Gaussian 09 GINC-KIMIK2072 CBGUSER 000286940 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.20259999999996 0 1 AuxInfo=1/0/N:13,3,4,5,10,11,12,8,9,7,6,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;;s6;s6;s7;s7s8;s7s9;s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19695.inp" -scrdir="/scratch/" chk=000286940.chk nprocshared=4 mem=3GB #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 000286940 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 28 16 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 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 13 2 3 4 5 6 14 15 16 17 18 19 20 21 22 8 9 10 11 12 11 23 12 24 13 25 26 27 28 29 30 31 1.6088 1.8569 1.8574 1.8569 1.3389 1.1019 1.0994 1.1004 1.1001 1.1016 1.0994 1.0997 1.1001 1.1018 1.4055 1.4047 1.505 1.405 1.4041 1.394 1.0865 1.3945 1.0864 1.5287 1.1094 1.1094 1.0897 1.0897 1.0966 1.0951 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 2 2 8 10 10 11 6 6 11 6 6 12 7 7 7 13 13 25 7 7 8 7 7 9 10 10 10 29 29 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 9 9 11 12 12 11 23 23 12 24 24 13 25 26 25 26 26 8 27 27 9 28 28 29 30 31 30 31 31 108.5227 108.6719 108.5324 110.3332 110.396 110.3261 109.3061 111.5035 111.4629 108.3305 108.2408 107.8895 111.2635 109.592 111.3048 108.1917 108.1384 108.2462 111.5039 111.4653 109.3038 107.8935 108.2934 108.2732 118.7986 118.8772 122.3242 120.139 120.2085 119.6499 118.1553 120.1459 121.6988 118.1545 120.2263 121.6192 111.2256 110.325 110.3404 109.8123 109.804 105.1619 120.8497 119.7844 119.3659 120.8657 119.8269 119.3073 111.3647 111.3132 111.3687 107.7505 107.0883 107.7507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 1 1 2 2 6 6 23 23 -1 -2 180.0004 estimate D2E/DX2|estimate D2E/DX2 179.9997 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 3 3 4 4 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 2 2 9 9 2 2 8 8 11 11 11 12 12 12 10 10 12 12 10 10 11 11 6 6 23 23 6 6 24 24 7 7 7 25 25 25 26 26 26 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 8 9 8 9 8 9 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 11 23 11 23 12 24 12 24 13 25 26 13 25 26 8 27 8 27 9 28 9 28 7 27 7 27 7 28 7 28 29 30 31 29 30 31 29 30 31 -119.9102 60.0761 0.0925 -179.9212 120.0925 -59.9212 177.8927 -62.3594 58.282 58.9307 178.6786 -60.6801 -63.2782 56.4697 177.111 60.3605 179.971 -60.3246 179.2316 -61.1579 58.5465 -58.5183 61.0921 -179.2035 -58.2402 62.4083 -177.9406 -177.0633 -56.4149 63.2362 60.7236 -178.628 -58.9769 179.9553 -0.1484 -0.0307 179.8656 -179.9128 0.0489 0.0732 -179.9652 -89.4586 32.6558 148.4269 89.9574 -147.9283 -32.1571 179.7518 -0.177 0.3325 -179.5962 -179.7072 0.1843 -0.2884 179.6031 -0.1738 179.7552 179.9316 -0.1394 0.0882 -179.8038 -179.8729 0.2351 -59.743 179.9905 59.721 177.8459 57.5794 -62.6901 62.6819 -57.5846 -177.8541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 7021 NPrTT= 34256 LenC2= 6362 LenP2D= 20518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.97D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00130 0.00379 0.00501 0.00649 0.01136 0.01483 0.01558 0.01966 0.01975 0.02088 0.02099 0.02110 0.02135 0.02139 0.02403 0.03245 0.03951 0.04138 0.05002 0.05463 0.05524 0.05594 0.05674 0.06087 0.06123 0.06215 0.06310 0.06372 0.09501 0.10208 0.12456 0.12846 0.12924 0.14198 0.15283 0.15578 0.15768 0.15966 0.15992 0.16006 0.16022 0.16048 0.16074 0.16162 0.16220 0.16355 0.16393 0.16799 0.17205 0.21354 0.21993 0.22086 0.22273 0.22704 0.23190 0.24895 0.25413 0.28621 0.29548 0.32554 0.32666 0.32905 0.33327 0.33480 0.33538 0.33612 0.33697 0.33732 0.33779 0.33785 0.33953 0.34020 0.34068 0.34297 0.34721 0.34879 0.35164 0.35770 0.37806 0.40963 0.41729 0.44975 0.45735 0.50434 0.54127 0.70270 RFO step: Lambda=-1.12919442D-07. 1 2 3 0.00198200 0.00000242 0.00000000 0.00000209 0.00000022 0.00000022 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 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 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 3.33707 3.58230 3.60421 3.60241 2.63044 2.08898 2.08682 2.08684 2.08667 2.09067 2.08805 2.08684 2.08788 2.09051 2.68169 2.67972 2.87777 2.67701 2.68444 2.67057 2.07095 2.66220 2.06827 2.93432 2.09204 2.09287 2.07407 2.07416 2.08870 2.09011 2.08856 1.77620 1.91697 1.90968 1.94679 1.95193 1.95399 1.94345 1.92781 1.92981 1.88922 1.88909 1.88268 1.96253 1.92525 1.92487 1.88240 1.88288 1.88345 1.95714 1.92608 1.92859 1.88175 1.88354 1.88438 2.16262 2.04043 2.08010 2.11827 2.11150 2.05291 2.09261 2.10277 2.08776 2.09649 2.06536 2.12132 1.96500 1.91758 1.91706 1.90100 1.89938 1.86077 2.12287 2.08267 2.07764 2.12138 2.08259 2.07920 1.93432 1.93874 1.93380 1.88811 1.87751 1.88933 2.30683 3.20301 -3.11729 0.06470 -0.96133 2.22067 1.02864 -2.07255 -3.13325 -1.03356 1.04907 1.10692 -3.07658 -0.99394 -1.09647 1.00322 3.08586 1.19432 -2.98687 -0.90803 -3.13314 -1.03114 1.04770 -0.93089 1.17111 -3.03324 -1.07077 1.02738 3.11025 -3.02513 -0.92698 1.15589 1.05861 -3.12643 -1.04355 3.13612 0.00476 0.00353 -3.12783 -3.13688 -0.00022 -0.00367 3.13299 -1.63646 0.48555 2.52714 1.47021 -2.69097 -0.64937 3.10404 -0.04195 -0.00376 3.13344 -3.10431 0.04175 0.00363 -3.13350 0.00023 -3.13698 3.13168 -0.00553 0.00005 3.13718 -3.13645 0.00068 -1.03524 -3.13477 1.04771 3.11653 1.01701 -1.08370 1.09436 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-0.00002 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00007 -0.00009 0.00006 -0.00012 0.00002 0.00003 -0.00005 0.00000 0.00009 -0.00007 -0.00001 0.00004 -0.00002 0.00018 0.00003 0.00008 0.00000 0.00005 0.00002 0.00007 0.00004 0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00014 -0.00028 0.00039 0.00085 -0.00059 -0.00022 -0.00008 -0.00046 0.00043 -0.00010 0.00012 0.00010 -0.00049 -0.00031 0.00069 -0.00007 0.00017 0.00001 0.00017 -0.00033 0.00001 0.00002 0.00016 -0.00002 -0.00020 0.00033 -0.00013 0.00013 -0.00012 -0.00001 0.00015 -0.00023 0.00008 -0.00001 0.00008 -0.00007 -0.00013 0.00005 0.00004 0.00000 0.00002 0.00003 -0.00009 0.00012 -0.00003 0.00009 -0.00011 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-0.00288 -0.00252 -0.00332 -0.00335 -0.00368 -0.00293 -0.00295 -0.00328 -0.00344 -0.00347 -0.00380 0.00029 0.00028 0.00006 0.00005 -0.00027 -0.00028 -0.00005 -0.00007 0.00140 0.00131 0.00145 0.00111 0.00102 0.00116 -0.00024 -0.00036 0.00004 -0.00008 0.00024 0.00039 -0.00003 0.00011 -0.00005 0.00007 -0.00004 0.00008 0.00004 -0.00010 0.00006 -0.00009 0.00041 0.00039 0.00039 0.00043 0.00041 0.00041 0.00037 0.00035 0.00035 3.33732 3.58224 3.60404 3.60247 2.63027 2.08898 2.08686 2.08679 2.08669 2.09077 2.08796 2.08682 2.08792 2.09049 2.68192 2.67969 2.87786 2.67704 2.68445 2.67055 2.07100 2.66228 2.06829 2.93434 2.09204 2.09284 2.07408 2.07418 2.08871 2.09014 2.08858 1.77592 1.91674 1.91022 1.94774 1.95126 1.95368 1.94354 1.92725 1.93014 1.88917 1.88923 1.88273 1.96192 1.92488 1.92571 1.88229 1.88309 1.88350 1.95745 1.92572 1.92849 1.88176 1.88372 1.88436 2.16252 2.04068 2.07996 2.11835 2.11143 2.05289 2.09278 2.10249 2.08786 2.09646 2.06550 2.12121 1.96484 1.91767 1.91710 1.90097 1.89941 1.86082 2.12277 2.08275 2.07766 2.12149 2.08249 2.07920 1.93428 1.93878 1.93379 1.88812 1.87753 1.88931 2.30686 3.20197 -3.12007 0.06127 -0.96308 2.21826 1.02665 -2.07520 -3.13394 -1.03464 1.04792 1.10623 -3.07765 -0.99509 -1.09698 1.00233 3.08489 1.19256 -2.98943 -0.91023 -3.13484 -1.03364 1.04556 -0.93296 1.16824 -3.03575 -1.07409 1.02403 3.10658 -3.02806 -0.92993 1.15261 1.05517 -3.12989 -1.04735 3.13641 0.00504 0.00359 -3.12779 -3.13715 -0.00051 -0.00372 3.13292 -1.63506 0.48686 2.52859 1.47132 -2.68994 -0.64821 3.10379 -0.04231 -0.00372 3.13335 -3.10407 0.04214 0.00359 -3.13339 0.00018 -3.13691 3.13164 -0.00545 0.00009 3.13708 -3.13639 0.00060 -1.03484 -3.13438 1.04810 3.11696 1.01742 -1.08329 1.09473 -1.00481 -3.10551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000014 0.008895 0.001982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.843488e-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 R28 R29 R30 R31 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 13 2 3 4 5 6 14 15 16 17 18 19 20 21 22 8 9 10 11 12 11 23 12 24 13 25 26 27 28 29 30 31 1.7659 1.8957 1.9073 1.9063 1.392 1.1054 1.1043 1.1043 1.1042 1.1063 1.105 1.1043 1.1049 1.1062 1.4191 1.418 1.5229 1.4166 1.4205 1.4132 1.0959 1.4088 1.0945 1.5528 1.1071 1.1075 1.0976 1.0976 1.1053 1.106 1.1052 -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 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 2 2 2 3 3 4 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 2 2 8 10 10 11 6 6 11 6 6 12 7 7 7 13 13 25 7 7 8 7 7 9 10 10 10 29 29 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 9 9 11 12 12 11 23 23 12 24 24 13 25 26 25 26 26 8 27 27 9 28 28 29 30 31 30 31 31 101.7687 109.8344 109.4165 111.5426 111.8372 111.9555 111.3513 110.4555 110.57 108.2445 108.2367 107.8697 112.4444 110.3085 110.2868 107.8536 107.8812 107.9139 112.1361 110.3564 110.5003 107.8162 107.9191 107.9672 123.909 116.9083 119.1808 121.3681 120.9802 117.6229 119.8979 120.4797 119.6199 120.1199 118.3367 121.5428 112.5859 109.8694 109.8394 108.9192 108.8267 106.6143 121.6318 119.3279 119.0398 121.5461 119.3238 119.1297 110.8285 111.0815 110.7984 108.1807 107.5735 108.2505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 1 2 6 23 -1 132.1714 -DE/DX|=|-0.0001 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 3 3 4 4 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 2 2 9 9 2 2 8 8 11 11 11 12 12 12 10 10 12 12 10 10 11 11 6 6 23 23 6 6 24 24 7 7 7 25 25 25 26 26 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 9 8 9 8 9 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 11 23 11 23 12 24 12 24 13 25 26 13 25 26 8 27 8 27 9 28 9 28 7 27 7 27 7 28 7 28 29 30 31 29 30 31 29 30 -178.6078 3.7071 -55.0802 127.2347 58.9365 -118.7486 -179.5221 -59.2189 60.1076 63.4217 -176.275 -56.9486 -62.8228 57.4804 176.8069 68.4293 -171.1349 -52.0264 -179.5155 -59.0797 60.0288 -53.3359 67.0999 -173.7916 -61.3508 58.8643 178.2043 -173.3272 -53.1121 66.2279 60.6539 -179.131 -59.791 179.6866 0.2727 0.2022 -179.2116 -179.7302 -0.0128 -0.2101 179.5073 -93.7624 27.8199 144.7947 84.2366 -154.181 -37.2063 177.8481 -2.4036 -0.2157 179.5326 -177.8638 2.3921 0.2079 -179.5362 0.0133 -179.7358 179.4321 -0.3169 0.0026 179.7472 -179.7055 0.0391 -59.3151 -179.6089 60.0294 178.5641 58.2704 -62.0914 62.7023 -57.5914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.20259999999996 AuxInfo=1/0/N:13,3,4,5,10,11,12,8,9,7,6,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;;s6;s6;s7;s7s8;s7s9;s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.608776 0.000000 1.856861 2.816751 0.000000 1.857411 2.819830 3.048735 0.000000 1.856915 2.816967 3.049490 3.048648 0.000000 2.947709 1.338934 3.951522 3.955337 3.951788 0.000000 5.725545 4.116771 6.555210 6.560099 6.558097 2.777839 0.000000 3.828340 2.362492 4.954112 4.252354 4.955568 1.405519 2.434282 0.000000 3.829008 2.362713 4.497385 5.172287 4.496548 1.404671 2.434175 2.461691 0.000000 7.230533 5.621758 8.016380 8.019813 8.017029 4.282824 1.504998 3.809150 3.809702 0.000000 5.163900 3.620241 6.177938 5.639595 6.179641 2.401589 1.404984 1.393970 2.814685 2.522376 0.000000 5.164776 3.620707 5.823254 6.353159 5.823679 2.401299 1.404117 2.814517 1.394494 2.522511 2.428451 0.000000 7.909159 6.333386 8.919074 8.672650 8.417788 5.037852 2.503591 4.559427 4.563140 1.528732 3.333689 3.338481 0.000000 2.452526 3.747509 1.101854 3.234592 3.272634 4.967175 7.625345 5.918592 5.553503 9.096807 7.191920 6.898902 9.966967 0.000000 2.480601 3.098977 1.099445 4.010321 3.249547 4.052401 6.480222 5.244442 4.243951 7.894272 6.340143 5.552840 8.791765 1.784613 0.000000 2.480713 3.067422 1.100357 3.282335 4.010822 4.008115 6.425246 4.826445 4.619172 7.837768 5.988734 5.825232 8.882503 1.784343 1.778430 0.000000 2.478348 3.083699 4.008936 1.100085 3.261388 4.032155 6.457368 4.109902 5.311670 7.868203 5.445133 6.389446 8.358663 4.248057 4.876804 4.288782 0.000000 2.456746 3.752461 3.257871 1.101569 3.257190 4.972292 7.631055 5.348782 6.113050 9.101137 6.738180 7.351901 9.743501 3.058616 4.260049 3.594372 1.783338 0.000000 2.478431 3.083794 3.262157 1.099428 4.008622 4.032243 6.455909 4.108981 5.312429 7.868070 5.444146 6.389557 8.657202 3.535629 4.280730 3.115529 1.781003 1.783420 0.000000 2.480804 3.067722 4.010487 3.282953 1.099652 4.008495 6.429899 4.829130 4.617468 7.838768 5.991761 5.825579 8.062018 4.286247 4.256217 4.877976 3.115481 3.594096 4.288877 0.000000 2.480587 3.099289 3.248733 4.010507 1.100069 4.052850 6.483406 5.246186 4.243069 7.895196 6.342175 5.553373 8.280337 3.567545 3.065249 4.256124 4.280568 4.259686 4.876795 1.778409 0.000000 2.452513 3.747633 3.272233 3.234815 1.101810 4.967354 7.627848 5.919935 5.552635 9.097363 7.193491 6.899124 9.511392 3.113565 3.567827 4.286209 3.535467 3.058210 4.247911 1.784328 1.784439 0.000000 3.750495 2.606685 4.993376 3.681060 4.994196 2.165610 3.427929 1.086522 3.438678 4.692379 2.171489 3.900828 5.375338 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-0.00759 -0.00005 0.04045 0.03862 0.01098 -0.10547 -0.09065 0.10471 -0.25440 0.06467 0.01988 -0.22159 -0.02479 0.19065 -0.00195 0.71896 0.03375 0.04574 0.56992 0.41988 0.67839 0.62177 0.18223 -0.01285 0.08346 -0.03881 -0.15334 -0.12175 0.16345 -0.24765 0.17271 -0.01633 -0.00031 -0.00312 -0.00446 0.00397 0.01344 -0.01216 0.00020 0.01944 0.00024 0.00023 0.00136 0.00680 -0.00011 0.00594 0.00465 -0.00050 0.00060 0.00003 0.00010 0.00037 -0.00034 -0.00109 0.00066 -0.00013 0.00085 -0.00004 0.00398 -0.00003 -0.00004 -0.00008 0.00041 0.00041 -0.00014 -0.00042 -0.00036 -0.00291 0.00425 0.00112 -0.00412 0.00786 0.00061 0.00013 -0.02076 0.01290 -0.02271 -0.00117 -0.04270 -0.02301 0.00366 -0.02138 -0.00518 -0.05032 0.02061 -0.01860 -0.04007 0.00789 0.01155 -0.02436 0.00381 -0.00065 0.08917 -0.06095 -0.05497 -0.09053 -0.05498 0.10968 -0.00996 0.00450 -0.00751 0.00822 -0.01355 -0.00217 -0.03864 -0.08023 -0.01258 0.01306 -0.05299 -0.55670 -0.75310 -0.00703 -0.09024 0.00003 0.13131 -0.38585 -0.00919 0.04960 0.73859 -0.47504 -0.38756 0.99001 0.07175 -0.19883 0.46602 0.18866 -0.41771 0.84562 -0.31427 -0.65745 -0.64698 0.54497 -0.40003 -0.15844 0.00861 -0.18446 0.32371 0.26477 -0.67800 0.01744 -0.33938 0.07902 -0.06941 0.32716 -0.12123 0.10577 0.20915 -0.15514 0.26502 0.19207 -0.10806 -0.17262 0.04886 0.57279 -0.07004 0.19145 -0.11783 0.11250 0.46236 0.55272 -0.34188 0.43116 -0.11314 -0.41222 0.41991 0.00767 0.51547 -0.14209 -0.21447 -0.11952 -0.29453 0.07057 0.04987 -0.47836 -0.01242 0.11243 -0.44909 -0.86744 -0.01784 0.47640 0.50658 -0.26878 0.73442 -0.49238 -0.02320 0.46928 -0.05456 -0.77592 -0.14305 -1.43356 -0.03630 -0.06138 -1.01911 -0.80622 -1.33318 -0.27476 -0.36439 0.02643 -0.19556 0.04515 0.39708 0.09062 0.27683 0.66108 -0.15507 -0.05876 0.00827 0.03327 0.02322 -0.02860 -0.04150 0.03769 -0.01171 -0.12378 -0.00570 -0.00050 -0.01154 -0.11462 0.01784 -0.05808 0.01022 -0.00696 -0.00487 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74950 1.22062 0.89564 1.08597 0.80753 0.19241 1.96888 1.97838 1.97867 0.01515 0.00862 0.00855 0.32022 0.47699 0.47777 0.07517 0.13081 0.13080 1.13174 0.86019 0.88252 0.87875 1.04360 1.31162 1.25977 0.24370 0.57243 0.53304 1.17411 0.81443 0.70525 0.81485 0.91433 0.91958 0.95109 0.22882 0.24436 0.26982 1.17411 0.81442 0.70498 0.81548 0.91542 0.95573 0.91399 0.23055 0.27494 0.23844 1.17411 0.81443 0.70524 0.81486 0.91057 0.93188 0.94257 0.22529 0.25426 0.26356 1.17442 0.81408 0.77372 0.23795 0.76193 0.96507 0.82066 -0.01904 -0.21328 0.16249 1.17435 0.81402 0.75532 0.37059 0.90750 0.91141 0.78448 -0.16436 -0.25259 0.18618 1.17432 0.81406 0.75113 0.52593 0.93158 0.91542 0.79802 0.11683 0.14908 0.25737 1.17432 0.81406 0.75081 0.52553 0.92832 0.91925 0.79758 0.12054 0.16536 0.25612 1.17424 0.81422 0.72238 0.67365 0.87393 0.92892 0.88171 0.10922 0.23619 0.12562 1.17437 0.81403 0.75271 0.52941 0.92612 0.93071 0.77034 0.08426 0.14800 0.25120 1.17437 0.81403 0.75271 0.52913 0.92731 0.92899 0.77097 0.10263 0.12827 0.25386 1.17424 0.81435 0.72922 0.66365 0.91512 0.92570 0.87475 0.20860 0.24063 0.13843 0.50356 0.26658 0.50451 0.25220 0.50372 0.24914 0.50417 0.25267 0.50369 0.26642 0.50441 0.25209 0.50399 0.24870 0.50428 0.25270 0.50357 0.26646 0.51693 0.23967 0.51720 0.23969 0.51363 0.28064 0.51366 0.28048 0.52005 0.24517 0.52011 0.24507 0.51427 0.26148 0.51602 0.26803 0.51431 0.26150 -0.9244 0.0716 0.1165 0.9345 -77.7359 -82.6985 -90.4345 -0.5742 -0.6953 -1.2365 5.8870 0.9245 -6.8115 -0.5742 -0.6953 -1.2365 61.8364 -48.0742 2.9840 32.6563 -14.8197 -2.5582 21.9297 -21.1762 -3.2442 -2.1922 -4722.8378 -613.2200 -444.4871 96.6612 -48.5725 104.6059 6.3891 -24.3138 17.7638 -933.8245 -926.2012 -188.3547 3.8498 -2.2520 52.3093 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 0 176.20259999999996 AuxInfo=1/0/N:13,3,4,5,10,11,12,8,9,7,6,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;;s6;s6;s7;s7s8;s7s9;s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.765901 0.000000 1.895672 2.842099 0.000000 1.907266 3.006931 3.144272 0.000000 1.906313 2.998435 3.148970 3.160773 0.000000 2.889514 1.391971 4.226449 3.720429 3.676416 0.000000 5.633134 4.253799 7.089407 6.058037 5.985856 2.863615 0.000000 3.370698 2.481004 5.071609 3.732702 3.725049 1.419091 2.470596 0.000000 4.119787 2.394796 5.115077 5.010501 4.926193 1.418045 2.469130 2.446828 0.000000 7.130497 5.775798 8.611073 7.462949 7.363969 4.385949 1.522850 3.869206 3.864071 0.000000 4.783066 3.751854 6.454491 5.021642 4.988829 2.451579 1.416614 1.413206 2.814937 2.563544 0.000000 5.330412 3.693289 6.485031 6.022451 5.930169 2.449579 1.420544 2.816964 1.408773 2.562044 2.427098 0.000000 7.820729 6.500875 9.272410 8.403313 7.737771 5.158823 2.558623 4.675691 4.607338 1.552775 3.450557 3.363483 0.000000 2.518230 3.830799 1.105438 3.400540 3.401539 5.183879 8.029015 5.873189 6.165583 9.545637 7.280970 7.513465 10.193877 0.000000 2.505244 3.034374 1.104300 4.095484 3.343277 4.371469 7.177919 5.355706 5.070839 8.679281 6.679396 6.451648 9.193082 1.790483 0.000000 2.506813 3.044008 1.104308 3.334629 4.100019 4.396250 7.215070 5.360281 5.122668 8.729723 6.694918 6.504372 9.520100 1.790401 1.785324 0.000000 2.542653 3.335818 4.110924 1.104220 3.356176 3.646625 5.563972 3.247584 4.979448 6.870135 4.390930 5.778627 7.828481 4.408367 4.967443 4.357188 0.000000 2.515222 3.949223 3.351051 1.106335 3.434945 4.766768 7.114118 4.735918 6.073749 8.502449 6.017568 7.107698 9.403937 3.236127 4.370765 3.620304 1.786716 0.000000 2.513952 3.172444 3.358009 1.104951 4.106368 3.869966 6.150628 4.066822 4.975997 7.543625 5.273143 5.994382 8.623161 3.718728 4.348259 3.173738 1.785910 1.787991 0.000000 2.537715 3.263670 4.109056 3.408274 1.104306 3.520065 5.399015 3.174208 4.798955 6.677899 4.284706 5.584625 7.008648 4.430847 4.333191 4.963259 3.235767 3.798495 4.385510 0.000000 2.513974 3.216182 3.309963 4.109619 1.104858 3.895734 6.156799 4.160586 4.936851 7.512088 5.339637 5.957080 7.712352 3.636673 3.127688 4.316445 4.376844 4.420434 4.954490 1.785166 0.000000 2.516924 3.949196 3.419545 3.376296 1.106248 4.713710 7.009020 4.677417 5.997734 8.364540 5.930866 7.008560 8.741328 3.306094 3.721353 4.423896 3.630133 3.284558 4.399375 1.787459 1.788450 0.000000 3.019693 2.759578 4.880660 3.094796 3.162083 2.189176 3.455235 1.095900 3.445678 4.737390 2.174638 3.912728 5.494196 5.515794 5.304215 5.281740 2.440545 3.981113 3.649360 2.496385 3.831186 3.962209 0.000000 4.333916 2.582498 4.920404 5.396902 5.304622 2.163813 3.466585 3.429886 1.094483 4.750560 3.909258 2.189922 5.411093 6.017373 4.739437 4.804980 5.569859 6.416583 5.257590 5.383688 5.186487 6.352301 4.340027 0.000000 7.451372 6.264460 9.056615 7.536259 7.644286 4.885645 2.165790 4.094350 4.611159 1.107062 2.696417 3.430567 2.179776 9.929680 9.234769 9.186468 6.812573 8.532809 7.633919 6.864368 7.921589 8.572416 4.782379 5.574765 0.000000 7.718389 6.238054 9.073069 8.026402 8.149748 4.883914 2.165736 4.591680 4.113639 1.107501 3.399505 2.732039 2.178895 10.056570 9.130178 9.071798 7.501268 9.099480 7.968737 7.548594 8.281246 9.174381 5.529231 4.839351 1.775747 0.000000 5.420479 4.644127 7.203105 5.425141 5.417070 3.440257 2.175897 2.169701 3.912434 2.768675 1.097552 3.425685 3.557400 7.938402 7.495621 7.499520 4.616554 6.331872 5.758526 4.556916 5.861452 6.249399 2.487634 5.006681 2.481920 3.718551 0.000000 6.268119 4.560532 7.253305 7.014342 6.908579 3.438455 2.179421 3.914513 2.166744 2.764431 3.425060 1.097600 3.403360 8.317951 7.131528 7.194959 6.822466 8.104469 6.906460 6.610979 6.843714 7.999633 5.010284 2.515768 3.766737 2.549904 4.337899 0.000000 7.792207 6.364497 9.080654 8.591544 7.734498 5.098952 2.822404 4.902962 4.341605 2.203021 3.881342 3.154358 1.105294 10.043000 8.881076 9.318874 8.142688 9.606824 8.793302 7.118708 7.568439 8.781307 5.811802 4.976215 3.104647 2.545080 4.240475 2.971419 0.000000 8.899886 7.582448 10.367450 9.407218 8.803599 6.226874 3.517501 5.697141 5.637086 2.206793 4.401771 4.329690 1.106040 11.288886 10.295760 10.595633 8.784588 10.405265 9.604012 8.038308 8.789107 9.789157 6.479151 6.408365 2.521719 2.516186 4.352643 4.219608 1.791054 0.000000 7.535596 6.399134 9.073280 8.141148 7.207209 5.108809 2.827443 4.446311 4.824871 2.202583 3.286660 3.783701 1.105219 9.924621 8.998510 9.439622 7.517284 9.077292 8.496797 6.394695 7.181507 8.157024 5.110916 5.704053 2.541753 3.103720 3.211176 4.072088 1.783494 1.791783 0.000000 1.6962319 0.2889624 0.2771735 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 34256 LenC2= 6386 LenP2D= 20614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.38D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -793.436602813589 -793.588442490689 -0.151839677100 -793.860711007415 -0.272268516726 -793.861237236380 -0.000526228966 -793.871275615945 -0.010038379564 -793.871836785149 -0.000561169204 -793.871872478916 -0.000035693768 -793.871874760574 -0.000002281657 -793.871993519846 -0.000118759272 -793.871993955390 -0.000000435544 -793.871993979780 -0.000000024390 -793.871994052396 -0.000000072616 -793.871994055150 -0.000000002754 -793.871994055410 -0.000000000259 -793.871994055472 -0.000000000062 -793.871994055460 0.000000000012 -793.871994055 16 7.910404220104e+02 -3.605710905920e+03 1.149207101771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.63705901e-01 2.81814770e-02 4.58226668e-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 14 8 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 -0.040484542 0.002051336 0.002397298 0.034832425 -0.001449339 -0.002282329 -0.005741563 0.003764925 -0.010522804 -0.006007936 -0.010422151 0.002492316 -0.004354519 0.007593390 0.009014036 -0.004962154 -0.000012334 0.000402063 0.009618771 -0.001786713 -0.005690445 0.001850309 0.000420283 0.000676448 0.002203835 -0.000133785 0.000554637 0.005887746 -0.001828099 -0.009670907 0.003461257 -0.004950973 0.000954055 0.003650946 0.005046834 -0.000614121 0.005724168 0.000551517 0.004877107 -0.003070199 0.001263923 -0.002630921 0.000367527 0.003347832 -0.001115446 0.000028157 -0.001491496 -0.002544241 0.000346211 -0.001827814 0.002739647 -0.003252168 -0.002806229 0.000648948 0.000090028 -0.002804677 -0.002349939 0.000540672 -0.000757549 0.003231128 0.000331518 0.003169765 0.000013349 -0.002742619 0.002075204 0.002517311 -0.004014492 -0.003395879 0.000664623 -0.003786576 0.003778841 -0.000448100 -0.000466370 0.000106264 0.001958640 -0.000505868 0.000561968 0.001828160 0.003306272 -0.004066993 -0.000235726 0.003741373 0.003460416 -0.001495430 -0.001870630 0.005296485 0.001502388 0.007556940 -0.000372121 -0.000011855 -0.002278522 -0.004382831 0.003140111 0.040484542 0.006665073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -793.893133684481 -793.893142780379 -0.000009095897 -793.893142684733 0.000000095645 -793.893142819713 -0.000000134979 -793.893142826444 -0.000000006732 -793.893142827493 -0.000000001049 -793.893142827533 -0.000000000040 -793.893142827538 -0.000000000005 -793.893142828 8 7.901723356825e+02 -3.590278355679e+03 1.141973547648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -65.474445 -18.756251 -9.954971 -9.897923 -9.896197 -9.895621 -9.894151 -9.891784 -9.889905 -9.878853 -9.878650 -9.878251 -9.874787 -5.092868 -3.506108 -3.501911 -3.501904 -0.921922 -0.763770 -0.698005 -0.666281 -0.654072 -0.634549 -0.619713 -0.617275 -0.559114 -0.544249 -0.512748 -0.479120 -0.422769 -0.413864 -0.396941 -0.382026 -0.372123 -0.370845 -0.369639 -0.363304 -0.358553 -0.357760 -0.352789 -0.345504 -0.342962 -0.336530 -0.321897 -0.309748 -0.287443 -0.286337 -0.284918 -0.278808 -0.258223 -0.243772 -0.215998 -0.178816 -0.028429 -0.014835 0.034511 0.054773 0.065790 0.074786 0.094725 0.104116 0.111858 0.114811 0.118690 0.129353 0.132930 0.140926 0.154147 0.159618 0.163036 0.168733 0.175245 0.179149 0.182504 0.185014 0.186395 0.189972 0.199951 0.203086 0.209190 0.210859 0.225478 0.232800 0.252475 0.254998 0.257859 0.265937 0.270364 0.276209 0.282401 0.289715 0.302333 0.321587 0.322947 0.335806 0.336455 0.347835 0.353193 0.368653 0.371174 0.383563 0.389575 0.393746 0.408831 0.417678 0.426727 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0.04212 0.03823 0.02209 -0.03776 -0.00253 -0.03853 0.11460 0.11754 0.09936 0.09790 0.04818 0.06143 -0.01386 -0.00069 -0.01231 0.00130 0.01121 -0.00435 -0.00006 -0.00258 -0.00374 0.00313 0.01287 -0.01386 0.00430 -0.03515 -0.00297 0.00370 0.00585 0.01687 -0.02943 -0.02854 -0.05310 0.01279 0.03723 -0.01233 0.09646 -0.05139 -0.02702 0.05130 -0.00485 0.02143 -0.03027 -0.03649 0.04475 -0.01796 -0.03035 -0.01383 0.07457 0.01961 0.05011 -0.07475 0.00307 -0.00119 -0.01378 0.01486 0.01858 0.00006 -0.00261 0.01256 -0.00407 -0.01673 0.02405 0.04675 -0.01661 -0.02262 -0.00444 -0.00763 0.01749 -0.03070 -0.03536 0.01187 -0.05218 0.01830 -0.01994 0.00959 -0.02292 0.04285 -0.00118 0.01976 -0.08921 -0.00154 -0.00573 -0.07399 0.06296 0.09383 0.04886 0.06870 -0.02686 0.01400 0.02473 0.05202 0.05137 -0.03190 0.09062 0.23736 0.30410 -0.09061 -0.01142 -0.18572 -0.14595 -0.21779 -0.36141 -0.45100 0.76272 0.52488 -0.15559 -0.18740 0.62813 0.21592 0.16332 -0.04321 -0.02734 -0.26446 0.01307 -0.10815 0.29744 -0.21245 0.15902 -0.01326 -0.00039 0.00301 0.00436 0.00328 0.01170 -0.01161 -0.00848 -0.01338 0.00620 -0.00749 0.00073 -0.00531 0.00227 -0.00646 0.00501 -0.00082 0.00057 0.00003 0.00010 0.00025 -0.00042 -0.00068 0.00091 0.00105 -0.00014 0.00008 0.00377 -0.00004 -0.00005 0.00009 0.00039 0.00010 -0.00021 0.00004 -0.00224 -0.00026 0.00388 -0.00202 -0.00368 0.01033 -0.00017 0.00175 0.02299 0.02031 -0.01183 -0.00036 -0.04308 0.02475 -0.00709 0.01376 -0.04699 0.01086 -0.04614 -0.00420 0.02043 0.01592 0.00832 -0.02597 -0.00250 -0.02353 0.09099 0.08239 0.09307 0.08864 0.05044 0.06302 -0.02304 -0.00297 -0.00493 0.01418 -0.01921 0.01052 -0.03653 -0.03467 0.04410 -0.00766 -0.03403 -0.64987 -0.12556 -0.62338 0.07259 -0.11134 0.02778 0.05250 -0.30272 -0.26472 -0.70463 0.59421 0.27735 -0.12019 1.10771 -0.34013 -0.49531 0.55115 0.08913 0.11486 -0.76961 -0.22824 0.81069 0.20601 -0.04340 -0.12183 0.55958 0.21488 0.23639 -0.41435 -0.41538 -0.19801 0.06046 -0.23582 -0.05680 -0.10903 -0.16491 0.16214 0.22778 0.27648 -0.20939 0.61259 -0.12600 -0.10103 -0.12630 0.07822 0.09838 -0.17455 -0.47523 -0.11242 -0.55043 0.54478 -0.30208 0.20613 -0.03180 -0.18911 -0.15478 0.54367 -0.09653 0.03619 -0.22746 -0.20792 0.29359 0.14574 0.34759 0.33181 -0.03894 -0.07406 -0.14013 -0.79705 -0.62735 0.36491 -0.22842 -0.78772 -0.74864 -0.01356 0.05220 0.50727 0.58763 0.24608 0.53061 0.88152 -1.42624 -0.80996 0.19901 0.48076 -0.40514 -0.83065 -0.27318 0.05414 -0.01261 0.56241 0.01653 0.31737 -0.03837 0.73672 -0.16452 -0.07730 0.00791 0.00209 -0.01711 -0.03225 -0.03296 0.04285 0.06125 0.08653 -0.04060 0.04434 -0.00782 0.10895 0.00225 0.05920 0.00525 -0.00581 -0.00605 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74955 1.22055 0.89654 1.08477 0.82096 0.26123 1.96913 1.97651 1.97590 0.01356 0.00954 0.00991 0.35802 0.45753 0.44839 0.11183 0.13635 0.13059 1.13217 0.85967 0.91604 0.93828 0.99423 1.24185 1.23690 0.27788 0.50538 0.50628 1.17415 0.81445 0.70503 0.82654 0.92035 0.92226 0.92017 0.24131 0.25273 0.24814 1.17415 0.81444 0.70238 0.83829 0.90762 0.93516 0.91526 0.22449 0.27472 0.24115 1.17415 0.81444 0.70218 0.83987 0.90827 0.91518 0.93548 0.22454 0.24076 0.27665 1.17448 0.81409 0.77417 0.29626 0.77729 0.87553 0.86824 -0.06732 0.04213 0.06079 1.17440 0.81405 0.75469 0.39085 0.89995 0.84579 0.83582 -0.16287 -0.04770 -0.00264 1.17434 0.81410 0.74850 0.51581 0.92640 0.85683 0.84888 0.10850 0.17114 0.19802 1.17436 0.81409 0.74963 0.54451 0.91083 0.86282 0.85017 0.04470 0.21127 0.21623 1.17427 0.81424 0.72194 0.68013 0.86885 0.90226 0.89930 0.12091 0.18223 0.16896 1.17440 0.81401 0.75029 0.56059 0.91217 0.85765 0.83829 0.06880 0.22058 0.22299 1.17440 0.81406 0.75195 0.54591 0.92407 0.84681 0.83798 0.13694 0.16174 0.18176 1.17428 0.81438 0.72764 0.67580 0.90829 0.89653 0.88890 0.20803 0.19339 0.18487 0.50202 0.27055 0.50181 0.24635 0.50175 0.24627 0.50349 0.25444 0.50143 0.26294 0.50128 0.24571 0.50321 0.24766 0.50154 0.24733 0.50138 0.26369 0.51736 0.26357 0.51251 0.24198 0.51438 0.27993 0.51360 0.28011 0.51661 0.25712 0.51649 0.25472 0.51094 0.26762 0.51151 0.27585 0.51071 0.26867 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 Si O 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 1.369142 -0.608674 -1.025103 -1.027669 -1.031536 0.384352 0.497663 -0.362506 -0.378587 -0.533076 -0.419765 -0.375630 -0.672110 0.227423 0.251844 0.251980 0.242067 0.235628 0.253006 0.249137 0.251135 0.234936 0.219075 0.245518 0.205694 0.206288 0.226272 0.228789 0.221443 0.212645 0.220619 0.00000 -5.16828781e-01 -3.00083536e-01 4.07580849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3136 -0.7627 1.0360 1.8387 -74.3216 -87.4677 -88.1280 0.8780 -1.9540 -2.7106 8.9842 -4.1619 -4.8223 0.8780 -1.9540 -2.7106 56.9090 -61.8836 16.8245 27.6687 -22.9183 7.4030 26.0464 -21.9177 7.9227 -8.7198 -4503.5279 -571.5975 -590.2963 105.9073 -182.0679 86.6087 49.7455 -136.0676 50.0259 -892.5818 -889.1428 -185.4558 8.9843 -59.2224 43.2140 0 -793.8931428 7.226E-9 1.891E-5 6.6795266,-3.0942964,-3.5852302,0.6527848,-1.4527267,-2.0152336 C01 [X(C11H18O1Si1)] -0.5168288 -0.3000835 0.4075808 @ 0.000036685 -0.000026871 0.000027119 0.000013108 0.000046674 -0.000012034 -0.000042872 -0.000022046 0.000018366 0.000053590 0.000015861 -0.000044137 0.000001323 -0.000014887 0.000005729 -0.000036812 0.000006296 -0.000037416 -0.000007163 0.000011923 -0.000028119 0.000037549 -0.000025627 0.000028533 -0.000065276 0.000014345 -0.000000891 0.000017457 -0.000003476 0.000001289 -0.000023476 -0.000001119 0.000020612 0.000028067 -0.000010614 0.000017844 -0.000006122 -0.000004411 -0.000003713 0.000000586 0.000001302 -0.000013824 0.000006498 -0.000000396 0.000005049 0.000014289 0.000002357 -0.000004836 0.000008941 0.000006361 0.000001461 -0.000011336 0.000011224 0.000018162 -0.000022649 -0.000010825 0.000005786 -0.000020258 -0.000024579 0.000006810 0.000035665 -0.000008600 0.000003473 -0.000016960 0.000031359 -0.000011301 -0.000014233 0.000006060 -0.000001143 0.000011753 0.000001516 0.000001102 -0.000000513 -0.000001819 -0.000001197 -0.000002558 0.000008632 0.000001526 0.000006991 -0.000003385 -0.000005038 -0.000003154 -0.000000297 -0.000001546 -0.000000708 -0.000001986 0.000000006 0.000000721 0.000000130 0.000001530 0.000000864 -0.000003102 0.000000797 176.20259999999996 AuxInfo=1/0/N:13,3,4,5,10,11,12,8,9,7,6,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;;s6;s6;s7;s7s8;s7s9;s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000286940 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H18OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.20259999999996 0 1 AuxInfo=1/0/N:13,3,4,5,10,11,12,8,9,7,6,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;;s6;s6;s7;s7s8;s7s9;s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21482.inp" -scrdir="/scratch/" chk=000286940-Freq.chk nprocshared=4 mem=3GB #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 000286940 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 28 16 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 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000156 0.000046 0.086199 0.030963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.797988e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 864.2393425662 174 396 174 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 31 31 31 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 0 176.20259999999996 AuxInfo=1/0/N:13,3,4,5,10,11,12,8,9,7,6,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;;s6;s6;s7;s7s8;s7s9;s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.765901 0.000000 1.895672 2.842099 0.000000 1.907266 3.006932 3.144271 0.000000 1.906312 2.998435 3.148970 3.160772 0.000000 2.889514 1.391970 4.226449 3.720430 3.676415 0.000000 5.633135 4.253799 7.089407 6.058038 5.985856 2.863616 0.000000 3.370699 2.481003 5.071609 3.732703 3.725048 1.419091 2.470596 0.000000 4.119787 2.394795 5.115076 5.010501 4.926192 1.418045 2.469131 2.446828 0.000000 7.130497 5.775797 8.611072 7.462949 7.363969 4.385949 1.522849 3.869205 3.864071 0.000000 4.783065 3.751853 6.454491 5.021642 4.988828 2.451579 1.416614 1.413205 2.814936 2.563544 0.000000 5.330412 3.693289 6.485031 6.022452 5.930169 2.449579 1.420544 2.816964 1.408774 2.562044 2.427098 0.000000 7.820729 6.500874 9.272409 8.403313 7.737771 5.158823 2.558622 4.675691 4.607337 1.552775 3.450557 3.363482 0.000000 2.518230 3.830800 1.105439 3.400539 3.401540 5.183879 8.029016 5.873190 6.165584 9.545637 7.280970 7.513466 10.193877 0.000000 2.505243 3.034374 1.104299 4.095484 3.343277 4.371468 7.177919 5.355706 5.070839 8.679280 6.679395 6.451648 9.193082 1.790483 0.000000 2.506813 3.044009 1.104308 3.334629 4.100019 4.396250 7.215071 5.360281 5.122668 8.729722 6.694917 6.504372 9.520099 1.790401 1.785324 0.000000 2.542653 3.335819 4.110924 1.104221 3.356176 3.646625 5.563972 3.247584 4.979448 6.870135 4.390930 5.778627 7.828481 4.408368 4.967443 4.357189 0.000000 2.515222 3.949222 3.351051 1.106334 3.434945 4.766768 7.114119 4.735918 6.073749 8.502449 6.017568 7.107698 9.403937 3.236126 4.370764 3.620304 1.786716 0.000000 2.513953 3.172445 3.358009 1.104952 4.106369 3.869966 6.150629 4.066822 4.975997 7.543625 5.273143 5.994382 8.623161 3.718729 4.348259 3.173739 1.785910 1.787991 0.000000 2.537715 3.263670 4.109056 3.408274 1.104306 3.520065 5.399016 3.174208 4.798955 6.677898 4.284706 5.584625 7.008648 4.430847 4.333191 4.963260 3.235768 3.798496 4.385511 0.000000 2.513974 3.216182 3.309964 4.109620 1.104858 3.895734 6.156800 4.160586 4.936851 7.512087 5.339637 5.957080 7.712353 3.636674 3.127688 4.316445 4.376844 4.420434 4.954491 1.785166 0.000000 2.516923 3.949196 3.419545 3.376296 1.106248 4.713710 7.009020 4.677417 5.997734 8.364539 5.930865 7.008560 8.741327 3.306094 3.721353 4.423896 3.630133 3.284558 4.399376 1.787459 1.788450 0.000000 3.019693 2.759578 4.880660 3.094797 3.162083 2.189176 3.455236 1.095900 3.445677 4.737390 2.174638 3.912729 5.494196 5.515794 5.304215 5.281740 2.440545 3.981113 3.649360 2.496386 3.831186 3.962209 0.000000 4.333916 2.582498 4.920404 5.396903 5.304622 2.163814 3.466585 3.429887 1.094483 4.750560 3.909258 2.189922 5.411093 6.017373 4.739437 4.804980 5.569860 6.416583 5.257590 5.383688 5.186488 6.352301 4.340028 0.000000 7.451372 6.264460 9.056615 7.536259 7.644285 4.885645 2.165790 4.094349 4.611159 1.107062 2.696417 3.430566 2.179776 9.929680 9.234769 9.186468 6.812573 8.532808 7.633919 6.864368 7.921589 8.572416 4.782379 5.574765 0.000000 7.718389 6.238054 9.073068 8.026402 8.149747 4.883914 2.165735 4.591679 4.113638 1.107501 3.399505 2.732038 2.178895 10.056570 9.130177 9.071798 7.501268 9.099479 7.968737 7.548594 8.281245 9.174380 5.529231 4.839350 1.775747 0.000000 5.420479 4.644126 7.203105 5.425141 5.417070 3.440257 2.175897 2.169701 3.912434 2.768675 1.097552 3.425685 3.557400 7.938402 7.495621 7.499520 4.616554 6.331872 5.758526 4.556916 5.861452 6.249399 2.487634 5.006681 2.481921 3.718551 0.000000 6.268120 4.560532 7.253306 7.014343 6.908579 3.438456 2.179422 3.914513 2.166744 2.764431 3.425060 1.097600 3.403360 8.317952 7.131528 7.194959 6.822467 8.104469 6.906461 6.610979 6.843715 7.999633 5.010285 2.515768 3.766737 2.549903 4.337900 0.000000 7.792207 6.364497 9.080654 8.591545 7.734498 5.098952 2.822403 4.902962 4.341605 2.203021 3.881342 3.154358 1.105294 10.043000 8.881075 9.318874 8.142688 9.606824 8.793302 7.118708 7.568439 8.781306 5.811802 4.976215 3.104647 2.545079 4.240475 2.971418 0.000000 8.899886 7.582448 10.367450 9.407218 8.803599 6.226874 3.517501 5.697140 5.637086 2.206794 4.401771 4.329690 1.106040 11.288886 10.295760 10.595633 8.784587 10.405265 9.604012 8.038308 8.789107 9.789157 6.479151 6.408365 2.521719 2.516186 4.352643 4.219608 1.791054 0.000000 7.535597 6.399134 9.073280 8.141149 7.207209 5.108810 2.827443 4.446312 4.824871 2.202583 3.286661 3.783702 1.105220 9.924623 8.998510 9.439622 7.517284 9.077293 8.496797 6.394696 7.181507 8.157024 5.110916 5.704054 2.541753 3.103720 3.211176 4.072089 1.783495 1.791783 0.000000 C11H18OSi 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 0 176.20259999999996 AuxInfo=1/0/N:13,3,4,5,10,11,12,8,9,7,6,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31SiOCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;;s6;s6;s7;s7s8;s7s9;s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6962321 0.2889624 0.2771735 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= 7021 NPrTT= 34256 LenC2= 6386 LenP2D= 20614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.38D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -793.485846863196 -793.621602231514 -0.135755368318 -793.878802844525 -0.257200613011 -793.881189690550 -0.002386846024 -793.892625718257 -0.011436027707 -793.893109862610 -0.000484144353 -793.893140075680 -0.000030213070 -793.893146263533 -0.000006187853 -793.893104555199 0.000041708334 -793.893104850211 -0.000000295012 -793.893104924751 -0.000000074540 -793.893105146665 -0.000000221914 -793.893105157468 -0.000000010803 -793.893105158221 -0.000000000753 -793.893105158365 -0.000000000144 -793.893105158381 -0.000000000016 -793.893105158 16 7.901725127225e+02 -3.590278590136e+03 1.141973629688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 402653184 MDV= 286633440 LenX= 286633440 LenY= 286602723 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596630. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.68D-15 1.04D-09 XBig12= 2.88D+02 1.15D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.68D-15 1.04D-09 XBig12= 7.24D+01 1.87D+00. 93 vectors produced by pass 2 Test12= 6.68D-15 1.04D-09 XBig12= 2.51D-01 4.92D-02. 93 vectors produced by pass 3 Test12= 6.68D-15 1.04D-09 XBig12= 4.12D-05 5.33D-04. 44 vectors produced by pass 4 Test12= 6.68D-15 1.04D-09 XBig12= 5.23D-09 6.50D-06. 3 vectors produced by pass 5 Test12= 6.68D-15 1.04D-09 XBig12= 2.80D-13 5.23D-08. 1 vectors produced by pass 6 Test12= 6.68D-15 1.04D-09 XBig12= 1.94D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 420 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.305 -2.041 136.333 -1.504 3.037 103.706 308.133 -4.641 264.563 -8.160 10.725 156.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1301.300S 2018-04-15T23:10:28.000+02:00 -65.47445 -18.75625 -9.95497 -9.89792 -9.89619 -9.89562 -9.89414 -9.89179 -9.88990 -9.87885 -9.87865 -9.87825 -9.87477 -5.09287 -3.50611 -3.50191 -3.50191 -0.92192 -0.76377 -0.69801 -0.66628 -0.65407 -0.63455 -0.61971 -0.61727 -0.55911 -0.54425 -0.51275 -0.47912 -0.42277 -0.41386 -0.39694 -0.38203 -0.37212 -0.37084 -0.36964 -0.36330 -0.35855 -0.35776 -0.35279 -0.34550 -0.34296 -0.33653 -0.32190 -0.30975 -0.28744 -0.28634 -0.28491 -0.27880 -0.25822 -0.24377 -0.21600 -0.17882 -0.02843 -0.01484 0.03451 0.05478 0.06581 0.07480 0.09473 0.10411 0.11186 0.11481 0.11869 0.12934 0.13295 0.14093 0.15415 0.15963 0.16303 0.16873 0.17525 0.17915 0.18250 0.18502 0.18639 0.18998 0.19995 0.20309 0.20919 0.21087 0.22550 0.23280 0.25248 0.25501 0.25785 0.26594 0.27037 0.27620 0.28240 0.28972 0.30234 0.32161 0.32295 0.33582 0.33646 0.34786 0.35322 0.36866 0.37117 0.38356 0.38957 0.39377 0.40883 0.41769 0.42675 0.42974 0.43671 0.45391 0.46776 0.47618 0.49006 0.49667 0.50646 0.51114 0.54910 0.55576 0.58145 0.63392 0.63869 0.65244 0.68704 0.72625 0.75881 0.78481 0.83762 0.84184 0.87858 0.88503 0.88803 0.91208 0.95067 0.95700 0.98568 0.99882 1.03365 1.03917 1.05224 1.05971 1.07578 1.08644 1.08846 1.09539 1.10180 1.10742 1.12360 1.13050 1.14883 1.15298 1.15706 1.18598 1.23050 1.26403 1.34622 1.36457 1.48761 1.75183 4.96221 4.98512 5.05027 5.59897 22.30367 22.52909 22.58255 22.58819 22.59120 22.59575 22.61147 22.64874 22.67428 22.72127 22.79796 41.58028 142.94243 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 Si O 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 1.369379 -0.608674 -1.025028 -1.027752 -1.031631 0.384293 0.497652 -0.362513 -0.378606 -0.533180 -0.419701 -0.375657 -0.672085 0.227389 0.251812 0.251948 0.242069 0.235637 0.253000 0.249127 0.251132 0.234941 0.219083 0.245549 0.205727 0.206316 0.226271 0.228798 0.221440 0.212644 0.220619 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 O C C C C C C C C C C C 1.369379 -0.608674 -0.293879 -0.297047 -0.296430 0.384293 0.497652 -0.143430 -0.133057 -0.121137 -0.193430 -0.146859 -0.017381 0.00000 -4.73514273e-01 -5.44188576e-01 5.39653521e-02 2.02305047e+02 -2.04097254e+00 1.36332740e+02 -1.50384601e+00 3.03729203e+00 1.03706372e+02 -24.8343 -8.8217 -0.0019 -0.0017 -0.0010 8.0855 21.6560 26.2227 34.7024 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 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 18.1462 24.1091 31.9447 73.2622 85.7974 100.4799 111.7712 122.0772 167.2738 180.4448 189.9266 214.1834 218.1634 241.0230 263.6002 314.5020 361.3547 401.8567 413.6871 471.3795 536.2871 568.9680 624.0717 642.7145 696.2112 707.7892 731.4820 744.1779 761.4430 783.2995 802.9044 818.2656 823.1911 838.7811 872.0433 910.3159 913.9074 927.7298 937.1715 961.2729 967.7952 1003.9002 1042.2065 1064.3636 1117.5824 1178.5290 1215.5126 1243.9751 1249.1865 1298.8345 1301.4625 1304.3775 1314.4747 1316.1751 1370.0790 1388.1281 1414.6395 1433.6832 1444.6073 1444.8025 1446.5977 1448.2599 1461.9475 1472.0933 1472.6391 1488.3269 1500.3572 1576.8580 1620.9158 2976.0697 2982.7354 2984.6697 2986.0993 2990.9137 3032.9627 3073.7632 3081.4097 3084.4758 3085.7892 3093.9065 3095.0328 3097.5206 3100.4982 3112.8064 3116.1804 3145.6872 3163.0654 2.3508 3.4576 2.3633 2.1670 1.6835 2.4613 1.0281 1.1052 2.6901 2.6069 2.6088 1.3640 3.1684 2.4109 4.0059 2.7997 3.0428 4.3491 2.9715 4.9785 2.6556 3.9194 4.5353 5.8925 2.8876 2.7808 3.3474 1.1941 3.8470 1.1713 1.3738 1.4291 1.3212 1.5493 4.3683 1.5900 1.5415 1.7408 1.3661 1.3565 2.3712 2.6059 1.4594 2.0342 1.2618 1.1289 2.1127 1.2852 4.8089 1.3146 1.2053 1.2178 1.4109 1.2742 4.2479 1.1989 3.4299 1.0539 1.0537 1.0539 1.0494 1.0483 1.0491 1.0436 1.0736 1.1061 2.5407 6.9654 6.5885 1.0352 1.0597 1.0349 1.0350 1.0347 1.1015 1.0999 1.1011 1.0975 1.0974 1.0979 1.0985 1.0983 1.0984 1.0885 1.0891 1.0944 1.0949 0.0005 0.0012 0.0014 0.0069 0.0073 0.0146 0.0076 0.0097 0.0443 0.0500 0.0554 0.0369 0.0888 0.0825 0.1640 0.1632 0.2341 0.4138 0.2996 0.6518 0.4500 0.7476 1.0407 1.4341 0.8247 0.8208 1.0553 0.3896 1.3141 0.4234 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