.652989 8.648033 8.932918 5.700588 7.430455 7.079170 4.340054 4.339982 2.514736 2.514967 0.000000 C12H20Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.21389999999997 AuxInfo=1/0/N:6,7,8,4,5,13,11,12,9,10,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33SiCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0878351 0.4400148 0.4363016 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= 7503 NPrTT= 36378 LenC2= 7138 LenP2D= 23339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.14D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -757.560091462171 -757.692855694459 -0.132764232289 -757.954992938944 -0.262137244485 -757.954400563934 0.000592375010 -757.957993947408 -0.003593383474 -757.958099474207 -0.000105526799 -757.958123456740 -0.000023982533 -757.958333001760 -0.000209545020 -757.958333276297 -0.000000274537 -757.958333300470 -0.000000024173 -757.958333352733 -0.000000052263 -757.958333362500 -0.000000009767 -757.958333363216 -0.000000000716 -757.958333363251 -0.000000000034 -757.958333363226 0.000000000024 -757.958333363 15 7.542765969462e+02 -3.591626320462e+03 1.171060434925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783516. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.62D-15 1.00D-09 XBig12= 2.57D+02 9.25D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 3.25D+01 1.44D+00. 99 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 1.27D-01 5.69D-02. 99 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 2.48D-05 8.62D-04. 45 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 9.52D-09 1.40D-05. 4 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 6.96D-13 7.21D-08. 1 vectors produced by pass 6 Test12= 6.62D-15 1.00D-09 XBig12= 3.16D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 446 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.409 -9.338 126.591 -5.566 -12.896 140.221 298.097 -22.732 212.902 -13.713 -42.615 258.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1860.900S 2017-07-21T19:53:13.000+02:00 -65.42953 -9.90439 -9.90313 -9.90308 -9.90224 -9.90219 -9.89479 -9.89229 -9.87950 -9.87658 -9.87649 -9.86858 -9.86849 -5.05068 -3.46135 -3.46107 -3.46057 -0.76690 -0.71643 -0.66897 -0.66803 -0.62786 -0.61131 -0.60721 -0.60218 -0.53715 -0.53441 -0.48814 -0.46144 -0.42123 -0.39932 -0.39317 -0.38025 -0.37879 -0.37619 -0.36900 -0.36413 -0.34583 -0.34401 -0.33970 -0.32942 -0.32703 -0.32633 -0.31826 -0.31045 -0.29602 -0.28123 -0.28011 -0.25920 -0.25395 -0.23261 -0.22218 -0.21195 -0.04054 -0.03501 0.05291 0.06312 0.07277 0.07995 0.09589 0.10711 0.11853 0.12022 0.12521 0.13014 0.13121 0.13175 0.13668 0.13726 0.14661 0.14791 0.16539 0.17109 0.17308 0.17822 0.17908 0.18911 0.19572 0.19906 0.20715 0.22498 0.22730 0.23627 0.23956 0.25020 0.25264 0.26090 0.26258 0.27816 0.28306 0.29380 0.30603 0.30725 0.31248 0.32637 0.33133 0.34412 0.34723 0.35597 0.36443 0.36564 0.37609 0.39681 0.40459 0.40691 0.41363 0.42156 0.42856 0.43228 0.43353 0.44903 0.45152 0.46722 0.47477 0.49235 0.50197 0.53064 0.55126 0.56206 0.58625 0.60621 0.61208 0.62545 0.63053 0.65519 0.68254 0.72415 0.74219 0.79036 0.83966 0.88527 0.89281 0.92083 0.92703 0.94268 0.95598 0.96276 0.97217 0.98545 1.01152 1.02367 1.02422 1.06375 1.08778 1.10173 1.11575 1.11793 1.13056 1.14031 1.15607 1.18924 1.19272 1.22079 1.23961 1.24459 1.28053 1.28201 1.29749 1.32050 1.37030 1.50682 5.07900 5.12133 5.15917 5.72635 22.34393 22.53763 22.55251 22.56180 22.60646 22.61164 22.64877 22.66519 22.66719 22.68572 22.68758 22.78397 143.09320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Si C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.313436 -0.101275 -0.152317 -1.047116 -1.044357 -0.703342 -0.704069 -0.702854 -0.318054 -0.315906 -0.239817 -0.241312 -0.236885 0.238614 0.243516 0.232161 0.238042 0.231912 0.243722 0.208386 0.208081 0.234983 0.215503 0.215748 0.209619 0.234191 0.208006 0.208984 0.222975 0.221890 0.224933 0.225060 0.227544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si C C C C C C C C C C C C 1.313436 -0.101275 -0.152317 -0.332825 -0.330681 -0.051891 -0.063200 -0.051673 -0.095078 -0.094016 -0.014885 -0.016252 -0.009341 0.00000 -5.38357900e-02 -3.52669827e-03 -2.30111302e-03 1.83408767e+02 -9.33811300e+00 1.26590707e+02 -5.56554091e+00 -1.28957096e+01 1.40221430e+02 -26.6604 -12.6796 -10.7109 -0.0003 0.0008 0.0013 17.9620 30.1260 62.6741 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0943 29.9032 62.6454 107.6513 123.7311 133.0777 148.3691 159.5536 193.3897 198.5922 215.1901 227.5300 233.2981 260.3792 262.8752 314.3013 326.7048 372.0692 384.2157 391.5143 412.1619 478.8494 544.8363 615.8167 642.8869 687.3059 696.4960 706.5922 747.9366 799.2985 803.3828 811.6279 860.5262 874.6294 892.1542 922.1157 936.5465 937.8928 941.6077 978.5164 988.0212 996.8742 1003.3825 1009.3465 1023.6472 1075.3479 1100.3882 1172.9040 1195.1474 1196.6414 1198.0898 1198.9151 1286.8069 1297.4866 1310.4476 1362.9796 1371.5767 1372.4109 1398.4872 1417.8247 1442.5282 1447.3661 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0.0120 0.0322 0.0451 0.0487 0.0253 0.0821 0.0543 0.0666 0.0555 0.0524 0.1834 0.2008 0.2166 0.2147 0.2492 0.3529 0.4614 0.5214 1.4378 1.0793 1.4242 0.7563 0.5140 0.5920 0.5895 0.4997 1.0487 0.5447 0.6710 0.6846 0.6868 0.8596 0.8744 0.6375 0.7908 3.5790 0.7663 0.8273 0.8418 1.8589 1.1753 1.9563 0.8561 1.9047 2.3505 0.9602 2.3038 1.1880 1.1838 1.4657 4.8602 1.3167 1.3235 1.3786 2.5214 1.2942 1.3018 1.3054 1.3647 1.3228 1.3284 1.3273 2.3887 1.3599 1.3587 1.3795 7.9777 8.7587 5.3102 5.3117 5.3302 5.4155 5.4194 5.9575 5.9605 5.9733 6.0597 6.0756 6.0810 6.1435 6.1480 6.1553 6.1594 6.1848 6.1965 6.2814 6.3565 6.4675 0.0042 0.0000 0.0582 0.0220 0.1103 0.0818 0.1322 0.6130 0.2494 0.0945 3.2236 0.1249 0.1861 0.1328 0.1412 2.5807 3.0263 1.1254 2.0952 0.0173 16.9357 16.4878 7.5206 0.0508 14.9269 6.9559 11.1282 55.8452 40.9424 32.6366 11.2564 14.4288 0.2336 144.9588 87.8821 0.6583 2.9981 5.7223 0.3357 0.0495 0.7093 0.0769 6.9711 3.6915 0.4235 2.3923 31.8866 0.1308 13.3902 0.7395 1.1310 1.2040 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