Gaussian 09 GINC-KIMIK2062 CBGUSER 000088865 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.24129999999997 0 1 AuxInfo=1/0/N:10,5,6,7,8,9,4,3,1,2/E:(2,3,4,5)(9,10)/CRV:6.3,8.1/rA:27SiSiO1NCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s1;s2;s2;s3s4;s9;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22325.inp" -scrdir="/scratch/" chk=000088865.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088865 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 28 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 4 5 6 11 4 7 8 12 9 9 13 14 15 16 17 18 19 20 21 22 23 24 10 25 26 27 1.7749 1.859 1.859 1.4836 1.7936 1.8584 1.8581 1.4875 1.2374 1.398 1.0944 1.0944 1.0939 1.0944 1.0943 1.094 1.0943 1.0938 1.0942 1.0943 1.0943 1.0939 1.5143 1.093 1.0931 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 4 4 4 7 7 8 1 1 2 1 1 1 13 13 14 1 1 1 16 16 17 2 2 2 19 19 20 2 2 2 22 22 23 3 3 4 9 9 9 25 25 26 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 5 6 11 6 11 11 7 8 12 8 12 12 2 9 9 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 10 10 25 26 27 26 27 27 111.765 111.7374 109.4486 111.7714 105.8766 105.8767 110.1067 110.1124 110.3437 111.6228 107.2899 107.2898 114.8384 126.3336 118.828 110.925 110.6109 111.8059 107.7421 108.0044 107.5881 110.6073 110.9285 111.8059 107.7503 107.5781 108.0066 110.9067 111.5117 110.7647 107.9351 107.816 107.7545 110.9104 110.7644 111.5182 107.8095 107.9385 107.747 124.5406 117.236 118.2235 110.601 110.601 109.1935 111.0698 107.6375 107.6268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 7 7 8 8 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 1 1 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 2 9 2 9 2 9 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 9 1 9 1 9 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 3 10 3 10 25 26 27 25 26 27 63.0976 -116.9448 -62.9981 116.9594 -179.9421 0.0155 53.5066 173.0027 -67.1171 179.5837 -60.9202 58.96 -65.5907 53.9054 173.7856 -172.9653 -53.4592 67.1697 60.9424 -179.5514 -58.9225 -53.883 65.6231 -173.748 118.1981 -61.7629 -118.3009 61.7381 -0.0497 179.9894 -57.0367 63.287 -176.7141 -179.653 -59.3293 60.6697 63.0749 -176.6014 -56.6025 57.0283 176.6997 -63.3067 179.6413 -60.6873 59.3063 -63.0865 56.5848 176.5785 179.9766 0.0016 -0.0673 179.9577 -118.239 118.2843 0.0292 61.7379 -61.7389 -179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5253 NPrTT= 24569 LenC2= 5034 LenP2D= 15956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.16D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00401 0.00577 0.01310 0.01317 0.01321 0.01627 0.01769 0.01867 0.02025 0.02573 0.03691 0.04398 0.04858 0.05583 0.05994 0.06152 0.06184 0.06221 0.06242 0.06265 0.06299 0.06305 0.06732 0.07081 0.07093 0.07424 0.14226 0.14828 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16064 0.16095 0.16205 0.16340 0.17014 0.17425 0.17730 0.18040 0.18188 0.18408 0.21377 0.21971 0.22012 0.22025 0.22638 0.25106 0.25957 0.26289 0.28682 0.31090 0.34205 0.34301 0.34311 0.34314 0.34317 0.34324 0.34325 0.34329 0.34343 0.34362 0.34378 0.34467 0.34492 0.34626 0.35197 0.39187 0.47811 0.85127 RFO step: Lambda=-2.86905775D-06. 1 2 3 0.00216374 0.00000407 0.00000000 0.00000364 0.00000160 0.00000160 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 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 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 3.44780 3.60143 3.60142 2.84932 3.50027 3.59425 3.59425 2.87221 2.41441 2.64685 2.08697 2.08945 2.08703 2.08945 2.08697 2.08703 2.08713 2.08238 2.08967 2.08712 2.08965 2.08241 2.88301 2.08720 2.08717 2.07847 1.91706 1.91693 1.87010 1.94789 1.90510 1.90504 1.95630 1.95621 1.75651 1.99518 1.89091 1.89096 2.09505 2.22344 1.96470 1.93437 1.92858 1.93962 1.88505 1.88946 1.88496 1.92852 1.93437 1.93967 1.88505 1.88497 1.88946 1.93432 1.91651 1.92814 1.89654 1.88577 1.90180 1.93434 1.92805 1.91662 1.88578 1.89654 1.90175 2.08354 2.10044 2.09918 1.94787 1.94755 1.88598 1.87322 1.90433 1.90432 1.07455 -2.06701 -1.07413 2.06750 -3.14132 0.00032 0.96985 3.05887 -1.13199 3.10021 -1.09396 0.99837 -1.07572 1.01330 3.10562 -3.05822 -0.96925 1.13263 1.09453 -3.09968 -0.99780 -1.01276 1.07622 -3.10508 2.00559 -1.13604 -2.00685 1.13471 -0.00062 3.14094 -0.90891 1.18658 -2.99851 3.12378 -1.06393 1.03417 1.01357 3.10905 -1.07604 0.90854 2.99811 -1.18703 -3.12410 -1.03453 1.06353 -1.01392 1.07565 -3.10948 3.13743 0.00270 -0.00412 -3.13885 -2.09101 2.09640 0.00280 1.04365 -1.05212 3.13746 0.00040 0.00021 0.00022 0.00007 -0.00010 0.00016 0.00016 0.00003 -0.00017 0.00036 0.00011 0.00014 0.00007 0.00014 0.00011 0.00007 0.00010 0.00011 0.00013 0.00010 0.00015 0.00007 0.00023 0.00001 0.00006 0.00006 -0.00006 -0.00001 0.00010 0.00003 -0.00002 -0.00004 -0.00010 0.00002 0.00001 0.00006 0.00002 -0.00002 -0.00010 0.00012 -0.00002 0.00004 -0.00010 0.00014 0.00001 -0.00007 -0.00002 -0.00008 0.00003 0.00013 0.00001 -0.00003 -0.00007 0.00003 0.00006 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00020 0.00028 -0.00007 -0.00008 0.00009 -0.00006 -0.00004 0.00007 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00009 0.00006 0.00006 0.00006 0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00008 -0.00010 -0.00007 -0.00002 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00004 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00003 -0.00005 -0.00003 0.00003 0.00001 0.00002 0.00021 -0.00007 0.00019 -0.00008 -0.00014 -0.00010 -0.00014 0.00013 0.00017 0.00013 0.00004 0.00003 0.00004 0.00010 -0.00060 0.00005 0.00004 -0.00008 -0.00029 0.00045 0.00009 0.00006 0.00016 0.00006 0.00009 0.00016 0.00013 0.00013 0.00009 0.00013 0.00010 0.00010 0.00017 -0.00006 -0.00002 0.00027 0.00001 0.00008 0.00085 -0.00012 -0.00039 -0.00040 -0.00038 -0.00022 0.00085 -0.00042 0.00021 0.00015 -0.00094 0.00040 0.00054 0.00001 -0.00030 0.00062 -0.00004 -0.00018 -0.00013 -0.00027 -0.00001 0.00062 -0.00004 -0.00014 -0.00018 0.00036 0.00007 0.00004 -0.00019 -0.00013 -0.00016 0.00035 0.00007 0.00000 -0.00014 -0.00018 -0.00010 0.00027 -0.00022 -0.00004 -0.00013 0.00013 -0.00023 0.00022 0.00002 0.00000 0.00011 -0.00007 0.00020 0.00002 0.00014 -0.00004 -0.00035 -0.00059 -0.00055 -0.00032 -0.00056 -0.00052 -0.00115 -0.00139 -0.00134 0.00056 0.00033 0.00051 0.00057 0.00034 0.00052 0.00139 0.00116 0.00135 0.00080 0.00095 -0.00028 -0.00012 0.00025 0.00041 -0.00045 -0.00041 -0.00054 0.00055 0.00059 0.00046 0.00049 0.00052 0.00039 0.00044 0.00054 0.00046 -0.00064 -0.00054 -0.00063 -0.00054 -0.00044 -0.00053 0.00394 -0.00208 0.00377 -0.00226 -0.00254 -0.00282 -0.00275 0.00354 0.00326 0.00334 0.00061 0.00043 0.00043 0.00021 0.00007 0.00027 0.00027 0.00017 0.00013 -0.00001 0.00015 0.00018 0.00003 0.00018 0.00016 0.00003 0.00010 0.00005 0.00022 0.00011 0.00022 0.00005 0.00038 0.00011 0.00012 -0.00013 -0.00026 -0.00026 0.00007 -0.00005 0.00025 0.00025 0.00006 0.00005 -0.00009 0.00109 -0.00067 -0.00067 0.00083 -0.00029 -0.00054 0.00028 0.00019 -0.00017 0.00001 -0.00019 -0.00015 0.00020 0.00028 -0.00017 0.00001 -0.00015 -0.00019 -0.00035 0.00080 -0.00023 0.00006 -0.00026 -0.00003 -0.00035 -0.00022 0.00079 -0.00026 0.00006 -0.00003 -0.00065 0.00106 -0.00040 0.00002 0.00005 -0.00012 -0.00036 0.00021 0.00021 -0.00021 -0.00022 0.00020 0.00019 -0.00001 -0.00002 0.00402 0.00434 0.00418 0.00348 0.00380 0.00364 0.00393 0.00426 0.00410 -0.00437 -0.00404 -0.00420 -0.00383 -0.00349 -0.00366 -0.00428 -0.00395 -0.00412 -0.00077 -0.00076 0.00083 0.00084 0.00003 0.00004 -0.00050 -0.00014 0.00020 -0.00159 -0.00122 -0.00089 -0.00096 -0.00059 -0.00026 0.00048 -0.00021 0.00013 0.00157 0.00088 0.00121 0.00094 0.00024 0.00058 0.00038 -0.00023 0.00037 -0.00024 -0.00051 -0.00011 -0.00031 0.00010 0.00050 0.00029 0.00065 0.00046 0.00047 0.00031 -0.00053 0.00031 0.00031 0.00009 -0.00016 0.00044 0.00024 0.00024 0.00019 0.00024 0.00024 0.00020 0.00023 0.00018 0.00031 0.00024 0.00033 0.00015 0.00055 0.00006 0.00009 0.00013 -0.00025 -0.00017 0.00091 -0.00016 -0.00014 -0.00014 -0.00032 -0.00016 0.00075 0.00068 -0.00046 -0.00052 -0.00011 0.00011 0.00000 0.00029 -0.00011 0.00046 -0.00003 -0.00037 -0.00028 -0.00006 0.00028 0.00044 -0.00003 -0.00029 -0.00037 0.00001 0.00087 -0.00019 -0.00013 -0.00039 -0.00019 -0.00001 -0.00014 0.00079 -0.00040 -0.00013 -0.00013 -0.00038 0.00084 -0.00044 -0.00010 0.00018 -0.00036 -0.00014 0.00023 0.00021 -0.00009 -0.00029 0.00040 0.00020 0.00013 -0.00006 0.00367 0.00375 0.00363 0.00316 0.00325 0.00312 0.00279 0.00287 0.00275 -0.00381 -0.00371 -0.00369 -0.00326 -0.00316 -0.00314 -0.00289 -0.00279 -0.00277 0.00003 0.00020 0.00055 0.00071 0.00028 0.00045 -0.00095 -0.00055 -0.00034 -0.00103 -0.00063 -0.00043 -0.00047 -0.00007 0.00014 0.00093 0.00033 0.00058 0.00093 0.00033 0.00058 0.00040 -0.00020 0.00005 0.00432 -0.00231 0.00414 -0.00249 -0.00306 -0.00293 -0.00306 0.00364 0.00377 0.00363 3.44844 3.60189 3.60189 2.84963 3.49974 3.59456 3.59456 2.87230 2.41425 2.64728 2.08722 2.08969 2.08723 2.08969 2.08722 2.08722 2.08736 2.08256 2.08998 2.08736 2.08998 2.08255 2.88356 2.08726 2.08726 2.07860 1.91680 1.91675 1.87101 1.94772 1.90497 1.90490 1.95598 1.95605 1.75727 1.99585 1.89045 1.89044 2.09494 2.22356 1.96469 1.93466 1.92847 1.94008 1.88503 1.88909 1.88468 1.92845 1.93464 1.94011 1.88502 1.88468 1.88909 1.93432 1.91738 1.92795 1.89641 1.88538 1.90161 1.93433 1.92791 1.91741 1.88538 1.89641 1.90162 2.08316 2.10129 2.09874 1.94777 1.94773 1.88562 1.87308 1.90456 1.90453 1.07445 -2.06729 -1.07374 2.06770 -3.14118 0.00026 0.97352 3.06263 -1.12836 3.10337 -1.09071 1.00149 -1.07294 1.01617 3.10837 -3.06204 -0.97296 1.12894 1.09127 -3.10283 -1.00094 -1.01564 1.07344 -3.10785 2.00562 -1.13584 -2.00630 1.13543 -0.00033 3.14139 -0.90986 1.18603 -2.99885 3.12274 -1.06456 1.03375 1.01310 3.10898 -1.07590 0.90947 2.99844 -1.18644 -3.12317 -1.03420 1.06411 -1.01351 1.07546 -3.10942 -3.14143 0.00039 0.00002 -3.14134 -2.09407 2.09347 -0.00027 1.04729 -1.04836 3.14109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000397 0.000097 0.007946 0.002164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.602488e-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 1 1 1 1 2 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 4 5 6 11 4 7 8 12 9 9 13 14 15 16 17 18 19 20 21 22 23 24 10 25 26 27 1.8245 1.9058 1.9058 1.5078 1.8523 1.902 1.902 1.5199 1.2777 1.4007 1.1044 1.1057 1.1044 1.1057 1.1044 1.1044 1.1045 1.1019 1.1058 1.1045 1.1058 1.102 1.5256 1.1045 1.1045 1.0999 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 4 4 4 5 5 6 4 4 4 7 7 8 1 1 2 1 1 1 13 13 14 1 1 1 16 16 17 2 2 2 19 19 20 2 2 2 22 22 23 3 3 4 9 9 9 25 25 26 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 5 6 11 6 11 11 7 8 12 8 12 12 2 9 9 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 10 10 25 26 27 26 27 27 109.8393 109.8317 107.1486 111.6058 109.1543 109.151 112.0877 112.0823 100.6407 114.3153 108.3412 108.344 120.0374 127.3939 112.5687 110.8311 110.4993 111.1322 108.0055 108.2578 108.0002 110.4959 110.8311 111.1348 108.0053 108.0009 108.2581 110.8281 109.808 110.4741 108.6637 108.0468 108.9653 110.8293 110.4694 109.8143 108.0472 108.6635 108.9622 119.3779 120.3465 120.2744 111.6047 111.5864 108.0585 107.3277 109.1102 109.1097 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 6 6 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 7 7 8 8 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 1 1 2 2 3 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 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 0 158.24129999999997 AuxInfo=1/0/N:10,5,6,7,8,9,4,3,1,2/E:(2,3,4,5)(9,10)/CRV:6.3,8.1/rA:27SiSiO1NCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s1;s2;s2;s3s4;s9;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006942 0.000000 3.991064 3.015432 0.000000 1.774902 1.793586 2.333983 0.000000 1.859026 3.666102 5.136047 3.008859 0.000000 1.858967 3.664240 5.135746 3.008319 3.078202 0.000000 4.289075 1.858406 3.338467 2.993716 5.344894 4.368351 0.000000 4.289991 1.858142 3.336905 2.993603 4.371947 5.343701 3.074301 0.000000 2.836388 2.754916 1.237435 1.398028 4.105141 4.104715 3.489093 3.488830 0.000000 3.167214 4.161364 2.353637 2.500006 4.481173 4.481090 4.884598 4.885058 1.514324 0.000000 1.483594 4.277225 4.345196 2.665494 2.676946 2.676899 5.413150 5.414634 3.109175 2.680374 0.000000 3.063911 1.487516 4.448161 2.699021 3.269304 3.267726 2.703622 2.703397 3.971270 5.198071 4.533971 0.000000 2.471205 3.935482 4.979216 3.195993 1.094379 4.024239 5.721706 4.215254 4.033433 4.332320 2.988072 3.820813 0.000000 2.466962 4.685889 6.090696 3.942328 1.094351 3.304176 6.282715 5.457262 4.987138 5.133988 2.895937 4.144779 1.767820 0.000000 2.482620 3.401038 5.455015 3.315652 1.093899 3.306799 5.088192 4.020931 4.565956 5.223817 3.617301 2.647080 1.770404 1.765697 0.000000 2.466918 4.684551 6.090391 3.941923 3.304319 1.094435 5.453763 6.282419 4.986712 5.133742 2.895702 4.143767 4.302332 3.157802 3.620666 0.000000 2.471120 3.932309 4.978562 3.194987 4.024178 1.094270 4.209630 5.718986 4.032654 4.332303 2.988276 3.818194 4.871904 4.302277 4.306472 1.767892 0.000000 2.482615 3.399324 5.455172 3.315476 3.306513 1.093968 4.018143 5.086603 4.565949 5.224064 3.617293 2.645226 4.306454 3.619993 3.163302 1.765707 1.770396 0.000000 4.181926 2.470365 3.821502 3.196756 5.459750 3.847469 1.094337 4.020801 3.756575 4.960303 5.232856 2.998154 5.996955 6.278810 5.271079 4.902155 3.494254 3.516582 0.000000 4.795373 2.478077 2.793875 3.256260 5.962175 5.080570 1.093810 3.300674 3.292565 4.655830 5.722436 3.638265 6.199324 6.935247 5.833366 6.173475 4.797834 4.901865 1.769519 0.000000 5.141724 2.468379 4.263423 3.939647 5.977200 5.098356 1.094227 3.300050 4.507393 5.942174 6.370514 2.948223 6.368669 6.912683 5.541302 6.148359 5.014855 4.550462 1.768517 1.767399 0.000000 4.183530 2.470122 3.819193 3.196614 3.851863 5.459646 4.020811 1.094264 3.756114 4.960949 5.235359 2.998026 3.500757 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-0.05846 -0.00010 0.00017 -0.09709 0.14831 -0.05327 -0.17392 -0.07205 0.40085 -0.47185 -0.23698 0.00191 0.00158 0.52964 -0.05545 0.90569 0.00325 -0.01558 0.52816 1.76951 0.00386 0.00322 0.00050 0.46851 0.43524 0.00013 0.17304 -0.00013 0.11513 -0.00039 0.00009 -0.11430 0.13637 0.33414 0.31551 0.28287 1.13277 -0.00064 -0.00016 0.75225 -0.00017 -0.43768 -0.63642 0.16115 0.00013 1.09966 -0.76510 -0.20637 0.00029 0.17262 0.18856 0.00049 0.46901 -0.24706 0.00471 0.77806 -0.22947 -0.52927 -1.30310 -0.00073 -0.27621 -0.00098 1.08566 0.11847 0.00367 0.22650 -0.00073 -0.00855 0.34972 1.59700 -0.01278 -0.51003 -0.02026 1.72763 0.00251 -0.24694 0.00069 0.20916 -0.23114 1.19971 -0.28661 -0.24240 -0.07174 0.13710 0.00011 0.00013 0.25933 -0.03658 -0.07890 0.07791 -0.04022 0.01577 0.00007 -0.00756 0.00012 -0.14707 0.00849 -0.02195 -0.01907 0.01549 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74952 1.22060 0.89558 1.08581 0.80038 0.38008 1.97173 1.97770 1.97812 0.01292 0.00809 0.00879 0.37706 0.49000 0.47003 0.06685 0.27046 0.13829 0.74953 1.22058 0.89588 1.08509 0.81030 0.34205 1.97564 1.97232 1.97876 0.00947 0.01222 0.00831 0.45754 0.39588 0.48183 0.15813 0.13158 0.12641 1.13246 0.85924 0.96883 0.85425 1.06037 1.32661 1.01502 0.21412 0.45218 0.38326 1.15928 0.83112 0.79091 0.90681 1.00873 0.97246 1.10396 0.36216 0.30484 0.55077 1.17410 0.81442 0.70596 0.81752 0.91969 0.92789 0.94153 0.23672 0.23292 0.25082 1.17410 0.81442 0.70595 0.81752 0.91965 0.92793 0.94153 0.23681 0.23296 0.25076 1.17410 0.81439 0.70576 0.82813 0.93136 0.92185 0.93649 0.24457 0.23461 0.25119 1.17410 0.81439 0.70577 0.82813 0.93142 0.92183 0.93653 0.24468 0.23456 0.25112 1.17459 0.81419 0.79645 0.21048 0.86510 0.88816 0.71691 0.02091 0.05075 0.13994 1.17417 0.81426 0.72834 0.70430 0.94376 0.88138 0.92779 0.23229 0.18540 0.20634 0.50945 0.57255 0.50639 0.59956 0.50558 0.24247 0.50522 0.24592 0.50650 0.24467 0.50519 0.24596 0.50562 0.24239 0.50647 0.24470 0.50674 0.25458 0.50282 0.21261 0.50644 0.25686 0.50677 0.25453 0.50643 0.25691 0.50276 0.21260 0.51091 0.24956 0.51090 0.24960 0.50916 0.22663 3.0896 1.2140 -0.0011 3.3196 -82.5022 -76.9036 -77.4567 -4.7103 0.0041 0.0027 -3.5481 2.0506 1.4975 -4.7103 0.0041 0.0027 -14.9522 -42.4898 -0.0043 -15.6733 2.7539 -0.0023 -11.1638 -17.4389 0.0021 -0.0130 -1428.5621 -1015.5014 -592.6341 28.6873 0.0246 38.1841 -0.0085 0.0086 -0.0190 -435.2521 -350.4880 -274.9358 -0.0148 0.0365 13.6255 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 0 158.24129999999997 AuxInfo=1/0/N:10,5,6,7,8,9,4,3,1,2/E:(2,3,4,5)(9,10)/CRV:6.3,8.1/rA:27SiSiO1NCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s1;s2;s2;s3s4;s9;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.184794 0.000000 4.049592 2.802650 0.000000 1.824495 1.852261 2.313008 0.000000 1.905792 3.820619 5.168082 3.053026 0.000000 1.905790 3.820158 5.170875 3.052882 3.152593 0.000000 4.478995 1.901996 3.219504 3.114149 5.516079 4.510477 0.000000 4.479610 1.901995 3.213324 3.114051 4.512235 5.516231 3.195983 0.000000 2.897317 2.717368 1.277653 1.400651 4.169708 4.169773 3.535517 3.534619 0.000000 3.280438 4.179333 2.435060 2.538485 4.626130 4.628892 4.944995 4.941881 1.525621 0.000000 1.507795 4.414016 4.413952 2.687838 2.791270 2.791212 5.568105 5.568662 3.136865 2.761327 0.000000 3.047395 1.519908 4.234862 2.603972 3.248944 3.249171 2.783356 2.783405 3.860010 5.142193 4.522946 0.000000 2.519649 4.069449 5.024636 3.243561 1.104378 4.106256 5.889530 4.340083 4.100498 4.466958 3.082114 3.797837 0.000000 2.516044 4.856117 6.161603 4.005201 1.105692 3.390603 6.466940 5.605285 5.082287 5.326562 3.051533 4.139453 1.788047 0.000000 2.523768 3.519072 5.409739 3.324028 1.104411 3.355232 5.213645 4.124897 4.585144 5.326923 3.722246 2.619468 1.789865 1.788013 0.000000 2.515995 4.855871 6.163893 4.005037 3.390827 1.105691 5.603536 6.467544 5.082175 5.328743 3.051189 4.139932 4.400805 3.259030 3.684514 0.000000 2.519647 4.068345 5.028888 3.243111 4.106248 1.104379 4.337512 5.888772 4.100420 4.471456 3.082256 3.797728 4.961520 4.400751 4.358909 1.788044 0.000000 2.523797 3.518936 5.412851 3.324205 3.355012 1.104407 4.123499 5.214064 4.585558 5.329629 3.722213 2.619968 4.358875 3.683794 3.183768 1.788017 1.789866 0.000000 4.336918 2.516204 3.729059 3.283414 5.602426 3.961955 1.104460 4.137755 3.789925 5.018995 5.364937 3.043229 6.136366 6.437832 5.368478 5.022669 3.599758 3.602536 0.000000 4.988957 2.500470 2.708138 3.393949 6.139954 5.230234 1.101947 3.418963 3.360574 4.705440 5.870305 3.705249 6.375695 7.128416 5.963304 6.334191 4.936198 5.011953 1.792503 0.000000 5.325015 2.512318 4.152020 4.055933 6.135412 5.227036 1.105804 3.417362 4.561421 6.010993 6.528130 3.064623 6.526611 7.079056 5.655279 6.280582 5.132978 4.643543 1.788672 1.796977 0.000000 4.337857 2.516217 3.720513 3.283151 3.964307 5.603242 4.137765 1.104457 3.788404 5.013974 5.365718 3.043450 3.602754 5.025188 3.604630 6.439243 6.136283 5.369540 4.975378 4.418096 4.413248 0.000000 5.325376 2.512250 4.147253 4.055787 5.228374 6.135334 3.417445 1.105798 4.560743 6.008395 6.528484 3.064441 5.135128 6.281859 4.644553 7.079453 6.525654 5.655437 4.413210 3.735356 3.271560 1.788669 0.000000 4.989832 2.500565 2.700847 3.394152 5.232442 6.140016 3.418882 1.101962 3.359930 4.702443 5.871206 3.705361 4.939446 6.336453 5.013640 7.128886 6.374724 5.963609 4.418128 3.277466 3.734987 1.792510 1.796950 0.000000 3.200937 4.581853 3.168747 2.868664 4.191822 4.817028 5.672049 5.143890 2.188221 1.104499 2.456772 5.372806 3.856058 4.799364 5.024758 5.371510 4.871756 5.562255 5.799541 5.541910 6.694413 4.973852 6.242392 4.985825 0.000000 3.205361 4.584938 3.170198 2.871549 4.819095 4.199565 5.148599 5.671830 2.187978 1.104481 2.459596 5.377453 4.871566 5.374121 5.564828 4.806443 3.865167 5.032609 4.980756 4.988754 6.247068 5.798208 6.694867 5.540529 1.779454 0.000000 4.368006 4.843593 2.512725 3.421297 5.657549 5.661933 5.397660 5.392186 2.139527 1.099880 3.825484 5.981561 5.401417 6.381824 6.327979 6.385526 5.408619 6.332261 5.545599 4.939781 6.446846 5.537027 6.442237 4.933984 1.795851 1.795831 0.000000 1.0386682 0.7335716 0.6029514 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 24569 LenC2= 5014 LenP2D= 15796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -946.552616937128 -946.585550253945 -0.032933316817 -946.849921824365 -0.264371570420 -945.802331194761 1.047590629605 -946.927822312360 -1.125491117600 -947.028409337730 -0.100587025370 -947.028904542079 -0.000495204349 -947.029324615641 -0.000420073562 -947.029332766244 -0.000008150602 -947.029418019147 -0.000085252904 -947.029417910110 0.000000109037 -947.029418203966 -0.000000293856 -947.029418301446 -0.000000097479 -947.029418309662 -0.000000008216 -947.029418310676 -0.000000001014 -947.029418310703 -0.000000000027 -947.029418310715 -0.000000000012 -947.029418311 17 9.439354108151e+02 -3.783021946647e+03 1.118499766392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21554940e+00 4.77638683e-01 -4.19079547e-04 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 14 14 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017205360 -0.016359250 -0.000017844 -0.020393253 0.004898984 -0.000054295 -0.046327309 0.016778528 0.000008053 0.001673064 -0.000146746 -0.000017883 -0.000406149 0.007217763 0.008274633 -0.000306564 0.007326470 -0.008210585 -0.004542453 0.000789933 -0.009515656 -0.004708285 0.000795265 0.009556791 0.029356669 -0.014896867 0.000037285 0.000805324 -0.005279357 -0.000051155 0.000818635 -0.008842734 -0.000008517 0.012599138 0.000578242 0.000005944 -0.002162758 -0.002669964 0.005899473 0.007116102 -0.000932333 -0.000317524 -0.001118077 0.007465486 0.001741560 0.007061742 -0.000937852 0.000294403 -0.002191403 -0.002687583 -0.005961030 -0.001112297 0.007424201 -0.001722317 0.003282425 -0.000315072 -0.006615133 -0.003438717 -0.005124828 0.001227429 -0.002681449 0.007473951 -0.000704760 0.003297244 -0.000339365 0.006657619 -0.002671099 0.007461500 0.000709218 -0.003371436 -0.005083246 -0.001239902 0.008567754 -0.002352025 0.002413361 0.008563623 -0.002342342 -0.002401632 -0.004915830 0.000099239 0.000012463 0.046327309 0.008661511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -947.044101481583 -947.044143022933 -0.000041541351 -947.044139356337 0.000003666596 -947.044143637445 -0.000004281108 -947.044143726357 -0.000000088912 -947.044143739037 -0.000000012681 -947.044143740549 -0.000000001512 -947.044143740567 -0.000000000018 -947.044143740596 -0.000000000029 -947.044143741 9 9.431446008077e+02 -3.754061810744e+03 1.104555658771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 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 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 -65.466350 -65.458084 -18.728102 -13.994098 -9.998149 -9.895311 -9.882224 -9.882199 -9.868698 -9.868578 -5.087058 -5.077934 -3.498974 -3.497101 -3.496087 -3.490025 -3.488174 -3.486716 -0.935582 -0.783328 -0.663319 -0.645461 -0.629773 -0.622006 -0.608691 -0.510669 -0.470955 -0.425695 -0.401233 -0.394022 -0.379183 -0.372485 -0.361281 -0.358946 -0.356688 -0.356679 -0.356297 -0.346354 -0.341606 -0.331068 -0.317533 -0.295609 -0.286894 -0.282554 -0.272995 -0.272789 -0.213262 -0.197508 -0.028525 0.023476 0.043006 0.049803 0.062804 0.064997 0.067825 0.086537 0.094687 0.106347 0.109425 0.125937 0.139839 0.145077 0.153935 0.162448 0.165529 0.178519 0.180709 0.183026 0.188641 0.193696 0.194393 0.196985 0.212302 0.229417 0.233923 0.247407 0.250437 0.259520 0.267483 0.283689 0.284902 0.286818 0.307985 0.310165 0.320115 0.327770 0.329678 0.360607 0.368607 0.389911 0.417156 0.422890 0.430221 0.450858 0.492148 0.494308 0.501180 0.527049 0.533962 0.572315 0.646533 0.670363 0.687114 0.687683 0.776586 0.784688 0.853516 0.859137 0.891296 0.892632 0.903649 0.913641 1.005018 1.009290 1.030404 1.055722 1.061762 1.073145 1.074405 1.087205 1.100643 1.108711 1.113307 1.130180 1.133368 1.150156 1.155391 1.170833 1.179113 1.261741 1.357655 1.687849 4.916773 4.948117 4.948780 4.995216 5.022684 5.066358 5.523334 5.631846 22.401244 22.585663 22.590885 22.607608 22.612600 22.622354 31.502987 41.566709 142.856840 142.980513 92.155444 92.155542 29.117630 22.048133 15.959998 15.955141 15.955930 15.955934 15.955677 15.955680 13.057310 13.058538 12.093808 12.094747 12.097432 12.095311 12.095370 12.097698 2.502468 2.121038 1.437761 1.321959 1.335687 1.320731 1.323433 1.705369 1.472661 1.425089 1.325946 1.042413 1.300804 0.955286 1.186621 0.964818 1.148161 0.994186 0.964748 0.979619 0.974669 1.585423 1.329349 1.491519 1.402162 1.319520 1.128562 1.381342 1.872859 2.352772 1.951194 1.527249 1.187061 0.985917 1.435870 1.049236 1.413994 1.581143 1.538698 1.019438 0.831798 1.169424 1.038033 0.922588 0.883289 1.116302 1.088447 1.170790 1.106195 1.343081 1.173886 1.202055 1.364419 1.141715 1.163775 1.584259 1.624119 1.190594 1.419310 1.376011 1.480466 1.457373 1.679494 1.485451 1.541582 1.807188 1.575313 1.509439 1.541269 1.282654 1.264817 2.574688 1.518330 2.308302 2.081677 2.323449 2.250770 2.818530 2.556646 2.563343 2.336991 2.045617 2.126130 2.427981 2.263294 2.514018 2.628022 2.677610 2.960285 2.804047 2.825141 3.003558 2.994723 3.061536 2.712010 2.807241 2.734471 2.709736 2.554068 2.611175 2.575901 2.577886 2.683518 2.580106 2.593340 2.572130 2.711204 2.576452 2.590775 2.681845 2.598997 2.664908 3.772380 5.150409 9.707470 9.662321 9.780225 9.674048 9.793288 9.732198 22.072889 21.946213 57.405875 57.391882 57.396596 57.391354 57.395789 57.387331 80.072348 105.845467 369.758713 369.891369 9.431446008077D+02 PT881.900S 2017-06-15T21:39:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Si Si O N C C C C C C H H H H H H H H H H H H H H H H H 1.097970 1.188487 -0.266335 -0.991039 -1.021549 -1.021622 -1.042451 -1.042524 0.322525 -0.798030 -0.081997 -0.105944 0.251952 0.248862 0.248838 0.248852 0.251990 0.248832 0.238677 0.284576 0.236700 0.238708 0.236662 0.284637 0.239524 0.239494 0.264204 0.00000 -9.89531 -9.88222 -9.88220 -9.86870 -9.86858 -5.08706 -5.07793 -3.49897 -3.49710 -3.49609 -3.49002 -3.48817 -3.48672 -0.93558 -0.78333 -0.66332 -0.64546 -0.62977 -0.62201 -0.60869 -0.51067 -0.47095 -0.42569 -0.40123 -0.39402 -0.37918 -0.37249 -0.36128 -0.35895 -0.35669 -0.35668 -0.35630 -0.34635 -0.34161 -0.33107 -0.31753 -0.29561 -0.28689 -0.28255 -0.27300 -0.27279 -0.21326 -0.19751 -0.02852 0.02348 0.04301 0.04980 0.06280 0.06500 0.06782 0.08654 0.09469 0.10635 0.10943 0.12594 0.13984 0.14508 0.15393 0.16245 0.16553 0.17852 0.18071 0.18303 0.18864 0.19370 0.19439 0.19699 0.21230 0.22942 0.23392 0.24741 0.25044 0.25952 0.26748 0.28369 0.28490 0.28682 0.30798 0.31016 0.32011 0.32777 0.32968 0.36061 0.36861 0.38991 0.41716 0.42289 0.43022 0.45086 0.49215 0.49431 0.50118 0.52705 0.53396 0.57231 0.64653 0.67036 0.68711 0.68768 0.77659 0.78469 0.85352 0.85914 0.89130 0.89263 0.90365 0.91364 1.00502 1.00929 1.03040 1.05572 1.06176 1.07314 1.07440 1.08720 1.10064 1.10871 1.11331 1.13018 1.13337 1.15016 1.15539 1.17083 1.17911 1.26174 1.35766 1.68785 4.91677 4.94812 4.94878 4.99522 5.02268 5.06636 5.52333 5.63185 22.40124 22.58566 22.59088 22.60761 22.61260 22.62235 31.50299 41.56671 142.85684 142.98051 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 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 -65.46635 -65.45808 -18.72810 -13.99410 -9.99815 -9.89531 -9.88222 -9.88220 -9.86870 -9.86858 -5.08706 -5.07793 -3.49897 -3.49710 -3.49609 -3.49002 -3.48817 -3.48672 -0.93558 -0.78333 -0.66332 -0.64546 -0.62977 -0.62201 -0.60869 -0.51067 -0.47095 -0.42569 -0.40123 -0.39402 -0.37918 -0.37249 -0.36128 -0.35895 -0.35669 -0.35668 -0.35630 -0.34635 -0.34161 -0.33107 -0.31753 -0.29561 -0.28689 -0.28255 -0.27300 -0.27279 -0.21326 -0.19751 -0.02852 0.02348 0.04301 0.04980 0.06280 0.06500 0.06782 0.08654 0.09469 0.10635 0.10943 0.12594 0.13984 0.14508 0.15393 0.16245 0.16553 0.17852 0.18071 0.18303 0.18864 0.19370 0.19439 0.19699 0.21230 0.22942 0.23392 0.24741 0.25044 0.25952 0.26748 0.28369 0.28490 0.28682 0.30798 0.31016 0.32011 0.32777 0.32968 0.36061 0.36861 0.38991 0.41716 0.42289 0.43022 0.45086 0.49215 0.49431 0.50118 0.52705 0.53396 0.57231 0.64653 0.67036 0.68711 0.68768 0.77659 0.78469 0.85352 0.85914 0.89130 0.89263 0.90365 0.91364 1.00502 1.00929 1.03040 1.05572 1.06176 1.07314 1.07440 1.08720 1.10064 1.10871 1.11331 1.13018 1.13337 1.15016 1.15539 1.17083 1.17911 1.26174 1.35766 1.68785 4.91677 4.94812 4.94878 4.99522 5.02268 5.06636 5.52333 5.63185 22.40124 22.58566 22.59088 22.60761 22.61260 22.62235 31.50299 41.56671 142.85684 142.98051 0.40235 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11261 -0.00015 -0.00040 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00076 0.00569 -0.00295 0.01088 -0.00031 0.00000 0.00000 0.01097 0.01663 -0.00091 0.00927 -0.00001 -0.00454 0.00206 0.00315 -0.00003 -0.00497 -0.00138 0.00006 -0.00002 0.00004 -0.00267 0.00001 -0.00177 0.00000 -0.00157 -0.00152 -0.00013 0.00000 0.00157 -0.00002 -0.00523 -0.00339 0.00003 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-0.00002 0.01663 0.02795 0.00239 0.00005 -0.00782 -0.00020 -0.21724 -0.03579 -0.00070 -0.24295 -0.00294 0.11800 0.24374 -0.19649 0.12789 0.24730 -0.40876 -0.38966 -0.00105 -0.00256 -0.02716 0.24851 1.71169 -0.00486 -0.00665 0.66862 0.84212 -0.04439 0.00940 0.00075 0.58334 0.34735 -0.00102 0.30197 0.00053 0.18569 -0.00384 -0.08532 -0.00092 0.80225 0.08484 0.16639 -0.92134 0.01551 -0.00144 0.00148 0.50506 0.01437 -0.63631 -0.08000 -0.04084 -0.02461 1.13535 0.12421 0.56404 0.00817 -0.18138 -0.46613 0.00287 -0.19072 -0.11583 0.64978 -0.02763 -0.33395 -0.40208 0.17553 -1.26496 -0.33054 0.00556 0.82438 0.73938 0.00040 0.18514 0.00459 0.00376 0.00581 0.00269 1.42265 0.54735 -0.02856 -0.06981 -1.78947 -0.00262 0.35708 0.02158 -0.17617 1.05812 -0.21944 -0.24204 -0.03436 0.03101 0.14780 -0.00010 0.21419 -0.04153 -0.09639 0.05039 -0.04205 -0.00003 0.00575 -0.00061 -0.04158 -0.13062 -0.00308 -0.02539 -0.02140 0.01009 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74953 1.22059 0.89578 1.08595 0.80411 0.40899 1.97035 1.97702 1.97703 0.01347 0.00855 0.00936 0.36668 0.48019 0.46066 0.07746 0.25391 0.14778 0.74954 1.22056 0.89626 1.08510 0.81038 0.37658 1.97505 1.97042 1.97763 0.00982 0.01326 0.00893 0.45130 0.37246 0.47069 0.16947 0.15579 0.12844 1.13251 0.85921 0.96824 0.87908 1.03900 1.30861 1.02946 0.23697 0.45821 0.40296 1.15940 0.83104 0.79780 0.91947 0.98752 0.96135 1.08658 0.37882 0.29452 0.53736 1.17416 0.81446 0.70450 0.82699 0.91113 0.91927 0.92439 0.23665 0.23932 0.25695 1.17416 0.81446 0.70449 0.82698 0.91113 0.91930 0.92436 0.23668 0.23940 0.25691 1.17416 0.81443 0.70437 0.83594 0.92267 0.91602 0.91798 0.24616 0.23386 0.25517 1.17416 0.81443 0.70438 0.83593 0.92268 0.91604 0.91791 0.24636 0.23371 0.25509 1.17466 0.81418 0.79731 0.23422 0.84574 0.88743 0.70601 0.01119 0.03274 0.15497 1.17420 0.81430 0.72681 0.71049 0.94120 0.87090 0.92337 0.23232 0.17144 0.20692 0.49918 0.58732 0.49869 0.62344 0.50224 0.25023 0.50182 0.25690 0.50197 0.24851 0.50183 0.25691 0.50224 0.25023 0.50198 0.24853 0.50291 0.26097 0.49995 0.21875 0.50230 0.26590 0.50291 0.26103 0.50232 0.26602 0.49991 0.21851 0.50573 0.25532 0.50575 0.25552 0.50639 0.23309 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 Si Si O N C C C C C C H H H H H H H H H H H H H H H H H 1.092600 1.158302 -0.314241 -0.953854 -1.007811 -1.007877 -1.020752 -1.020683 0.341547 -0.771943 -0.086491 -0.122125 0.247528 0.241279 0.249523 0.241258 0.247525 0.249488 0.236120 0.281297 0.231801 0.236058 0.231663 0.281585 0.238953 0.238735 0.260516 0.00000 1.22252164e+00 2.87707773e-01 -1.76801550e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1073 0.7313 -0.0045 3.1922 -81.7561 -76.2624 -77.7866 -4.7866 0.0144 0.0007 -3.1544 2.3393 0.8151 -4.7866 0.0144 0.0007 -15.1082 -46.3534 0.0655 -17.9162 1.1950 0.0123 -11.6024 -17.0723 0.0232 -0.0161 -1527.8884 -1009.3062 -623.4257 39.6187 0.3127 47.3248 0.2245 0.2374 0.2499 -446.2862 -374.2868 -279.9391 0.0940 0.0988 16.1624 0 -947.0441437 3.892E-9 1.733E-4 -2.3452406,1.7392264,0.6060142,-3.5587544,0.0107259,0.0005277 C01 [X(C6H17N1O1Si2)] 1.2225216 0.2877078 -0.001768 @ 0.000228855 -0.000265024 -0.000061153 0.000198082 0.000023523 0.000070474 0.000197901 0.000175269 -0.000376241 -0.000281816 0.000432010 -0.000243979 -0.000098868 0.000085255 0.000013698 -0.000066922 0.000082777 -0.000006443 0.000029779 -0.000159034 0.000007250 -0.000011458 -0.000103813 0.000000613 -0.000635646 -0.000300913 0.000899417 0.000171071 -0.000181910 -0.000263087 0.000074179 -0.000052109 -0.000003794 0.000046875 -0.000003494 -0.000006658 0.000013836 -0.000057127 0.000115625 0.000139515 0.000022829 -0.000060917 -0.000024275 0.000063652 0.000105988 0.000143346 0.000031640 0.000050257 0.000012140 -0.000060830 -0.000111152 -0.000024483 0.000066208 -0.000103560 0.000036437 0.000020946 -0.000094625 -0.000095422 -0.000059707 -0.000045303 -0.000053899 0.000114369 -0.000014120 0.000040217 0.000019225 0.000096204 -0.000045684 0.000141229 0.000029526 -0.000045628 -0.000054355 0.000020228 0.000037826 0.000053923 0.000000681 0.000093448 -0.000035182 -0.000005975 -0.000079405 0.000000642 -0.000012953 158.24129999999997 AuxInfo=1/0/N:10,5,6,7,8,9,4,3,1,2/E:(2,3,4,5)(9,10)/CRV:6.3,8.1/rA:27SiSiO1NCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s1;s2;s2;s3s4;s9;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000088865 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C6H17NOSi2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.24129999999997 0 1 AuxInfo=1/0/N:10,5,6,7,8,9,4,3,1,2/E:(2,3,4,5)(9,10)/CRV:6.3,8.1/rA:27SiSiO1NCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s1;s2;s2;s3s4;s9;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22823.inp" -scrdir="/scratch/" chk=000088865-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 000088865 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 28 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000899 0.000185 0.093474 0.029415 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.222914e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.3173829518 150 332 150 48 48 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 27 27 27 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 0 158.24129999999997 AuxInfo=1/0/N:10,5,6,7,8,9,4,3,1,2/E:(2,3,4,5)(9,10)/CRV:6.3,8.1/rA:27SiSiO1NCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s1;s2;s2;s3s4;s9;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.184794 0.000000 4.049592 2.802650 0.000000 1.824495 1.852262 2.313008 0.000000 1.905792 3.820620 5.168082 3.053026 0.000000 1.905790 3.820158 5.170875 3.052882 3.152594 0.000000 4.478995 1.901996 3.219503 3.114150 5.516080 4.510477 0.000000 4.479610 1.901996 3.213324 3.114052 4.512236 5.516232 3.195984 0.000000 2.897318 2.717369 1.277653 1.400651 4.169708 4.169773 3.535516 3.534619 0.000000 3.280439 4.179333 2.435060 2.538486 4.626131 4.628893 4.944995 4.941881 1.525622 0.000000 1.507796 4.414016 4.413951 2.687838 2.791270 2.791212 5.568105 5.568662 3.136865 2.761327 0.000000 3.047395 1.519908 4.234862 2.603973 3.248945 3.249171 2.783356 2.783405 3.860011 5.142193 4.522947 0.000000 2.519649 4.069449 5.024636 3.243561 1.104379 4.106257 5.889530 4.340084 4.100498 4.466959 3.082115 3.797838 0.000000 2.516043 4.856116 6.161602 4.005200 1.105691 3.390603 6.466940 5.605285 5.082286 5.326562 3.051533 4.139453 1.788047 0.000000 2.523768 3.519073 5.409739 3.324029 1.104411 3.355233 5.213645 4.124898 4.585145 5.326924 3.722247 2.619468 1.789865 1.788013 0.000000 2.515995 4.855871 6.163893 4.005037 3.390827 1.105691 5.603537 6.467545 5.082175 5.328744 3.051189 4.139933 4.400805 3.259030 3.684514 0.000000 2.519647 4.068345 5.028888 3.243111 4.106248 1.104379 4.337512 5.888773 4.100420 4.471457 3.082256 3.797729 4.961520 4.400751 4.358909 1.788044 0.000000 2.523796 3.518936 5.412850 3.324205 3.355011 1.104406 4.123500 5.214065 4.585558 5.329630 3.722213 2.619969 4.358875 3.683794 3.183768 1.788017 1.789865 0.000000 4.336918 2.516204 3.729058 3.283415 5.602427 3.961955 1.104461 4.137755 3.789925 5.018995 5.364937 3.043229 6.136367 6.437832 5.368479 5.022670 3.599759 3.602536 0.000000 4.988957 2.500470 2.708138 3.393949 6.139954 5.230234 1.101946 3.418963 3.360573 4.705440 5.870305 3.705248 6.375695 7.128415 5.963304 6.334191 4.936198 5.011952 1.792503 0.000000 5.325016 2.512318 4.152020 4.055933 6.135412 5.227037 1.105804 3.417362 4.561421 6.010993 6.528130 3.064623 6.526611 7.079056 5.655279 6.280583 5.132978 4.643544 1.788673 1.796977 0.000000 4.337857 2.516217 3.720513 3.283151 3.964307 5.603242 4.137765 1.104457 3.788404 5.013974 5.365718 3.043450 3.602754 5.025187 3.604631 6.439243 6.136283 5.369540 4.975378 4.418096 4.413248 0.000000 5.325375 2.512249 4.147253 4.055787 5.228374 6.135334 3.417445 1.105797 4.560743 6.008395 6.528484 3.064441 5.135128 6.281858 4.644553 7.079453 6.525654 5.655437 4.413210 3.735356 3.271560 1.788669 0.000000 4.989832 2.500566 2.700847 3.394153 5.232443 6.140017 3.418882 1.101961 3.359930 4.702444 5.871206 3.705361 4.939446 6.336453 5.013640 7.128887 6.374725 5.963610 4.418129 3.277467 3.734987 1.792510 1.796949 0.000000 3.200937 4.581853 3.168747 2.868664 4.191822 4.817028 5.672049 5.143891 2.188221 1.104499 2.456771 5.372806 3.856058 4.799363 5.024758 5.371509 4.871756 5.562255 5.799541 5.541909 6.694413 4.973852 6.242392 4.985826 0.000000 3.205361 4.584939 3.170198 2.871549 4.819095 4.199566 5.148599 5.671830 2.187978 1.104481 2.459596 5.377454 4.871566 5.374121 5.564829 4.806443 3.865168 5.032609 4.980756 4.988754 6.247069 5.798208 6.694866 5.540529 1.779453 0.000000 4.368006 4.843592 2.512724 3.421297 5.657550 5.661933 5.397659 5.392186 2.139527 1.099879 3.825483 5.981561 5.401417 6.381824 6.327980 6.385525 5.408619 6.332260 5.545598 4.939780 6.446846 5.537027 6.442237 4.933984 1.795851 1.795831 0.000000 C6H17NOSi2 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 0 158.24129999999997 AuxInfo=1/0/N:10,5,6,7,8,9,4,3,1,2/E:(2,3,4,5)(9,10)/CRV:6.3,8.1/rA:27SiSiO1NCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s1;s2;s2;s3s4;s9;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0386681 0.7335715 0.6029514 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= 5253 NPrTT= 24569 LenC2= 5014 LenP2D= 15796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -946.589522199928 -946.556250853711 0.033271346217 -946.820996119528 -0.264745265817 -946.009536376438 0.811459743089 -946.988027921343 -0.978491544905 -947.040830510690 -0.052802589347 -947.043547943811 -0.002717433121 -947.044089204266 -0.000541260455 -947.044115263365 -0.000026059099 -947.044159131886 -0.000043868521 -947.044158972983 0.000000158902 -947.044159292162 -0.000000319179 -947.044159494190 -0.000000202027 -947.044159514308 -0.000000020118 -947.044159515169 -0.000000000862 -947.044159515267 -0.000000000098 -947.044159515282 -0.000000000015 -947.044159515 17 9.431445556583e+02 -3.754062066708e+03 1.104555968582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862789. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.83D-15 1.19D-09 XBig12= 1.62D+02 5.74D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.83D-15 1.19D-09 XBig12= 6.87D+01 2.12D+00. 81 vectors produced by pass 2 Test12= 5.83D-15 1.19D-09 XBig12= 4.10D-02 2.36D-02. 81 vectors produced by pass 3 Test12= 5.83D-15 1.19D-09 XBig12= 1.29D-05 4.13D-04. 36 vectors produced by pass 4 Test12= 5.83D-15 1.19D-09 XBig12= 1.72D-09 4.60D-06. 3 vectors produced by pass 5 Test12= 5.83D-15 1.19D-09 XBig12= 9.25D-14 3.50D-08. 1 vectors produced by pass 6 Test12= 5.83D-15 1.19D-09 XBig12= 6.05D-17 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.435 2.122 121.729 0.014 0.007 111.245 224.475 16.648 198.426 0.064 -0.025 170.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT936.300S 2017-06-15T21:43:21.000+02:00 -65.46634 -65.45809 -18.72809 -13.99409 -9.99814 -9.89532 -9.88223 -9.88220 -9.86869 -9.86857 -5.08705 -5.07793 -3.49897 -3.49709 -3.49608 -3.49003 -3.48817 -3.48672 -0.93557 -0.78332 -0.66332 -0.64546 -0.62977 -0.62201 -0.60868 -0.51066 -0.47095 -0.42569 -0.40123 -0.39402 -0.37918 -0.37249 -0.36128 -0.35894 -0.35669 -0.35667 -0.35630 -0.34635 -0.34160 -0.33106 -0.31753 -0.29561 -0.28689 -0.28255 -0.27300 -0.27278 -0.21325 -0.19750 -0.02851 0.02349 0.04300 0.04986 0.06279 0.06504 0.06781 0.08655 0.09468 0.10636 0.10943 0.12595 0.13985 0.14510 0.15394 0.16245 0.16553 0.17852 0.18071 0.18302 0.18865 0.19370 0.19440 0.19699 0.21231 0.22944 0.23395 0.24743 0.25044 0.25953 0.26749 0.28372 0.28491 0.28683 0.30797 0.31017 0.32013 0.32775 0.32968 0.36066 0.36860 0.38991 0.41726 0.42293 0.43022 0.45087 0.49224 0.49434 0.50120 0.52705 0.53397 0.57230 0.64660 0.67033 0.68712 0.68772 0.77658 0.78473 0.85351 0.85913 0.89130 0.89264 0.90366 0.91365 1.00501 1.00927 1.03040 1.05573 1.06177 1.07314 1.07440 1.08721 1.10065 1.10870 1.11332 1.13019 1.13337 1.15017 1.15538 1.17084 1.17911 1.26174 1.35775 1.68786 4.91677 4.94813 4.94879 4.99521 5.02270 5.06637 5.52335 5.63186 22.40125 22.58566 22.59088 22.60760 22.61259 22.62234 31.50300 41.56672 142.85684 142.98051 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 Si Si O N C C C C C C H H H H H H H H H H H H H H H H H 1.092680 1.158153 -0.314249 -0.954053 -1.007800 -1.007863 -1.020724 -1.020657 0.341716 -0.771900 -0.086503 -0.122149 0.247534 0.241280 0.249541 0.241259 0.247531 0.249508 0.236118 0.281315 0.231804 0.236058 0.231668 0.281604 0.238923 0.238707 0.260500 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Si Si O N C C C C C C 1.006177 1.036004 -0.314249 -0.954053 -0.269445 -0.269565 -0.271487 -0.271327 0.341716 -0.033771 0.00000 -1.14573144e+00 -5.15118419e-01 -5.30223600e-04 1.33434871e+02 2.12181889e+00 1.21729127e+02 1.42567151e-02 6.60101742e-03 1.11244508e+02 -10.8430 -9.2044 -8.6317 -0.0012 -0.0010 0.0005 29.5310 54.6857 79.1309 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 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 28.5206 54.4785 79.0958 114.9705 123.9587 128.1680 128.8434 134.1789 141.0259 141.4651 155.7927 182.3265 189.9848 200.9814 234.8177 285.7224 343.6493 375.0298 423.9635 551.6935 586.5100 639.3561 646.1740 653.1730 672.6834 709.4638 720.1523 735.2132 766.8362 816.8104 836.1928 859.5420 905.1192 909.5825 913.2117 922.8700 932.9029 947.8575 997.8627 1008.4253 1033.3307 1293.4920 1300.4193 1302.3819 1310.9572 1315.9513 1376.5266 1436.4666 1439.2542 1441.6367 1445.3238 1448.3768 1450.1461 1456.8260 1458.8976 1465.2976 1466.4946 1556.7205 2066.1045 2124.9823 2987.3277 2987.9383 2991.9515 2992.6308 2996.9459 3083.9169 3089.1509 3090.7266 3090.8469 3091.8068 3099.1360 3099.3711 3119.3760 3120.0123 3130.7721 2.6808 2.9680 3.2866 1.4654 1.0458 3.0668 1.0597 1.0824 1.7557 1.0532 2.9176 2.5467 3.4645 3.0458 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