Gaussian 09 GINC-KIMIK2025 CBGUSER 000219309 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.18059999999997 0 1 AuxInfo=1/0/N:12,8,9,5,6,7,11,10,4,3,2,1/E:(2,3)(4,5,6)/CRV:8.3,10.1/rA:32SiOO1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s4;s2s3s4;s2;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15006.inp" -scrdir="/scratch/" chk=000219309.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219309 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 28 16 16 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 15.9949146 15.9949146 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 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 (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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 4 5 6 7 10 11 10 8 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 28 29 30 31 32 1.9414 1.8636 1.867 1.8655 1.3872 1.4582 1.2141 1.5378 1.535 1.5193 1.1054 1.1004 1.0994 1.1019 1.0996 1.0995 1.1039 1.0994 1.1002 1.0966 1.0981 1.1009 1.0982 1.0964 1.1007 1.5166 1.1045 1.1052 1.0955 1.1004 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 A55 A56 A57 A58 4 4 4 5 5 6 10 1 1 1 8 8 9 1 1 1 13 13 14 1 1 1 16 16 17 1 1 1 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 2 2 3 2 2 2 12 12 28 11 11 11 30 30 31 1 1 1 1 1 1 2 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 7 6 7 7 11 8 9 10 9 10 10 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 4 4 12 28 29 28 29 29 30 31 32 31 32 32 107.6713 109.7968 107.6588 110.6503 110.4758 110.4967 117.8412 110.5573 110.6224 107.0486 110.1758 107.5196 110.8288 110.7142 111.6501 111.7053 107.026 107.7788 107.754 109.9729 111.7872 111.7994 107.5636 107.6115 107.9194 110.5795 111.4964 111.5172 107.9738 107.2812 107.8133 111.8971 111.0788 111.9195 107.0407 108.0662 106.5578 110.9473 111.9523 111.876 107.236 106.3202 108.2306 119.6099 111.2924 129.0942 109.8445 101.1788 108.8195 113.15 112.3283 110.8874 111.4816 110.7777 111.5845 107.5332 107.9795 107.2874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 11 11 10 10 10 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 2 2 2 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 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 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 9 10 8 9 10 8 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 4 12 28 29 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 3 2 3 2 3 30 31 32 30 31 32 30 31 32 -58.7306 178.9453 58.0957 61.8038 -60.5203 178.6301 -177.8553 59.8205 -61.029 -45.711 73.4263 -165.8355 -165.7066 -46.5693 74.1688 71.599 -169.2637 -48.5256 179.0574 -61.5333 59.5803 -62.2287 57.1806 178.2941 60.4535 179.8628 -59.0237 45.3706 165.5117 -73.9116 -71.9471 48.194 168.7707 165.2689 -74.59 45.9867 2.1508 -178.4719 80.9725 -159.2018 -42.3745 -57.6296 -177.1945 63.8377 64.9557 -54.6092 -173.577 -174.1642 66.2709 -52.6969 -179.3014 60.9381 -60.7504 58.1516 -61.6089 176.7026 -60.7253 179.5143 57.8257 95.4422 -85.2553 -145.7447 33.5577 -25.2763 154.0262 174.3544 -65.9373 53.5289 62.1156 -178.1761 -58.7099 -64.382 55.3263 174.7924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 6786 NPrTT= 32696 LenC2= 6515 LenP2D= 21348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.63D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00107 0.00205 0.00290 0.00349 0.00539 0.00659 0.00962 0.01200 0.02150 0.03652 0.04468 0.04789 0.05005 0.05128 0.05291 0.05382 0.05403 0.05449 0.05582 0.05613 0.05654 0.05787 0.05824 0.05942 0.06071 0.06076 0.06093 0.06153 0.06203 0.06364 0.11730 0.13601 0.13854 0.14183 0.14389 0.14996 0.15237 0.15285 0.15774 0.15845 0.15985 0.15997 0.16000 0.16000 0.16002 0.16004 0.16007 0.16017 0.16034 0.16062 0.16119 0.16139 0.16265 0.16886 0.17473 0.21251 0.21595 0.21720 0.22456 0.26559 0.27096 0.28124 0.28897 0.29906 0.30667 0.31481 0.33085 0.33143 0.33213 0.33397 0.33485 0.33582 0.33628 0.33660 0.33664 0.33708 0.33746 0.33752 0.33782 0.33841 0.33894 0.33961 0.34075 0.34127 0.34199 0.37361 0.39483 0.49247 0.89354 RFO step: Lambda=-2.99874143D-06. 1 2 3 0.00120639 0.00000138 0.00000000 0.00000353 0.00000328 0.00000328 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 A57 A58 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 3.75893 3.61463 3.62123 3.61383 2.66187 2.82291 2.37676 2.93657 2.93706 2.87146 2.08774 2.08829 2.08983 2.09068 2.08795 2.08844 2.08623 2.09012 2.08851 2.08769 2.09167 2.08426 2.09193 2.08985 2.08197 2.89516 2.08279 2.08680 2.09010 2.08444 2.08662 1.90143 1.88437 1.91658 1.91790 1.93169 1.91125 2.02940 1.89945 1.90545 1.87010 1.92913 1.89790 1.96008 1.94360 1.93774 1.93035 1.87763 1.88960 1.88267 1.91313 1.95161 1.94983 1.87900 1.87810 1.88934 1.93480 1.92723 1.94220 1.89380 1.88091 1.88309 1.93005 1.92419 1.95041 1.88187 1.90281 1.87232 1.92678 1.92418 1.95559 1.87682 1.87882 1.89933 2.12332 1.96024 2.19907 1.93942 1.80744 1.89538 1.95458 1.93813 1.92413 1.91546 1.93221 1.93703 1.88693 1.88761 1.90335 -1.10574 3.07042 0.94360 0.97644 -1.13058 3.02579 3.05925 0.95223 -1.17459 -0.91043 1.18139 -3.01241 -2.97161 -0.87980 1.20959 1.19852 -2.99285 -0.90346 3.09808 -1.10273 1.01795 -1.11339 0.96898 3.08966 1.01190 3.09427 -1.06823 0.91703 3.01640 -1.17602 -1.18290 0.91647 3.00723 2.98330 -1.20052 0.89024 0.00528 -3.10261 1.49181 -2.68997 -0.64489 -1.04034 -3.11980 1.08282 1.05205 -1.02741 -3.10797 -3.07195 1.13177 -0.94879 3.12692 1.05575 -1.06239 1.03814 -1.03303 3.13202 -1.08474 3.12728 1.00914 1.48659 -1.61955 -2.74624 0.43081 -0.60562 2.57143 3.05602 -1.14562 0.97060 1.04402 3.12557 -1.04139 -1.11541 0.96614 3.08236 0.00001 -0.00002 -0.00004 0.00005 -0.00008 0.00018 0.00004 -0.00011 -0.00009 -0.00007 0.00001 0.00005 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00025 -0.00001 -0.00004 0.00005 0.00006 -0.00008 0.00003 -0.00001 0.00015 -0.00002 -0.00007 -0.00001 -0.00004 0.00006 -0.00015 -0.00009 0.00004 0.00003 0.00013 0.00009 0.00001 -0.00010 -0.00003 0.00000 0.00002 0.00002 0.00001 -0.00005 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00006 0.00001 0.00003 0.00001 -0.00002 0.00027 -0.00025 0.00007 0.00000 -0.00005 0.00000 -0.00004 0.00001 0.00001 -0.00005 0.00002 0.00001 -0.00003 0.00003 -0.00004 -0.00008 -0.00013 -0.00003 -0.00007 -0.00011 -0.00006 -0.00010 -0.00014 -0.00005 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00004 -0.00005 -0.00008 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00004 -0.00007 0.00000 -0.00003 0.00003 0.00003 0.00005 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00015 -0.00022 0.00000 -0.00063 0.00010 -0.00038 -0.00032 -0.00005 -0.00007 -0.00082 0.00023 -0.00017 -0.00037 -0.00014 -0.00007 -0.00031 -0.00030 -0.00010 -0.00004 -0.00014 -0.00012 -0.00017 -0.00013 -0.00022 0.00008 -0.00016 -0.00004 -0.00001 -0.00003 -0.00009 -0.00017 -0.00019 0.00044 -0.00029 0.00005 0.00008 -0.00010 0.00058 0.00065 0.00005 0.00111 -0.00044 -0.00021 -0.00104 -0.00023 -0.00046 -0.00001 0.00049 0.00032 -0.00006 -0.00005 -0.00058 0.00028 -0.00008 0.00024 0.00021 0.00005 -0.00052 -0.00010 0.00029 0.00013 0.00019 0.00031 -0.00003 -0.00094 0.00015 0.00051 0.00002 0.00004 -0.00035 0.00010 0.00034 -0.00036 0.00025 -0.00026 -0.00020 0.00050 -0.00001 0.00021 0.00027 -0.00022 -0.00048 0.00029 0.00066 -0.00061 0.00023 -0.00015 0.00001 -0.00014 0.00109 0.00121 0.00177 0.00133 0.00144 0.00200 0.00130 0.00141 0.00197 0.00997 0.01012 0.00972 0.00949 0.00964 0.00924 0.00954 0.00969 0.00929 0.00347 0.00297 0.00302 0.00356 0.00305 0.00311 0.00362 0.00312 0.00318 -0.00282 -0.00277 -0.00295 -0.00249 -0.00243 -0.00261 -0.00253 -0.00248 -0.00266 -0.00035 -0.00179 -0.00019 -0.00033 0.00022 0.00358 0.00321 0.00381 0.00378 0.00341 0.00401 0.00204 0.00167 0.00227 0.00402 0.00380 0.00366 0.00347 0.00324 0.00310 0.00478 0.00456 0.00441 -0.00208 -0.00358 -0.00084 -0.00233 -0.00224 -0.00374 0.00250 0.00234 0.00191 0.00237 0.00222 0.00179 0.00251 0.00236 0.00192 0.00016 0.00026 0.00003 0.00075 -0.00015 0.00038 0.00043 0.00015 0.00001 0.00083 -0.00019 0.00016 0.00040 0.00014 0.00007 0.00034 0.00036 0.00012 0.00005 0.00016 0.00012 0.00018 0.00013 0.00025 -0.00006 0.00019 0.00004 0.00002 0.00003 0.00008 0.00019 0.00038 -0.00050 -0.00010 0.00036 -0.00053 0.00039 -0.00070 -0.00068 -0.00007 -0.00123 0.00055 0.00015 0.00116 -0.00013 0.00101 -0.00003 -0.00061 -0.00039 0.00012 0.00015 0.00047 -0.00026 0.00011 -0.00020 -0.00029 -0.00025 0.00064 0.00026 -0.00040 -0.00006 -0.00022 -0.00034 0.00001 0.00079 -0.00013 -0.00051 0.00016 -0.00002 0.00030 -0.00004 -0.00027 0.00033 -0.00032 0.00033 0.00024 -0.00061 0.00007 -0.00018 -0.00030 0.00021 0.00045 -0.00031 -0.00087 0.00065 -0.00013 0.00014 -0.00003 0.00023 -0.00207 -0.00229 -0.00291 -0.00171 -0.00193 -0.00255 -0.00160 -0.00181 -0.00244 -0.01255 -0.01273 -0.01195 -0.01239 -0.01257 -0.01178 -0.01277 -0.01295 -0.01216 -0.00476 -0.00423 -0.00445 -0.00439 -0.00386 -0.00408 -0.00457 -0.00404 -0.00425 0.00184 0.00159 0.00191 0.00177 0.00152 0.00184 0.00140 0.00116 0.00147 0.00029 0.00169 0.00023 0.00041 -0.00017 -0.00382 -0.00345 -0.00417 -0.00400 -0.00362 -0.00434 -0.00207 -0.00170 -0.00242 -0.00433 -0.00417 -0.00395 -0.00379 -0.00363 -0.00341 -0.00518 -0.00503 -0.00480 0.00277 0.00422 0.00138 0.00283 0.00296 0.00441 -0.00188 -0.00185 -0.00121 -0.00182 -0.00180 -0.00115 -0.00191 -0.00188 -0.00124 0.00001 0.00004 0.00003 0.00012 -0.00006 0.00000 0.00011 0.00010 -0.00006 0.00000 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00005 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00021 -0.00005 -0.00040 0.00042 -0.00045 0.00028 -0.00012 -0.00003 -0.00002 -0.00013 0.00011 -0.00006 0.00012 -0.00037 0.00055 -0.00005 -0.00013 -0.00007 0.00005 0.00010 -0.00011 0.00002 0.00002 0.00004 -0.00008 -0.00020 0.00011 0.00015 -0.00011 0.00007 -0.00003 -0.00003 -0.00002 -0.00015 0.00002 0.00001 0.00018 0.00002 -0.00005 0.00006 0.00007 -0.00003 -0.00007 0.00007 0.00004 -0.00011 0.00006 0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00021 0.00004 0.00011 -0.00001 -0.00001 0.00009 -0.00097 -0.00108 -0.00114 -0.00038 -0.00048 -0.00055 -0.00031 -0.00041 -0.00047 -0.00259 -0.00262 -0.00223 -0.00289 -0.00293 -0.00253 -0.00323 -0.00326 -0.00286 -0.00130 -0.00127 -0.00143 -0.00083 -0.00080 -0.00097 -0.00094 -0.00092 -0.00108 -0.00099 -0.00118 -0.00105 -0.00071 -0.00090 -0.00077 -0.00113 -0.00132 -0.00118 -0.00006 -0.00010 0.00004 0.00007 0.00005 -0.00024 -0.00024 -0.00035 -0.00022 -0.00021 -0.00033 -0.00003 -0.00003 -0.00015 -0.00030 -0.00037 -0.00029 -0.00032 -0.00039 -0.00031 -0.00040 -0.00047 -0.00039 0.00068 0.00064 0.00054 0.00050 0.00072 0.00067 0.00062 0.00049 0.00070 0.00055 0.00042 0.00063 0.00060 0.00047 0.00069 3.75894 3.61467 3.62126 3.61395 2.66181 2.82291 2.37687 2.93667 2.93700 2.87146 2.08778 2.08828 2.08987 2.09069 2.08795 2.08847 2.08628 2.09014 2.08852 2.08771 2.09168 2.08427 2.09193 2.08988 2.08199 2.89519 2.08279 2.08681 2.09011 2.08444 2.08664 1.90164 1.88431 1.91618 1.91832 1.93124 1.91153 2.02928 1.89942 1.90543 1.86997 1.92923 1.89783 1.96020 1.94323 1.93829 1.93030 1.87750 1.88954 1.88272 1.91323 1.95151 1.94986 1.87902 1.87815 1.88926 1.93460 1.92734 1.94235 1.89369 1.88097 1.88306 1.93002 1.92417 1.95027 1.88189 1.90282 1.87250 1.92681 1.92413 1.95565 1.87689 1.87879 1.89926 2.12339 1.96028 2.19896 1.93949 1.80747 1.89535 1.95457 1.93810 1.92411 1.91524 1.93224 1.93713 1.88692 1.88760 1.90345 -1.10672 3.06935 0.94246 0.97606 -1.13106 3.02524 3.05894 0.95182 -1.17506 -0.91302 1.17876 -3.01464 -2.97451 -0.88272 1.20706 1.19530 -2.99611 -0.90632 3.09679 -1.10400 1.01652 -1.11423 0.96818 3.08869 1.01095 3.09336 -1.06931 0.91604 3.01521 -1.17707 -1.18362 0.91556 3.00646 2.98217 -1.20184 0.88906 0.00522 -3.10271 1.49185 -2.68989 -0.64483 -1.04058 -3.12004 1.08247 1.05184 -1.02763 -3.10830 -3.07198 1.13174 -0.94894 3.12662 1.05538 -1.06268 1.03782 -1.03341 3.13171 -1.08514 3.12681 1.00875 1.48727 -1.61891 -2.74569 0.43131 -0.60491 2.57210 3.05663 -1.14513 0.97130 1.04457 3.12599 -1.04076 -1.11481 0.96661 3.08305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000058 0.007410 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.207723e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 4 5 6 7 10 11 10 8 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 28 29 30 31 32 1.9891 1.9128 1.9163 1.9124 1.4086 1.4938 1.2577 1.554 1.5542 1.5195 1.1048 1.1051 1.1059 1.1063 1.1049 1.1052 1.104 1.106 1.1052 1.1048 1.1069 1.1029 1.107 1.1059 1.1017 1.5321 1.1022 1.1043 1.106 1.103 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 10 1 1 1 8 8 9 1 1 1 13 13 14 1 1 1 16 16 17 1 1 1 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 2 2 3 2 2 2 12 12 28 11 11 11 30 30 31 1 1 1 1 1 1 2 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 7 6 7 7 11 8 9 10 9 10 10 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 4 4 12 28 29 28 29 29 30 31 32 31 32 32 108.9438 107.9663 109.8117 109.8874 110.6776 109.5065 116.2761 108.8304 109.1743 107.149 110.5309 108.7414 112.3042 111.3601 111.0244 110.601 107.5801 108.2664 107.869 109.614 111.8192 111.7173 107.6585 107.6073 108.2512 110.8558 110.422 111.2797 108.5066 107.768 107.8932 110.5836 110.248 111.7505 107.823 109.0232 107.276 110.3966 110.2474 112.0468 107.534 107.6483 108.8236 121.6573 112.3135 125.9975 111.1207 103.5586 108.5974 111.9893 111.0464 110.2443 109.7475 110.7074 110.9834 108.1133 108.1521 109.0542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0003|-DE/DX = -0.0003|-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 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 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 11 11 10 10 10 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 2 2 2 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 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 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 8 9 10 8 9 10 8 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 4 12 28 29 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 3 2 3 2 3 30 31 32 30 31 32 30 31 -63.3545 175.9223 54.0644 55.9459 -64.7773 173.3648 175.2821 54.5588 -67.299 -52.1637 67.6884 -172.5983 -170.2607 -50.4086 69.3047 68.6703 -171.4775 -51.7643 177.507 -63.1819 58.3242 -63.7927 55.5185 177.0246 57.9776 177.2887 -61.2052 52.5419 172.827 -67.3811 -67.7754 52.5096 172.3016 170.9302 -68.7847 51.0072 0.3028 -177.7664 85.4743 -154.1238 -36.9494 -59.6069 -178.7516 62.0411 60.2783 -58.8665 -178.0738 -176.0097 64.8456 -54.3617 179.1593 60.4902 -60.8703 59.481 -59.188 179.4515 -62.1509 179.18 57.8195 85.1752 -92.7934 -157.3477 24.6837 -34.6995 147.3319 175.0968 -65.6389 55.6114 59.8179 179.0822 -59.6674 -63.9085 55.3559 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 168.18059999999997 AuxInfo=1/0/N:12,8,9,5,6,7,11,10,4,3,2,1/E:(2,3)(4,5,6)/CRV:8.3,10.1/rA:32SiOO1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s4;s2s3s4;s2;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.505798 0.000000 3.491371 2.250041 0.000000 1.941414 2.400718 2.471598 0.000000 1.863583 4.368086 3.399823 3.072224 0.000000 1.867047 5.089748 5.153457 3.116125 3.068047 0.000000 1.865491 3.391325 4.202429 3.073501 3.063533 3.066767 0.000000 2.868888 3.624162 2.878557 1.537781 3.443367 3.530485 4.431066 0.000000 2.867863 2.640930 3.659246 1.535026 4.427974 3.516467 3.456330 2.519798 0.000000 2.794109 1.387218 1.214088 1.519335 3.354730 4.406080 3.389273 2.465728 2.514607 0.000000 4.720919 1.458165 2.678670 3.765600 5.238100 6.427525 4.363369 4.832389 4.072092 2.437211 0.000000 4.794808 2.434733 3.174366 4.429929 5.002816 6.605267 4.105575 5.589935 4.970635 3.140005 1.516642 0.000000 2.480321 3.931161 2.643274 3.147615 1.105362 4.013434 3.381392 3.556436 4.595765 2.912439 4.557396 4.249083 0.000000 2.489370 5.055774 3.785704 3.400258 1.100397 3.196043 4.018878 3.269469 4.793785 3.863584 5.976530 5.891175 1.773415 0.000000 2.489399 5.131626 4.320591 4.038079 1.099411 3.420355 3.205546 4.512458 5.278672 4.280503 5.901059 5.417043 1.781197 1.776903 0.000000 2.470914 5.859958 5.900529 4.075249 3.293061 1.101877 3.275908 4.537637 4.517389 5.225289 7.116764 7.090943 4.336383 3.466090 3.283114 0.000000 2.493774 5.593536 5.318537 3.346937 3.279075 1.099582 4.029836 3.253613 3.870493 4.706605 6.943221 7.226886 4.227642 3.027272 3.754869 1.776077 0.000000 2.493909 5.173517 5.631598 3.330530 4.030187 1.099542 3.291792 3.865751 3.221562 4.708617 6.573385 6.887979 4.881129 4.226116 4.412402 1.776589 1.778218 0.000000 2.479154 2.680218 3.689471 3.143806 3.382169 4.009274 1.103850 4.590199 3.568915 2.951861 3.408388 3.028063 3.334811 4.404758 3.613351 4.320587 4.879822 4.231593 0.000000 2.488352 4.358194 4.951555 4.036976 3.200210 3.419490 1.099420 5.277204 4.523797 4.303453 5.165442 4.627993 3.604809 4.189340 2.954016 3.267165 4.403964 3.776351 1.782189 0.000000 2.489171 3.680853 4.907741 3.404146 4.016539 3.187662 1.100173 4.803805 3.287216 3.915938 4.735430 4.665309 4.404598 4.873908 4.190590 3.431989 4.225075 3.035773 1.774932 1.777399 0.000000 3.044348 4.509069 3.934307 2.196646 3.745642 3.069851 4.734082 1.096644 2.828724 3.442040 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-0.74382 -0.14172 0.45747 0.27716 -0.21734 -0.14023 -0.18832 0.16104 -0.03936 0.15128 0.02909 0.13250 0.05863 0.21014 -0.03743 -0.21255 -0.08648 0.05361 -0.37869 0.27582 0.16303 -0.00499 0.43793 -0.18428 -0.17077 0.03498 -0.13352 -0.07966 0.02399 0.11786 0.04188 0.07923 -0.03246 0.17545 -0.08768 -0.03300 -0.02515 0.26518 -0.45295 -1.22785 -0.39117 0.20748 -0.40615 0.35611 0.11565 0.20716 0.58440 -1.19806 -0.22102 0.66623 0.33544 -0.25723 -1.02609 0.69113 0.40484 -0.26507 0.92727 -0.28817 0.19678 0.46170 -0.21302 -0.14678 -0.23516 -0.07527 -0.46668 -0.37314 -0.96428 0.47505 -0.07718 0.11292 -0.03084 -0.01115 0.00856 0.02043 -0.01924 -0.13036 -0.01838 0.08018 -0.07079 -0.09240 -0.00391 -0.01932 0.00526 -0.01033 -0.00722 0.00470 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 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74954 1.22055 0.89659 1.08396 0.79993 0.26731 1.97485 1.97539 1.97579 0.01032 0.01007 0.00977 0.43647 0.44270 0.44899 0.12728 0.11762 0.11672 1.13233 0.85932 0.94473 0.89408 1.03026 1.22639 1.18688 0.19939 0.42759 0.36779 1.13242 0.85922 0.96871 0.84340 1.24247 1.05987 1.11599 0.40146 0.30081 0.30349 1.17426 0.81403 0.69506 0.69389 0.87482 0.87303 0.88158 0.13160 0.06434 0.04312 1.17411 0.81439 0.70179 0.83977 0.91783 0.93776 0.92475 0.24119 0.26482 0.23905 1.17412 0.81439 0.70355 0.83340 0.94322 0.92109 0.91194 0.27327 0.24142 0.23501 1.17411 0.81436 0.70091 0.84728 0.92222 0.91128 0.94540 0.24085 0.23774 0.26894 1.17422 0.81426 0.72145 0.71186 0.92042 0.92995 0.86521 0.22940 0.23162 0.13716 1.17423 0.81423 0.72289 0.70748 0.92626 0.86930 0.91979 0.21103 0.15078 0.22693 1.17460 0.81375 0.80239 0.25381 0.86094 0.81494 0.78367 0.03769 0.12563 0.08206 1.17441 0.81420 0.75146 0.59097 0.73614 0.87641 0.97858 0.08610 0.08849 0.16453 1.17420 0.81438 0.72830 0.67030 0.93188 0.87689 0.92503 0.23000 0.13127 0.20462 0.50064 0.22839 0.50478 0.25447 0.50504 0.26082 0.50301 0.25557 0.50520 0.25387 0.50530 0.25310 0.50423 0.23096 0.50502 0.25873 0.50492 0.25348 0.51500 0.26670 0.51327 0.26318 0.51038 0.23665 0.51317 0.26545 0.51516 0.27422 0.51070 0.23838 0.51607 0.26717 0.51053 0.26199 0.51141 0.26641 0.50939 0.23743 0.51241 0.26516 0.2932 0.4363 1.6005 1.6846 -76.1711 -82.8136 -87.4129 0.7162 -2.7978 -3.4003 5.9614 -0.6811 -5.2804 0.7162 -2.7978 -3.4003 -62.5334 -36.9215 29.1735 -12.0254 -18.2034 12.4499 -4.4224 -6.0896 9.4696 2.3275 -1891.2314 -844.7970 -754.1019 -121.2220 2.4194 -117.2394 63.8243 3.3891 67.7483 -461.5332 -447.4449 -261.0728 8.4790 12.7643 -47.5437 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 0 168.18059999999997 AuxInfo=1/0/N:12,8,9,5,6,7,11,10,4,3,2,1/E:(2,3)(4,5,6)/CRV:8.3,10.1/rA:32SiOO1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s4;s2s3s4;s2;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.445018 0.000000 3.596121 2.329309 0.000000 1.989140 2.432767 2.477363 0.000000 1.912777 4.264576 3.523830 3.175810 0.000000 1.916271 5.124109 5.209007 3.159159 3.134415 0.000000 1.912357 3.416421 4.526528 3.192543 3.146285 3.126742 0.000000 2.892555 3.731483 2.843673 1.553965 3.568219 3.461334 4.530695 0.000000 2.898811 2.770634 3.698799 1.554226 4.523768 3.570653 3.498202 2.554313 0.000000 2.836902 1.408599 1.257730 1.519509 3.413251 4.456362 3.584434 2.498210 2.552869 0.000000 4.690931 1.493818 2.743229 3.812992 5.101590 6.488725 4.469159 4.936832 4.230180 2.465498 0.000000 4.804537 2.495596 3.311187 4.525390 4.811369 6.704494 4.334394 5.684373 5.188788 3.237102 1.532052 0.000000 2.533506 3.823616 2.892849 3.315202 1.104785 4.094360 3.444316 3.812252 4.736897 3.037899 4.383744 3.957684 0.000000 2.529150 4.913096 3.732747 3.444147 1.105075 3.272629 4.101555 3.330876 4.864549 3.820746 5.776034 5.621970 1.783043 0.000000 2.523946 5.071534 4.539954 4.142778 1.105893 3.424179 3.292975 4.605918 5.360559 4.397447 5.832366 5.314345 1.791492 1.787224 0.000000 2.513845 5.869214 5.999717 4.125942 3.361476 1.106343 3.302409 4.493321 4.556334 5.291525 7.157918 7.173826 4.398115 3.572610 3.283369 0.000000 2.542988 5.630574 5.298890 3.395240 3.326350 1.104896 4.097505 3.178691 3.967481 4.728314 6.980366 7.264249 4.308864 3.084843 3.722807 1.785049 0.000000 2.541796 5.256984 5.680112 3.351191 4.102910 1.105153 3.362217 3.749385 3.254136 4.760015 6.701485 7.082824 4.971417 4.296802 4.435086 1.784673 1.790811 0.000000 2.525697 2.762450 4.121648 3.331061 3.428624 4.084341 1.103983 4.783086 3.693465 3.239701 3.565860 3.308205 3.365798 4.452303 3.664594 4.344636 4.966815 4.333582 0.000000 2.521218 4.408798 5.339972 4.154673 3.295746 3.408048 1.106046 5.363943 4.551111 4.531925 5.312538 4.910462 3.687860 4.285482 3.060670 3.213915 4.399048 3.770166 1.793678 0.000000 2.532319 3.712414 5.155991 3.465003 4.104771 3.271760 1.105191 4.834614 3.265700 4.052571 4.867819 4.961218 4.466437 4.962902 4.289941 3.498152 4.315273 3.132738 1.784627 1.787716 0.000000 3.053361 4.586734 3.919590 2.200552 3.904291 2.951252 4.760652 1.104758 2.807652 3.466570 5.897081 6.608636 4.412595 3.558814 4.815329 4.003727 2.461080 3.134054 5.236263 5.509170 4.937909 0.000000 3.896629 3.924032 3.005941 2.197842 4.577288 4.470023 5.373074 1.106864 2.791924 2.785762 5.010014 5.983172 4.667604 4.326787 5.645482 5.534773 4.166025 4.602419 5.502695 6.289036 5.583141 1.787230 0.000000 3.093537 4.105574 2.614391 2.213945 3.119118 3.798602 4.850053 1.102945 3.526648 2.721962 5.111925 5.653752 3.275195 2.653552 4.177423 4.694756 3.388422 4.349895 5.047816 5.554716 5.364751 1.797585 1.779533 0.000000 3.902610 3.010380 3.828882 2.200076 5.362404 4.560495 4.527087 2.799313 1.107002 2.832670 4.302066 5.503804 5.454159 5.605250 6.281751 5.590297 4.805972 4.210643 4.575108 5.604276 4.282904 3.156259 2.580040 3.809568 0.000000 3.065204 3.833072 4.586328 2.197342 4.812100 3.085362 3.782802 2.794196 1.105900 3.505456 5.310693 6.184622 5.249672 5.047358 5.560154 4.082354 3.434369 2.512618 4.254823 4.718066 3.395464 2.593091 3.130263 3.821008 1.784971 0.000000 3.094336 2.491749 4.071230 2.216965 4.794934 3.950739 3.034130 3.527974 1.101732 2.822108 3.892823 4.780332 4.933454 5.349439 5.506035 4.778946 4.585990 3.577770 3.096206 4.111031 2.616208 3.827290 3.809459 4.395294 1.782913 1.795293 0.000000 5.395699 2.053836 3.738203 4.462703 6.037769 7.103125 4.917391 5.662190 4.521034 3.289820 1.102167 2.196924 5.391351 6.753604 6.728875 7.776343 7.670310 7.170138 3.989294 5.782699 5.110527 6.564392 5.644353 5.984982 4.479897 5.593642 4.001575 0.000000 5.192451 2.122054 2.421330 4.055576 5.406912 6.958591 5.307203 4.878985 4.611242 2.583917 1.104287 2.186728 4.613551 5.909826 6.239216 7.702373 7.297879 7.221300 4.486128 6.163551 5.753499 5.926300 4.778071 4.944255 4.495620 5.703352 4.502869 1.810115 0.000000 5.901548 3.448077 4.117047 5.573727 5.787761 7.805520 5.375756 6.668217 6.199801 4.212329 2.171533 1.106034 4.860862 6.568154 6.240387 8.255140 8.353220 8.187119 4.318592 5.883190 5.978694 7.632472 6.883405 6.590401 6.419625 7.224026 5.767929 2.536447 2.550069 0.000000 4.437718 2.805988 2.843030 4.325953 4.055541 6.350523 4.286957 5.307731 5.290078 3.055247 2.181507 1.103040 3.086097 4.800485 4.557287 6.783647 6.807903 6.883868 3.395962 4.770089 5.098175 6.238252 5.703311 5.081897 5.681324 6.227396 5.063978 3.109478 2.508767 1.788462 0.000000 4.609717 2.731607 3.997249 4.667744 4.796899 6.446732 3.724169 5.997157 5.179471 3.638665 2.185863 1.104192 4.095170 5.745514 5.134443 6.800659 7.146350 6.773718 2.632391 4.192496 4.301273 6.804849 6.419001 6.057982 5.649172 6.090290 4.593101 2.553319 3.106051 1.789833 1.797548 0.000000 1.0612867 0.5679494 0.5117624 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 32696 LenC2= 6500 LenP2D= 21188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.87D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -793.623122690104 -793.710168265359 -0.087045575255 -793.964188461318 -0.254020195959 -792.750414354963 1.213774106355 -793.946051061980 -1.195636707018 -794.091163048342 -0.145111986361 -794.091700576661 -0.000537528319 -794.092077354142 -0.000376777481 -794.092106436666 -0.000029082524 -794.091827900124 0.000278536542 -794.091828312484 -0.000000412360 -794.091828518047 -0.000000205563 -794.091828782559 -0.000000264512 -794.091828836668 -0.000000054109 -794.091828839366 -0.000000002697 -794.091828839491 -0.000000000126 -794.091828839503 -0.000000000012 -794.091828840 17 7.912111748661e+02 -3.686768906241e+03 1.191019010160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15340004e-01 1.71663582e-01 6.29695085e-01 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 14 8 8 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 -0.003915756 0.001479419 -0.002150162 0.007484648 0.014650030 0.015186041 -0.006113191 -0.041162693 -0.052605499 -0.006767378 0.001910664 -0.006450657 -0.001518610 -0.011867708 -0.009073776 0.010018702 0.006403672 0.000975308 -0.007411682 -0.003311441 0.011521828 0.004119408 -0.003740040 -0.007942302 -0.002539334 0.003383834 0.009112503 0.009798939 0.035819170 0.036368432 -0.008820418 0.004436860 0.001523717 0.001362506 -0.008806674 -0.000808418 0.000268614 -0.000547977 -0.000218039 0.001896101 0.000001265 -0.002682380 0.002423145 -0.002915718 0.001873794 0.002183652 -0.001217753 0.001208436 0.002075193 0.001042475 -0.002942218 0.000385499 0.003117212 0.002119024 0.000171093 -0.000341485 0.000961626 0.002154604 -0.002870803 0.002086723 -0.000026547 0.002169587 0.002640802 0.005279126 0.002399246 0.001617224 -0.004523764 0.004043680 -0.001489926 0.000449586 -0.002231530 -0.000516554 -0.003469944 0.003020611 -0.003448341 0.006506276 0.001957727 -0.000680280 0.000654678 -0.000027309 0.001221580 -0.004804565 -0.004735511 -0.001610521 -0.001925352 -0.001611392 0.000986958 -0.006252879 -0.002045882 0.000498111 0.000331644 -0.000644273 -0.002675158 0.000526005 0.002242739 0.005392127 0.052605499 0.009765510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -794.101257544989 -794.101743274697 -0.000485729708 -794.101743867767 -0.000000593070 -794.101744234290 -0.000000366523 -794.102035285740 -0.000291051451 -794.102032604196 0.000002681545 -794.102036351809 -0.000003747614 -794.102036373953 -0.000000022143 -794.102036424692 -0.000000050739 -794.102036427600 -0.000000002908 -794.102036427893 -0.000000000293 -794.102036427860 0.000000000033 -794.102036428 12 7.904899869091e+02 -3.656126758990e+03 1.176130592084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 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 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 -65.440024 -18.793349 -18.746869 -10.014903 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-0.05229 -0.17210 0.09058 -0.08113 0.23419 -0.07993 -0.36012 -0.35443 -0.01514 0.70342 0.02947 -0.37136 -0.00190 -0.37102 0.48861 -0.10896 -0.00505 -0.14793 -0.16629 0.16264 -0.32952 -0.02346 -0.14983 0.17073 0.06710 -0.07276 -0.52533 0.43544 -0.32242 -0.03453 -0.06677 -0.07500 0.00853 -0.00089 -0.01074 -0.00409 0.00325 0.02522 0.00252 0.00696 -0.00750 0.00938 0.00388 0.00354 -0.00043 -0.00274 0.00245 -0.00078 -0.00003 -0.00012 0.00006 -0.00036 0.00080 -0.00014 0.00407 -0.00016 0.00003 -0.00013 -0.00057 0.00008 -0.00045 -0.00017 0.00053 0.00000 -0.00186 0.00299 0.00154 0.00556 0.00270 -0.00637 -0.00421 0.00417 0.01506 -0.01787 0.03789 -0.03041 0.01697 0.01767 -0.00291 0.03396 -0.00063 -0.00120 0.03392 -0.07266 -0.06563 -0.08535 -0.04081 -0.01333 0.04432 0.00331 0.01837 0.06806 0.07066 0.05797 0.10585 0.01075 0.00328 -0.01243 -0.00147 -0.02983 0.04114 0.08227 0.35534 -0.07341 -0.26479 0.03295 -0.44705 -0.56898 0.10277 -0.15103 0.50004 -0.09512 -0.41137 -0.65990 0.28999 -0.50046 -0.59314 -0.13071 0.61547 1.02119 -0.02916 -0.27575 -0.19939 0.47007 -0.85215 -0.46598 -0.30227 0.03093 0.65273 0.07807 0.62574 0.27817 0.21800 -0.06397 -0.35422 0.10448 -0.14766 -0.11839 0.06263 0.10946 -0.16023 0.05327 0.02893 0.18257 -0.21904 0.01784 -0.17184 -0.15931 -0.27168 -0.08863 0.21781 -0.11053 0.44022 -0.12632 -0.08824 -0.02482 -0.01984 0.17537 -0.03219 0.11666 -0.04676 -0.07610 -0.01866 0.18517 0.00036 -0.05486 0.06973 0.23306 -1.02894 0.81916 0.21050 0.22022 -0.44910 0.43412 0.03623 0.30065 -0.11576 -0.92583 -0.07520 0.94496 -0.16048 0.86395 -1.12089 0.19928 -0.09069 0.23816 0.32313 -0.07304 0.46178 0.28533 0.47944 -0.39169 -0.49230 -0.29882 0.94029 -0.45158 0.42186 0.14530 -0.01824 0.11907 -0.03864 0.00029 0.01260 0.02619 -0.01290 -0.12139 -0.02211 -0.04036 0.03370 -0.12292 -0.00524 -0.01481 0.01055 -0.00417 -0.00591 0.00572 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 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74956 1.22053 0.89696 1.08393 0.79937 0.32271 1.97364 1.97426 1.97470 0.01101 0.01066 0.01034 0.42373 0.43227 0.43933 0.14172 0.12477 0.12433 1.13241 0.85926 0.94884 0.90966 1.03680 1.21686 1.15699 0.23231 0.43454 0.35365 1.13252 0.85916 0.97237 0.86414 1.22981 1.05524 1.09523 0.41356 0.34076 0.29548 1.17433 0.81405 0.69557 0.69972 0.85791 0.86485 0.87521 0.12486 0.08912 0.05215 1.17416 0.81442 0.70205 0.83968 0.91263 0.92493 0.91532 0.23742 0.27046 0.23521 1.17417 0.81442 0.70250 0.83822 0.92842 0.91198 0.90796 0.28055 0.24174 0.23524 1.17416 0.81441 0.70155 0.84383 0.91698 0.90634 0.92873 0.23725 0.23298 0.27634 1.17426 0.81428 0.72141 0.71635 0.91317 0.92596 0.86069 0.21956 0.23299 0.13338 1.17426 0.81428 0.72224 0.71559 0.92299 0.86137 0.91489 0.21098 0.15199 0.21944 1.17469 0.81377 0.80303 0.27679 0.84571 0.79082 0.78193 0.04831 0.13424 0.06065 1.17444 0.81420 0.75011 0.60431 0.73073 0.85886 0.98419 0.09502 0.08048 0.16864 1.17423 0.81439 0.72787 0.67530 0.92585 0.86344 0.92697 0.22217 0.12003 0.21682 0.50212 0.24073 0.50299 0.25772 0.50274 0.26604 0.50205 0.25950 0.50368 0.25574 0.50366 0.25898 0.50293 0.23878 0.50276 0.26577 0.50330 0.25900 0.51189 0.27284 0.50924 0.26835 0.50902 0.24349 0.50957 0.27114 0.51114 0.28060 0.51012 0.23921 0.51635 0.26462 0.51003 0.25582 0.50732 0.27496 0.50837 0.24407 0.50928 0.27078 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 Si O O 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 1.286188 -0.281331 -0.258272 -0.247764 -1.026284 -1.035210 -1.032573 -0.712032 -0.708039 0.270054 -0.260987 -0.667075 0.257154 0.239296 0.231224 0.238450 0.240581 0.237354 0.258289 0.231470 0.237708 0.215269 0.222406 0.247488 0.219293 0.208259 0.250671 0.219033 0.234154 0.217718 0.247561 0.219947 0.00000 1.21313505e-01 7.43744468e-02 7.16902625e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3083 0.1890 1.8222 1.8577 -75.9307 -81.9868 -88.8861 1.3439 -3.3895 -2.7937 6.3372 0.2811 -6.6182 1.3439 -3.3895 -2.7937 -63.2900 -39.6149 32.4762 -11.8667 -22.0427 14.4057 -1.0671 -9.2365 8.3232 2.3356 -1889.4044 -910.1008 -793.2951 -136.0938 -13.7551 -136.4042 70.4536 -20.0118 75.3483 -470.8037 -456.8674 -274.3034 12.8768 10.0450 -54.3301 0 -794.1020364 7.325E-9 5.428E-5 4.7115302,0.2089702,-4.9205004,0.9991392,-2.5200249,-2.0770564 C01 [X(C9H20O2Si1)] 0.1213135 0.0743744 0.7169026 @ 0.000027881 -0.000047523 -0.000080793 0.000182181 0.000082078 -0.000036747 0.000061786 0.000026680 -0.000093907 -0.000009211 0.000149743 -0.000084529 0.000007708 0.000130539 0.000087066 0.000124388 0.000055223 -0.000021726 -0.000027896 0.000017403 0.000044078 -0.000089975 -0.000015109 0.000075655 -0.000035172 -0.000045185 -0.000059112 -0.000023856 -0.000005325 0.000173316 -0.000135460 -0.000089236 0.000002301 0.000026089 -0.000008260 -0.000044526 0.000004609 -0.000032006 0.000024158 -0.000030258 -0.000078505 -0.000079937 0.000019385 -0.000006011 0.000006600 0.000011854 0.000012678 -0.000005062 -0.000082014 -0.000085769 -0.000030048 -0.000080898 0.000006706 0.000054113 -0.000005622 0.000010981 0.000051337 -0.000010797 0.000003226 0.000006314 0.000034626 0.000032782 -0.000035456 0.000019340 0.000013901 -0.000012047 -0.000010735 -0.000000996 -0.000011107 0.000043663 -0.000038623 0.000037655 -0.000002256 0.000002307 -0.000024101 0.000002950 -0.000015693 0.000024060 -0.000000967 -0.000041437 0.000020254 -0.000013180 -0.000020483 -0.000007347 0.000034235 -0.000008592 0.000000150 0.000002803 -0.000011712 0.000022576 -0.000001957 0.000019127 -0.000019388 -0.000043243 -0.000012908 0.000016203 168.18059999999997 AuxInfo=1/0/N:12,8,9,5,6,7,11,10,4,3,2,1/E:(2,3)(4,5,6)/CRV:8.3,10.1/rA:32SiOO1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s4;s2s3s4;s2;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000219309 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H20O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.18059999999997 0 1 AuxInfo=1/0/N:12,8,9,5,6,7,11,10,4,3,2,1/E:(2,3)(4,5,6)/CRV:8.3,10.1/rA:32SiOO1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s4;s2s3s4;s2;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29639.inp" -scrdir="/scratch/" chk=000219309-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 000219309 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 28 16 16 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 15.9949146 15.9949146 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 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 (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| 0.000591 0.000105 0.143730 0.030591 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.785985e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.4041588299 168 380 168 52 52 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 32 32 32 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 0 168.18059999999997 AuxInfo=1/0/N:12,8,9,5,6,7,11,10,4,3,2,1/E:(2,3)(4,5,6)/CRV:8.3,10.1/rA:32SiOO1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s4;s2s3s4;s2;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.445018 0.000000 3.596121 2.329309 0.000000 1.989140 2.432766 2.477363 0.000000 1.912778 4.264575 3.523830 3.175810 0.000000 1.916271 5.124109 5.209008 3.159160 3.134415 0.000000 1.912358 3.416420 4.526529 3.192543 3.146285 3.126743 0.000000 2.892554 3.731483 2.843674 1.553965 3.568219 3.461333 4.530695 0.000000 2.898810 2.770633 3.698799 1.554226 4.523768 3.570653 3.498202 2.554312 0.000000 2.836902 1.408600 1.257729 1.519509 3.413251 4.456362 3.584435 2.498210 2.552869 0.000000 4.690931 1.493818 2.743229 3.812992 5.101590 6.488725 4.469159 4.936832 4.230180 2.465499 0.000000 4.804536 2.495596 3.311187 4.525389 4.811369 6.704493 4.334393 5.684372 5.188787 3.237102 1.532052 0.000000 2.533506 3.823615 2.892849 3.315202 1.104785 4.094360 3.444317 3.812251 4.736897 3.037899 4.383744 3.957683 0.000000 2.529150 4.913096 3.732748 3.444148 1.105075 3.272629 4.101555 3.330876 4.864549 3.820746 5.776034 5.621969 1.783043 0.000000 2.523946 5.071533 4.539954 4.142778 1.105893 3.424179 3.292975 4.605917 5.360559 4.397446 5.832366 5.314344 1.791492 1.787224 0.000000 2.513846 5.869214 5.999718 4.125943 3.361477 1.106343 3.302410 4.493321 4.556335 5.291526 7.157919 7.173826 4.398116 3.572610 3.283370 0.000000 2.542988 5.630574 5.298890 3.395240 3.326351 1.104896 4.097505 3.178691 3.967481 4.728313 6.980366 7.264248 4.308864 3.084842 3.722807 1.785050 0.000000 2.541795 5.256984 5.680112 3.351191 4.102911 1.105153 3.362216 3.749385 3.254135 4.760015 6.701485 7.082823 4.971418 4.296801 4.435086 1.784673 1.790812 0.000000 2.525696 2.762450 4.121648 3.331060 3.428624 4.084341 1.103983 4.783085 3.693464 3.239701 3.565860 3.308205 3.365798 4.452303 3.664594 4.344636 4.966814 4.333581 0.000000 2.521218 4.408797 5.339973 4.154673 3.295746 3.408049 1.106046 5.363943 4.551110 4.531925 5.312538 4.910461 3.687860 4.285482 3.060671 3.213916 4.399048 3.770166 1.793677 0.000000 2.532319 3.712414 5.155991 3.465003 4.104772 3.271759 1.105191 4.834613 3.265699 4.052571 4.867819 4.961217 4.466437 4.962902 4.289941 3.498153 4.315273 3.132738 1.784626 1.787716 0.000000 3.053361 4.586734 3.919591 2.200552 3.904291 2.951252 4.760652 1.104758 2.807652 3.466569 5.897081 6.608636 4.412594 3.558814 4.815329 4.003728 2.461080 3.134054 5.236263 5.509170 4.937909 0.000000 3.896628 3.924032 3.005941 2.197842 4.577289 4.470023 5.373074 1.106865 2.791923 2.785762 5.010014 5.983172 4.667603 4.326788 5.645482 5.534774 4.166025 4.602419 5.502694 6.289036 5.583141 1.787231 0.000000 3.093537 4.105574 2.614391 2.213944 3.119118 3.798601 4.850053 1.102945 3.526647 2.721962 5.111925 5.653751 3.275195 2.653553 4.177423 4.694756 3.388421 4.349895 5.047815 5.554716 5.364751 1.797584 1.779533 0.000000 3.902610 3.010380 3.828882 2.200076 5.362405 4.560495 4.527087 2.799313 1.107002 2.832670 4.302066 5.503804 5.454159 5.605250 6.281751 5.590298 4.805972 4.210643 4.575108 5.604276 4.282904 3.156259 2.580039 3.809568 0.000000 3.065204 3.833073 4.586328 2.197342 4.812101 3.085362 3.782802 2.794196 1.105900 3.505456 5.310693 6.184622 5.249672 5.047358 5.560154 4.082354 3.434369 2.512618 4.254823 4.718066 3.395464 2.593092 3.130263 3.821008 1.784972 0.000000 3.094335 2.491749 4.071229 2.216965 4.794934 3.950739 3.034130 3.527974 1.101732 2.822108 3.892823 4.780331 4.933453 5.349439 5.506035 4.778947 4.585990 3.577770 3.096206 4.111031 2.616208 3.827290 3.809458 4.395294 1.782913 1.795294 0.000000 5.395699 2.053836 3.738203 4.462703 6.037769 7.103125 4.917391 5.662191 4.521034 3.289821 1.102167 2.196925 5.391352 6.753605 6.728875 7.776343 7.670310 7.170138 3.989295 5.782700 5.110527 6.564392 5.644353 5.984983 4.479897 5.593643 4.001575 0.000000 5.192450 2.122054 2.421329 4.055575 5.406912 6.958590 5.307203 4.878984 4.611242 2.583917 1.104286 2.186728 4.613550 5.909825 6.239216 7.702373 7.297878 7.221299 4.486128 6.163551 5.753498 5.926300 4.778070 4.944254 4.495619 5.703352 4.502868 1.810116 0.000000 5.901548 3.448077 4.117047 5.573726 5.787761 7.805519 5.375755 6.668217 6.199801 4.212329 2.171533 1.106034 4.860861 6.568154 6.240386 8.255140 8.353220 8.187119 4.318592 5.883189 5.978693 7.632471 6.883405 6.590402 6.419625 7.224027 5.767928 2.536448 2.550070 0.000000 4.437718 2.805988 2.843030 4.325953 4.055541 6.350523 4.286957 5.307731 5.290078 3.055248 2.181507 1.103040 3.086097 4.800485 4.557286 6.783647 6.807903 6.883868 3.395962 4.770089 5.098175 6.238252 5.703312 5.081898 5.681324 6.227396 5.063978 3.109479 2.508767 1.788462 0.000000 4.609717 2.731607 3.997249 4.667743 4.796899 6.446732 3.724168 5.997156 5.179471 3.638666 2.185863 1.104192 4.095169 5.745514 5.134442 6.800659 7.146349 6.773718 2.632391 4.192496 4.301272 6.804849 6.419001 6.057982 5.649172 6.090291 4.593100 2.553319 3.106051 1.789833 1.797548 0.000000 C9H20O2Si 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 0 168.18059999999997 AuxInfo=1/0/N:12,8,9,5,6,7,11,10,4,3,2,1/E:(2,3)(4,5,6)/CRV:8.3,10.1/rA:32SiOO1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s4;s2s3s4;s2;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0612867 0.5679494 0.5117624 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= 6786 NPrTT= 32696 LenC2= 6500 LenP2D= 21188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.87D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -793.641056668956 -793.676673209763 -0.035616540807 -793.910188473440 -0.233515263677 -792.968425239776 0.941763233663 -794.014740122759 -1.046314882983 -794.100184322825 -0.085444200065 -794.101543165175 -0.001358842350 -794.101833758219 -0.000290593044 -794.101867190385 -0.000033432166 -794.101978782726 -0.000111592341 -794.101978311084 0.000000471642 -794.101979024565 -0.000000713481 -794.101979114857 -0.000000090292 -794.101979139778 -0.000000024921 -794.101979141386 -0.000000001609 -794.101979141485 -0.000000000098 -794.101979141506 -0.000000000021 -794.101979142 17 7.904903167916e+02 -3.656127442355e+03 1.176130987592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 939524096 MDV= 838648205 LenX= 838648205 LenY= 838619540 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192926. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.09D-15 1.01D-09 XBig12= 1.42D+02 5.07D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.09D-15 1.01D-09 XBig12= 4.16D+01 1.80D+00. 96 vectors produced by pass 2 Test12= 6.09D-15 1.01D-09 XBig12= 4.46D-02 1.72D-02. 96 vectors produced by pass 3 Test12= 6.09D-15 1.01D-09 XBig12= 1.04D-05 3.09D-04. 41 vectors produced by pass 4 Test12= 6.09D-15 1.01D-09 XBig12= 7.32D-10 2.28D-06. 3 vectors produced by pass 5 Test12= 6.09D-15 1.01D-09 XBig12= 2.77D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 428 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.679 -3.323 121.561 -0.017 1.737 119.601 215.587 -1.945 189.139 4.569 11.132 218.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1594.200S 2017-11-28T04:29:52.000+01:00 -65.44001 -18.79333 -18.74687 -10.01489 -9.95037 -9.91279 -9.89163 -9.88558 -9.88323 -9.87355 -9.86851 -9.86753 -5.06060 -3.47166 -3.47069 -3.47051 -0.99233 -0.91483 -0.72675 -0.68909 -0.64041 -0.61641 -0.61103 -0.60537 -0.59487 -0.54355 -0.48076 -0.44728 -0.41831 -0.40956 -0.39229 -0.39125 -0.37882 -0.36557 -0.35976 -0.35757 -0.34915 -0.34635 -0.34542 -0.34080 -0.33370 -0.33335 -0.33061 -0.32425 -0.31072 -0.29903 -0.28267 -0.26400 -0.26152 -0.24548 -0.23931 -0.21245 -0.03780 0.05132 0.05621 0.06595 0.06826 0.08148 0.09692 0.10355 0.10869 0.10892 0.12293 0.13107 0.13567 0.13888 0.14251 0.14795 0.15408 0.16188 0.16792 0.17284 0.17933 0.18235 0.19191 0.19686 0.19891 0.20597 0.21182 0.21533 0.22227 0.23499 0.23926 0.25044 0.25350 0.26130 0.26446 0.27668 0.28114 0.28771 0.28991 0.31186 0.31511 0.32990 0.34933 0.36035 0.36656 0.37147 0.37738 0.38746 0.39742 0.40822 0.41849 0.43368 0.45029 0.46974 0.48681 0.51170 0.53514 0.55297 0.56116 0.57786 0.60257 0.62729 0.64267 0.73385 0.75407 0.79597 0.82641 0.83937 0.86764 0.88102 0.89089 0.90612 0.91237 0.95182 0.96873 0.97332 0.98940 1.00440 1.02966 1.03999 1.08124 1.08674 1.08938 1.10171 1.11124 1.11282 1.12324 1.14754 1.17897 1.18303 1.19602 1.20941 1.22616 1.24342 1.26735 1.31160 1.32542 1.33380 1.72523 1.78712 5.05236 5.05960 5.07492 5.68143 22.43998 22.49390 22.57895 22.60763 22.61068 22.61772 22.63625 22.65849 22.69628 41.53137 41.58912 143.03816 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 Si O O 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 1.286338 -0.281482 -0.258396 -0.247454 -1.026449 -1.035363 -1.032571 -0.712143 -0.707966 0.270254 -0.260949 -0.667188 0.257211 0.239302 0.231250 0.238450 0.240564 0.237377 0.258288 0.231457 0.237697 0.215275 0.222418 0.247479 0.219281 0.208245 0.250637 0.219019 0.234128 0.217748 0.247567 0.219977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si O O C C C C C C C C C 1.286338 -0.281482 -0.258396 -0.247454 -0.298687 -0.318971 -0.305131 -0.026971 -0.029803 0.270254 0.192198 0.018104 0.00000 -1.20657421e-01 -4.18433708e-01 -5.86752638e-01 1.44679381e+02 -3.32268054e+00 1.21561262e+02 -1.66952995e-02 1.73675286e+00 1.19600657e+02 -42.2677 -19.1219 -3.6793 -0.0009 -0.0009 -0.0008 13.2202 38.1739 59.9733 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 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 -37.3239 35.7533 59.0940 61.5626 82.0956 86.8420 137.9725 139.5188 148.1339 177.8114 185.7324 196.4400 203.7372 217.8162 233.4798 244.3733 254.4444 270.5101 295.7653 323.7903 340.6025 406.4581 478.6160 486.7274 595.5039 632.0987 693.1229 698.4799 726.7478 746.6485 764.7923 802.9017 812.2258 816.1594 840.0962 902.6470 904.6489 915.1247 922.9528 949.6576 1007.4323 1015.9664 1080.5089 1095.1139 1131.9332 1151.2143 1159.1345 1224.6290 1278.6304 1292.4283 1296.2733 1308.0589 1353.0931 1378.0228 1385.8924 1395.1694 1437.0594 1444.9091 1446.2245 1449.7528 1450.7016 1453.9169 1462.3793 1465.1516 1465.3114 1473.5345 1478.1200 1484.6617 1490.2339 1602.6257 2976.2104 2979.4661 2983.1922 2983.8527 2985.7859 2989.4663 3026.3966 3059.6811 3067.8594 3080.9023 3082.9849 3083.8800 3085.0612 3088.3270 3091.5790 3093.0549 3096.7389 3098.0026 3103.0587 3114.1373 1.8413 2.2944 1.6879 2.4117 3.3280 1.2306 2.4024 1.2503 2.5903 2.4872 1.8486 1.4834 2.3337 1.5858 1.3866 1.7385 1.5441 3.0181 2.3472 2.7941 3.4500 3.1934 4.4641 3.4433 3.9346 4.3848 3.2069 3.1128 4.4332 1.1661 2.3845 1.3607 1.3701 1.5452 3.1248 1.4966 1.5122 1.7351 1.9824 1.4289 1.2803 2.7229 3.4808 2.1536 1.9016 2.0671 2.9811 3.2655 1.1149 1.2014 1.2001 1.1874 1.2645 1.1743 1.2332 1.1876 1.0551 1.0542 1.0529 1.0510 1.0534 1.0960 1.0482 1.0490 1.0447 1.0503 1.0464 1.0504 1.0544 8.8063 1.0369 1.0365 1.0344 1.0344 1.0343 1.0357 1.0591 1.0991 1.0980 1.0976 1.0986 1.0979 1.0976 1.1027 1.0983 1.0980 1.0998 1.0978 1.0982 1.1060 0.0015 0.0017 0.0035 0.0054 0.0132 0.0055 0.0269 0.0143 0.0335 0.0463 0.0376 0.0337 0.0571 0.0443 0.0445 0.0612 0.0589 0.1301 0.1210 0.1726 0.2358 0.3108 0.6025 0.4806 0.8221 1.0322 0.9077 0.8948 1.3795 0.3830 0.8217 0.5168 0.5326 0.6064 1.2994 0.7184 0.7292 0.8561 0.9949 0.7593 0.7656 1.6559 2.3944 1.5217 1.4355 1.6141 2.3599 2.8854 1.0740 1.1824 1.1882 1.1971 1.3641 1.3138 1.3955 1.3619 1.2838 1.2967 1.2975 1.3014 1.3061 1.3650 1.3208 1.3268 1.3216 1.3436 1.3470 1.3642 1.3796 13.3263 5.4114 5.4211 5.4238 5.4262 5.4328 5.4537 5.7152 6.0621 6.0889 6.1383 6.1520 6.1521 6.1547 6.1963 6.1848 6.1891 6.2142 6.2076 6.2303 6.3194 0.1850 0.3099 0.3135 0.9251 0.4025 0.0371 1.5624 0.4943 0.6249 0.9146 0.3831 1.8896 1.0444 0.9150 1.5924 0.8414 1.1233 3.6540 1.2606 3.7985 14.5557 6.6949 6.4322 0.6492 1.2675 12.5140 12.0979 8.2106 4.9762 0.1495 18.3010 7.5226 8.9537 3.7740 13.5651 59.4217 66.6044 166.1787 57.1888 6.3099 5.7140 35.8254 330.1333 6.0042 39.4304 1.8685 11.0970 74.5709 1.5680 36.9612 47.0410 25.1279 1.3479 19.9172 24.9224 14.9767 0.0380 1.7119 4.6493 12.2559 14.0806 15.2440 6.4013 4.0793 12.7392 3.8672 16.5388 17.0136 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