Gaussian 09 GINC-KIMIK2023 CBGUSER 000167696 EM64L-G09RevD.01 9-Sep-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 206.2394999999999 0 1 AuxInfo=1/0/N:12,13,10,11,9,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(8,9)(10,11)/rA:32SiSiOOOONCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s2;s2s5s6;s1;s3;s4;s5;s6;s2;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4877.inp" -scrdir="/scratch/" chk=000167696.chk nprocshared=4 mem=7GB #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 000167696 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 28 16 16 16 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 1 1 27.9769284 27.9769284 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 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 2 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 7 9 7 8 14 15 10 11 8 12 8 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.6759 1.6745 1.7107 1.8762 1.7025 1.9174 1.4873 1.4869 1.4204 1.4203 1.4398 1.4215 1.4378 1.422 1.019 1.0962 1.0942 1.0941 1.0939 1.0957 1.0952 1.0943 1.0945 1.0952 1.0955 1.0936 1.0935 1.0943 1.094 1.0945 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 7 7 7 8 8 14 1 1 8 8 1 1 2 2 2 2 5 5 6 1 1 1 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 7 9 7 9 9 8 14 15 14 15 15 10 11 12 13 2 16 16 5 6 17 6 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 109.9301 108.1969 110.1904 109.3665 111.4144 107.6566 109.5091 110.5981 110.6818 107.28 110.1687 108.5392 119.4299 120.0789 112.7331 112.9538 116.5356 111.6157 111.7858 111.0305 111.969 107.052 110.4347 108.6196 107.5589 110.7048 110.9289 110.6757 108.162 108.1936 108.0705 111.2973 111.1454 108.0601 110.2717 107.9782 107.9486 107.9821 111.5049 111.2907 107.8111 107.8523 110.2389 111.1761 108.1594 110.5507 108.2355 110.1517 108.4753 113.0516 107.2971 111.2767 107.4611 110.7279 106.6849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 9 3 7 9 3 3 4 4 9 9 3 3 3 4 4 4 7 7 7 8 8 14 14 15 15 7 7 7 14 14 14 15 15 15 1 1 1 1 1 1 12 12 12 8 8 8 13 13 13 8 8 8 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 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 11 11 11 8 8 8 12 12 12 8 8 8 13 13 13 10 10 10 11 11 11 2 16 2 16 2 16 18 19 20 18 19 20 18 19 20 1 16 1 16 1 16 5 6 17 5 6 17 5 6 17 21 22 23 24 25 26 2 6 17 27 28 29 2 5 17 30 31 32 -63.1819 177.4449 59.989 -177.547 -58.891 60.0034 52.1078 -177.7949 -67.6203 62.4769 171.1798 -58.723 54.4631 174.55 -65.4973 176.7627 -63.1504 56.8023 -63.3269 56.76 176.7127 -171.222 58.7613 -53.1999 176.7834 67.1278 -62.8889 176.1394 -59.9126 57.7328 56.0669 -179.9851 -62.3397 -61.9023 62.0457 179.6911 59.1625 -64.1697 177.5585 -178.3129 63.423 -60.1225 -174.1817 61.0005 -56.7265 -64.9461 176.3528 57.7237 -63.6181 60.6629 179.04 -44.2993 -162.5974 81.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 192 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= 7750 NPrTT= 36913 LenC2= 6952 LenP2D= 21344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.42D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00170 0.00321 0.00393 0.00538 0.00639 0.00823 0.01100 0.01209 0.01289 0.01444 0.01770 0.02071 0.04556 0.05469 0.05852 0.05991 0.06046 0.06070 0.06238 0.06775 0.08423 0.09339 0.09789 0.10191 0.10232 0.10300 0.10338 0.10622 0.10667 0.10713 0.10823 0.11153 0.11708 0.15218 0.15236 0.15667 0.15949 0.15978 0.15999 0.16010 0.16041 0.16085 0.16165 0.16175 0.16287 0.16386 0.16435 0.16511 0.16628 0.17431 0.17592 0.18045 0.18998 0.20000 0.20122 0.20706 0.21080 0.21914 0.23100 0.24480 0.25377 0.27727 0.32996 0.34153 0.34194 0.34210 0.34264 0.34295 0.34320 0.34326 0.34338 0.34364 0.34381 0.34384 0.34406 0.34436 0.34457 0.34619 0.34798 0.35496 0.37980 0.38834 0.39762 0.41392 0.41755 0.42462 0.43239 0.44548 0.45155 RFO step: Lambda=-4.02187190D-08. 1 2 0.00084596 0.00000039 0.00000031 0.00000003 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 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 3.27655 3.27248 3.31235 3.56190 3.37786 3.67911 2.84419 2.84613 2.75000 2.75842 2.74923 2.78791 2.78351 2.78488 1.93901 2.10027 2.08547 2.08631 2.08603 2.09458 2.09559 2.08346 2.09280 2.09637 2.08431 2.08958 2.08019 2.09601 2.08857 2.08070 2.09622 1.94346 1.70856 1.98751 1.98332 1.80431 2.04346 1.78749 1.97706 1.97898 1.87629 1.92627 1.91156 2.21253 2.18167 1.98266 1.98739 2.18513 2.09933 1.99868 1.85426 2.00630 1.92819 1.97050 1.92979 1.77560 1.92617 1.93075 1.93786 1.89086 1.89842 1.87836 1.94805 1.94493 1.86874 1.89975 1.90298 1.89829 1.93803 1.94718 1.86959 1.89721 1.90470 1.90650 1.93655 1.84869 1.93093 1.92415 1.90687 1.91614 1.93687 1.84325 1.94045 1.92339 1.90732 1.91183 -1.03729 -3.11878 0.99439 -1.12816 0.78110 3.01416 0.04239 -3.11025 -2.00856 1.12199 2.17159 -0.98105 0.96588 3.05826 -1.14060 3.07717 -1.11364 0.97069 -1.01098 1.08139 -3.11747 -3.07234 0.07974 -1.05709 2.09499 1.13543 -1.99568 -2.85239 -0.65967 1.33709 1.34364 -2.74683 -0.75007 -0.74026 1.45246 -2.83396 0.97744 -1.15064 3.05873 1.36877 -0.75057 -2.83620 -2.87937 1.18943 -0.78671 -1.04830 -3.13647 1.07118 -1.06585 1.06524 3.13360 -0.93473 -3.01889 1.19207 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00010 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00007 -0.00004 -0.00016 0.00005 0.00017 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00006 0.00014 0.00004 0.00009 -0.00014 0.00010 0.00011 -0.00007 -0.00005 -0.00005 -0.00003 -0.00005 0.00015 0.00005 -0.00005 -0.00003 0.00002 0.00001 0.00004 -0.00007 0.00005 0.00001 0.00006 -0.00009 -0.00004 -0.00009 0.00012 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00029 -0.00027 -0.00013 0.00014 0.00004 -0.00004 0.00033 0.00045 0.00044 0.00055 0.00039 0.00050 -0.00025 -0.00036 -0.00033 -0.00021 -0.00031 -0.00028 -0.00017 -0.00028 -0.00025 -0.00023 -0.00035 -0.00019 -0.00030 -0.00021 -0.00032 -0.00001 -0.00002 -0.00014 -0.00016 -0.00017 -0.00029 -0.00006 -0.00007 -0.00019 -0.00028 -0.00031 -0.00033 0.00043 0.00043 0.00045 0.00002 0.00008 0.00014 -0.00035 -0.00036 -0.00036 -0.00006 -0.00005 -0.00002 0.00059 0.00059 0.00059 -0.00001 -0.00005 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00006 -0.00004 -0.00002 0.00006 -0.00003 0.00002 -0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00018 0.00017 0.00019 -0.00015 0.00001 -0.00005 0.00007 -0.00001 -0.00004 -0.00012 0.00013 -0.00022 0.00024 -0.00002 0.00002 -0.00016 0.00002 0.00014 -0.00012 0.00001 0.00008 0.00000 0.00004 0.00001 -0.00001 0.00011 -0.00007 -0.00001 0.00001 -0.00004 0.00004 0.00003 -0.00002 -0.00004 0.00009 -0.00010 0.00006 0.00002 -0.00003 0.00000 -0.00006 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00005 0.00001 0.00004 0.00002 0.00004 -0.00008 0.00002 -0.00004 0.00062 0.00050 0.00052 -0.00064 -0.00076 -0.00074 0.00022 0.00058 0.00027 0.00063 0.00031 0.00067 -0.00069 -0.00063 -0.00066 -0.00073 -0.00067 -0.00069 -0.00060 -0.00054 -0.00056 -0.00028 -0.00063 -0.00033 -0.00067 -0.00010 -0.00045 -0.00001 -0.00009 -0.00002 -0.00005 -0.00013 -0.00006 -0.00011 -0.00020 -0.00012 0.00052 0.00052 0.00063 0.00037 0.00032 0.00031 -0.00041 -0.00033 -0.00037 -0.00040 -0.00041 -0.00045 0.00060 0.00045 0.00050 0.00012 0.00018 0.00019 0.00009 -0.00015 0.00005 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00003 -0.00006 -0.00010 0.00002 0.00019 -0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00010 -0.00024 0.00031 0.00023 -0.00006 -0.00012 0.00005 0.00018 -0.00009 -0.00009 -0.00016 0.00009 -0.00028 0.00039 0.00003 -0.00003 -0.00018 0.00004 0.00015 -0.00008 -0.00005 0.00013 0.00001 0.00010 -0.00008 -0.00005 0.00002 0.00005 -0.00002 0.00003 -0.00003 0.00004 0.00001 -0.00004 -0.00001 0.00006 -0.00006 0.00003 0.00002 0.00000 0.00001 -0.00005 0.00000 -0.00004 -0.00001 -0.00001 0.00004 -0.00002 0.00004 0.00004 0.00004 0.00002 -0.00009 0.00003 -0.00004 0.00033 0.00023 0.00039 -0.00050 -0.00072 -0.00078 0.00055 0.00103 0.00071 0.00119 0.00070 0.00118 -0.00094 -0.00099 -0.00099 -0.00094 -0.00098 -0.00098 -0.00077 -0.00082 -0.00081 -0.00052 -0.00097 -0.00051 -0.00097 -0.00031 -0.00076 -0.00002 -0.00011 -0.00016 -0.00021 -0.00030 -0.00035 -0.00017 -0.00027 -0.00032 0.00024 0.00021 0.00031 0.00080 0.00076 0.00075 -0.00038 -0.00025 -0.00022 -0.00075 -0.00077 -0.00081 0.00055 0.00040 0.00048 0.00071 0.00077 0.00079 3.27664 3.27232 3.31240 3.56191 3.37788 3.67908 2.84419 2.84609 2.75002 2.75835 2.74913 2.78793 2.78370 2.78485 1.93898 2.10028 2.08547 2.08633 2.08602 2.09457 2.09560 2.08346 2.09281 2.09638 2.08432 2.08957 2.08018 2.09602 2.08859 2.08070 2.09625 1.94336 1.70832 1.98781 1.98355 1.80425 2.04334 1.78754 1.97725 1.97889 1.87620 1.92611 1.91165 2.21225 2.18206 1.98269 1.98736 2.18495 2.09937 1.99882 1.85418 2.00625 1.92832 1.97051 1.92989 1.77552 1.92612 1.93077 1.93791 1.89083 1.89845 1.87833 1.94809 1.94494 1.86869 1.89974 1.90304 1.89823 1.93806 1.94719 1.86959 1.89722 1.90465 1.90650 1.93651 1.84869 1.93093 1.92419 1.90685 1.91618 1.93691 1.84328 1.94047 1.92331 1.90735 1.91179 -1.03696 -3.11855 0.99478 -1.12866 0.78037 3.01338 0.04293 -3.10922 -2.00785 1.12318 2.17229 -0.97987 0.96494 3.05727 -1.14159 3.07624 -1.11462 0.96971 -1.01175 1.08057 -3.11828 -3.07286 0.07876 -1.05760 2.09402 1.13512 -1.99644 -2.85241 -0.65978 1.33693 1.34343 -2.74713 -0.75042 -0.74043 1.45220 -2.83428 0.97767 -1.15043 3.05904 1.36957 -0.74981 -2.83545 -2.87976 1.18918 -0.78693 -1.04905 -3.13724 1.07037 -1.06530 1.06564 3.13407 -0.93402 -3.01812 1.19285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.003606 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.030946e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 7 9 7 8 14 15 10 11 8 12 8 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.7339 1.7317 1.7528 1.8849 1.7875 1.9469 1.5051 1.5061 1.4552 1.4597 1.4548 1.4753 1.473 1.4737 1.0261 1.1114 1.1036 1.104 1.1039 1.1084 1.1089 1.1025 1.1075 1.1094 1.103 1.1058 1.1008 1.1092 1.1052 1.1011 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 7 7 7 8 8 14 1 1 8 8 1 1 2 2 2 2 5 5 6 1 1 1 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 7 9 7 9 9 8 14 15 14 15 15 10 11 12 13 2 16 16 5 6 17 6 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 111.352 97.8934 113.8757 113.6359 103.3792 117.0817 102.4156 113.2775 113.3872 107.5035 110.367 109.5243 126.7687 125.0006 113.5979 113.8693 125.1988 120.2827 114.5158 106.2412 114.9528 110.4773 112.9014 110.5689 101.7342 110.3615 110.6236 111.0315 108.3382 108.7713 107.622 111.6149 111.4363 107.0707 108.8477 109.0325 108.7639 111.0409 111.5649 107.1198 108.702 109.1315 109.2347 110.9563 105.9223 110.6344 110.2458 109.2554 109.7865 110.9743 105.6102 111.1796 110.2022 109.2813 109.5397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 9 3 7 9 3 3 4 4 9 9 3 3 3 4 4 4 7 7 7 8 8 14 14 15 15 7 7 7 14 14 14 15 15 15 1 1 1 1 1 1 12 12 12 8 8 8 13 13 13 8 8 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 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 3 3 3 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 11 11 11 8 8 8 12 12 12 8 8 8 13 13 10 10 10 11 11 11 2 16 2 16 2 16 18 19 20 18 19 20 18 19 20 1 16 1 16 1 16 5 6 17 5 6 17 5 6 17 21 22 23 24 25 26 2 6 17 27 28 29 2 5 17 30 31 -59.4322 -178.6932 56.9743 -64.639 44.7535 172.6985 2.4287 -178.2042 -115.082 64.2852 124.4231 -56.2097 55.3411 175.2253 -65.3516 176.309 -63.8068 55.6162 -57.9251 61.9591 -178.6178 -176.0321 4.5685 -60.5668 120.0338 65.0554 -114.344 -163.4298 -37.7964 76.6097 76.9848 -157.3818 -42.9757 -42.4135 83.2199 -162.374 56.003 -65.927 175.2524 78.4247 -43.0045 -162.5025 -164.976 68.1493 -45.075 -60.0633 -179.7067 61.374 -61.0688 61.0338 179.542 -53.556 -172.9697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.2394999999999 AuxInfo=1/0/N:12,13,10,11,9,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(8,9)(10,11)/rA:32SiSiOOOONCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s2;s2s5s6;s1;s3;s4;s5;s6;s2;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902951 0.000000 1.675935 3.293014 0.000000 1.674504 3.484733 2.743347 0.000000 5.652191 2.780435 5.834999 6.190003 0.000000 5.038424 2.794008 5.857451 5.558862 2.363481 0.000000 1.710711 1.702451 2.743347 2.762309 4.207171 3.369163 0.000000 4.552999 1.917380 4.986567 5.254992 1.439811 1.437844 2.958871 0.000000 1.876188 4.487929 2.915364 2.935673 7.075604 6.058537 2.897177 5.800166 0.000000 2.676852 4.657785 1.420375 3.304882 7.179068 7.261046 4.079870 6.393728 3.403070 0.000000 2.684237 4.085487 4.075500 1.420287 6.576745 5.522729 3.284735 5.583817 3.442108 4.668226 0.000000 6.885109 4.093636 7.095003 7.511898 1.421500 2.833246 5.333863 2.382343 8.153168 8.457111 7.812094 0.000000 5.400389 3.185878 6.330398 5.487342 2.833622 1.422036 3.923875 2.384193 6.573717 7.666078 5.234100 3.419859 0.000000 3.266170 1.487324 2.846538 4.007580 3.156394 3.996944 2.625282 2.753663 4.915123 4.092845 4.976327 4.455977 4.483906 0.000000 3.401996 1.486860 3.944511 3.226917 3.266562 3.284786 2.626232 2.802317 5.120602 5.117012 3.595871 4.627783 2.990388 2.414365 0.000000 2.291125 2.285702 3.640872 2.997799 4.464453 3.076296 1.019009 3.129151 3.063488 4.892949 3.054988 5.475979 3.525697 3.499227 2.901847 0.000000 4.707430 2.471992 5.007727 5.709633 2.069451 2.054294 3.123962 1.096219 5.728355 6.410332 6.140725 2.602918 3.307663 2.986499 3.679995 3.381012 0.000000 2.483763 4.723182 3.118389 3.863466 7.115324 6.165485 3.153746 5.822103 1.094226 3.646085 4.455425 8.087574 6.894371 5.007317 5.619458 3.417339 5.544208 0.000000 2.486676 4.773298 3.849049 3.212560 7.249506 5.896160 3.104265 5.902540 1.094073 4.427888 3.247586 8.256620 6.338250 5.481415 5.297864 2.898029 5.886181 1.772187 0.000000 2.483141 5.327387 3.202618 3.160575 8.002399 7.082239 3.843378 6.781503 1.093902 3.216084 3.715784 9.136020 7.513237 5.612607 5.821115 4.053343 6.742041 1.772402 1.770899 0.000000 2.936723 4.956298 2.085310 2.960321 7.544878 7.597202 4.462453 6.811942 3.783161 1.095691 4.288694 8.890857 7.807428 4.512837 5.097702 5.178827 6.987804 4.285705 4.687369 3.447832 0.000000 2.973018 5.332351 2.083118 3.762797 7.891458 7.753274 4.450406 6.975462 3.034514 1.095241 4.986842 9.111366 8.247689 4.896188 5.903637 5.167505 6.883167 3.147439 4.096751 2.631530 1.797681 0.000000 3.594452 5.093555 2.044196 4.252275 7.373245 7.767170 4.780451 6.744841 4.386133 1.094318 5.652761 8.621620 8.223564 4.223498 5.609691 5.683814 6.702785 4.464615 5.438052 4.229270 1.771510 1.770814 0.000000 3.597988 4.820418 4.780704 2.043254 7.196764 6.272907 4.267371 6.345659 4.400182 5.191299 1.094477 8.461710 5.780850 5.633708 4.046024 4.072354 7.003212 5.447481 4.234358 4.498805 4.601647 5.578625 6.129919 0.000000 2.982894 3.591816 4.446517 2.087341 5.829668 4.601608 2.963774 4.840549 3.876471 5.295054 1.095164 6.993673 4.212469 4.731138 3.029275 2.515018 5.483081 4.764949 3.553902 4.396967 5.044498 5.678572 6.220945 1.769333 0.000000 2.954524 4.804119 4.456920 2.084990 7.320431 6.034953 3.672528 6.197104 3.052646 4.936209 1.095479 8.489409 5.869341 5.709519 4.535534 3.314708 6.629848 4.102677 2.623231 3.223155 4.624567 5.016534 5.995630 1.770052 1.797086 0.000000 7.218537 4.500927 7.655673 7.748933 2.083182 2.553654 5.590042 2.699491 8.393349 9.048273 7.852827 1.093569 2.973724 5.152459 4.887372 5.531574 3.035469 8.379388 8.354586 9.407963 9.433975 9.662338 9.319507 8.486887 6.937106 8.485141 0.000000 7.679301 4.818872 7.750963 8.220956 2.045801 3.832264 6.213346 3.312619 9.055445 9.060674 8.570319 1.093499 4.185264 4.979024 5.191649 6.420969 3.580277 9.009456 9.212792 10.001940 9.458665 9.787948 9.132167 9.140387 7.770990 9.320542 1.772014 0.000000 6.988102 4.385376 7.110491 7.835798 2.076085 3.199386 5.428945 2.634253 8.101070 8.469356 8.218000 1.094259 4.123353 4.608627 5.209430 5.624947 2.374842 7.889195 8.243462 9.104967 9.025477 9.040055 8.588997 8.963680 7.452110 8.808306 1.793824 1.775252 0.000000 5.923378 3.405601 6.645038 5.919994 2.443641 2.106517 4.524225 2.583063 7.292442 7.954256 5.789996 3.034485 1.094026 4.472432 3.002549 4.315698 3.603775 7.622150 7.166860 8.191403 8.055449 8.647446 8.406735 6.218197 4.820773 6.554735 2.678144 3.560759 3.947681 0.000000 6.246163 4.232610 7.299330 6.286362 3.686728 2.036100 4.768672 3.288374 7.243325 8.629297 5.837557 3.943003 1.094521 5.558005 4.019361 4.205243 4.069829 7.563205 6.868259 8.195703 8.758392 9.153250 9.234821 6.349050 4.761457 6.368360 3.218065 4.682645 4.620417 1.764503 0.000000 4.721803 2.937638 5.800806 4.585007 3.491336 2.084671 3.446808 2.834264 5.907034 7.063179 4.206949 4.337910 1.093313 4.344702 2.449935 2.964251 3.771349 6.372939 5.634802 6.776698 7.097410 7.632372 7.711871 4.710369 3.166339 4.869701 4.020540 5.087938 5.004170 1.799696 1.755120 0.000000 1.0938233 0.2873396 0.2573052 -18.75123 -13.96607 -9.97002 -9.94591 -9.93411 -9.92965 -9.92560 -9.87497 -5.12557 -5.06738 -3.53721 -3.53616 -3.53413 -3.47833 -3.47695 -3.47661 -0.98122 -0.94098 -0.92275 -0.92245 -0.78829 -0.66544 -0.64333 -0.62818 -0.62288 -0.61614 -0.55197 -0.48948 -0.48610 -0.45272 -0.44857 -0.44496 -0.42609 -0.41437 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-0.45631 0.49041 -0.33087 0.52684 0.94768 -0.65959 0.15170 -1.24507 1.28520 -0.18551 0.27562 -0.05814 0.83798 0.08361 -0.79389 0.11713 -0.02224 0.08571 -0.29680 0.09610 -0.18548 -0.08224 -0.04880 -0.04772 0.02905 0.05538 -0.11851 -0.03774 -0.03384 0.02810 -0.15940 -0.12393 0.00441 0.03026 0.00432 0.01705 -0.02236 -0.00465 0.01087 -0.01963 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74950 1.22063 0.89562 1.08569 0.81133 0.10695 1.97661 1.97312 1.97549 0.01026 0.01196 0.01053 0.43728 0.39237 0.43328 0.12212 0.06586 0.16123 0.74953 1.22058 0.89538 1.08577 0.79974 0.51983 1.97512 1.97900 1.97649 0.01021 0.00713 0.00972 0.43489 0.50847 0.45079 0.08510 0.33361 0.12365 1.13216 0.85973 0.91717 0.93156 1.06329 1.14615 1.28017 0.32327 0.40562 0.51056 1.13215 0.85975 0.91357 0.92836 1.28582 0.98953 1.21932 0.51949 0.22261 0.47673 1.13231 0.85945 0.93948 0.89167 0.97476 1.29788 1.16980 0.14636 0.45574 0.38835 1.13232 0.85946 0.94190 0.88297 1.31548 0.99100 1.13642 0.48030 0.15280 0.34453 1.15920 0.83118 0.79534 0.95031 1.03049 1.01176 1.09813 0.35981 0.42482 0.49213 1.17449 0.81410 0.73756 0.70398 0.87937 0.75954 0.88738 0.13305 0.09673 0.19224 1.17408 0.81441 0.70325 0.82066 0.93152 0.91911 0.94075 0.24875 0.25480 0.28114 1.17429 0.81442 0.74614 0.65718 0.74511 0.96089 0.95508 0.07422 0.21185 0.17034 1.17429 0.81439 0.74569 0.65590 0.95922 0.72337 0.97686 0.17873 0.05785 0.23321 1.17429 0.81431 0.75009 0.64742 0.76436 0.97055 0.93232 0.08486 0.19656 0.18190 1.17426 0.81435 0.74606 0.66082 0.96450 0.85763 0.85199 0.20151 0.14073 0.13633 0.49904 0.53869 0.50405 0.56731 0.49048 0.16658 0.51925 0.23086 0.50328 0.22343 0.50699 0.25514 0.50682 0.24868 0.51757 0.25217 0.52001 0.27029 0.51790 0.24466 0.51724 0.23717 0.51958 0.27901 0.51961 0.26659 0.51834 0.25303 0.51773 0.25042 0.51897 0.27694 0.51398 0.24108 0.51781 0.25030 0.52210 0.26811 -0.8842 2.6198 0.8728 2.8995 -80.4618 -88.4994 -101.2215 -0.3923 -2.6840 -2.1102 9.5991 1.5615 -11.1606 -0.3923 -2.6840 -2.1102 46.6739 22.6804 4.4588 4.4962 -20.2427 2.5202 6.5186 -1.9310 -1.6022 -14.1126 -3889.4363 -964.0069 -489.4282 34.1001 21.2078 10.1749 -7.2159 41.4359 -8.9826 -790.3389 -833.2868 -237.7321 -16.3100 35.2857 -1.3203 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 0 206.2394999999999 AuxInfo=1/0/N:12,13,10,11,9,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(8,9)(10,11)/rA:32SiSiOOOONCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s2;s2s5s6;s1;s3;s4;s5;s6;s2;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.143164 0.000000 1.733876 3.032906 0.000000 1.731720 4.325227 2.862105 0.000000 5.774463 2.737025 5.738242 6.753227 0.000000 4.853945 2.894771 5.547510 5.538828 2.440082 0.000000 1.752823 1.787485 2.629345 2.916361 4.143636 3.140775 0.000000 4.630972 1.946902 4.917029 5.668235 1.454832 1.472971 2.912381 0.000000 1.884876 4.580412 3.033920 2.839400 7.098861 6.003577 3.103768 5.816446 0.000000 2.853899 4.401587 1.455235 3.537822 7.040369 6.989913 4.064245 6.322399 3.671796 0.000000 2.833610 4.518924 3.553192 1.459692 6.636344 5.485127 3.461997 5.749421 4.262937 4.203940 0.000000 7.056797 4.112260 7.135039 8.044371 1.475297 3.026628 5.357607 2.451824 8.229791 8.455514 7.941390 0.000000 5.047265 3.314555 5.683612 5.323126 2.967902 1.473698 3.533185 2.469453 6.473859 7.048340 4.887244 3.705331 0.000000 3.677866 1.505082 3.091507 5.167274 3.314291 4.063150 2.754399 2.796127 4.753358 4.236698 5.600202 4.536262 4.719345 0.000000 3.717936 1.506108 3.229854 4.469373 3.052074 3.591003 2.756941 2.846018 5.452742 4.372622 4.232344 4.524224 3.400972 2.459431 0.000000 2.437029 2.402091 3.615058 3.297046 4.181739 2.611441 1.026079 2.806149 3.425505 5.023740 3.792853 5.206228 3.142767 3.458349 3.427638 0.000000 4.937382 2.557270 5.309906 6.155591 2.118474 2.017612 3.269278 1.111414 5.797251 6.706576 6.454386 2.618625 3.346908 2.955105 3.749507 3.049386 0.000000 2.493627 4.556400 3.247042 3.809755 6.981397 6.111589 3.346154 5.728027 1.103584 3.881868 5.176396 8.041975 6.789027 4.411010 5.605508 3.698628 5.537860 0.000000 2.497515 5.037629 3.962381 3.085759 7.351759 5.922384 3.379746 5.976085 1.104030 4.705139 4.461607 8.374442 6.420330 5.394288 5.987296 3.369969 5.896742 1.789820 0.000000 2.502946 5.435916 3.333183 3.021770 8.050416 7.017388 4.024012 6.817830 1.103880 3.531352 4.465325 9.237500 7.376143 5.544644 6.137171 4.424954 6.851397 1.794569 1.781947 0.000000 3.131870 5.024939 2.129462 3.229716 7.647884 7.417964 4.510266 6.920017 4.002662 1.108404 3.727226 9.091614 7.288048 5.114349 4.802577 5.404514 7.402959 4.465232 4.932995 3.682228 0.000000 3.197761 5.030731 2.127674 4.018617 7.697188 7.576735 4.542031 6.886003 3.407528 1.108936 4.944587 9.055796 7.793073 4.668837 5.250177 5.439326 7.113631 3.452178 4.493255 3.084754 1.803458 0.000000 3.727164 4.551226 2.067661 4.464559 6.999953 7.318546 4.633999 6.491027 4.664195 1.102521 4.916045 8.419804 7.352606 4.191833 4.319388 5.645446 6.915944 4.735677 5.710288 4.587707 1.800316 1.797736 0.000000 3.258543 4.722537 3.423009 2.125552 6.872819 6.082796 3.991418 6.155207 4.785569 3.795075 1.107463 8.253504 5.418916 5.672958 4.149730 4.523474 6.929009 5.628365 5.186797 4.857323 3.172770 4.666951 4.351491 0.000000 3.019917 3.914741 3.771424 2.133481 5.736620 4.528107 3.032526 4.901905 4.624864 4.698898 1.109353 6.991986 3.811070 5.186919 3.592246 3.235019 5.686609 5.427569 4.750674 5.056787 4.419705 5.502853 5.296273 1.801390 0.000000 3.700124 5.535689 4.573441 2.072464 7.523281 6.158865 4.365560 6.610480 4.841191 5.104936 1.102967 8.764239 5.469032 6.661522 5.263951 4.522647 7.300315 5.848955 4.858930 4.934635 4.495677 5.764201 5.865782 1.801019 1.803714 0.000000 7.293608 4.578822 7.597748 8.123457 2.136847 2.729202 5.551076 2.736362 8.446242 8.975108 7.952959 1.105760 3.321777 5.251029 4.993632 5.214120 2.927634 8.349826 8.457114 9.477752 9.530053 9.590633 9.041415 8.370851 6.942742 8.671478 0.000000 7.840854 4.780175 7.741640 8.794413 2.068638 3.977801 6.194146 3.359820 9.111946 8.986997 8.585652 1.100787 4.397699 5.107812 4.923227 6.140497 3.634577 8.923677 9.325582 10.083881 9.616504 9.642153 8.832087 8.790268 7.628430 9.425626 1.810211 0.000000 7.239576 4.384833 7.330634 8.396544 2.135427 3.473090 5.563680 2.743045 8.203227 8.643821 8.474225 1.109162 4.460616 4.522774 5.072202 5.394530 2.444346 7.879141 8.339177 9.236791 9.375157 9.125792 8.622350 8.825289 7.587786 9.323195 1.806066 1.807926 0.000000 5.778082 3.613792 6.143393 6.086883 2.612314 2.135258 4.270006 2.702930 7.318557 7.452016 5.520248 3.278827 1.105221 4.912700 3.381095 4.054588 3.679828 7.583443 7.367822 8.197767 7.710882 8.270314 7.604781 5.877125 4.435257 6.146355 2.955624 3.732822 4.223344 0.000000 5.667851 4.324812 6.516103 5.732555 3.899340 2.063342 4.247330 3.372288 6.963726 7.872911 5.244131 4.366358 1.101057 5.733009 4.454861 3.660771 4.077469 7.354564 6.748503 7.859265 8.032050 8.590386 8.262275 5.899307 4.171307 5.628419 3.733745 5.066797 5.094497 1.809510 0.000000 4.217051 2.945805 4.846631 4.327641 3.468763 2.140912 2.920661 2.820884 5.780383 6.154983 3.802303 4.497128 1.109272 4.444845 2.839609 2.712551 3.758632 6.211966 5.800920 6.595228 6.299534 6.944383 6.505594 4.310057 2.723443 4.428613 4.293114 5.153895 5.213102 1.806007 1.805495 0.000000 1.0054147 0.2831152 0.2603306 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= 179 179 179 179 179 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 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 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= 7750 NPrTT= 36913 LenC2= 6951 LenP2D= 21221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.13D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1173.21712470695 -1173.30077791643 -0.083653209485 -1173.57388078606 -0.273102869623 -1173.58748885244 -0.013608066380 -1173.59445523827 -0.006966385836 -1173.59468555449 -0.000230316220 -1173.59472001744 -0.000034462944 -1173.59472130675 -0.000001289313 -1173.59456097459 0.000160332160 -1173.59456124205 -0.000000267463 -1173.59456121712 0.000000024936 -1173.59456129609 -0.000000078967 -1173.59456129749 -0.000000001401 -1173.59456129768 -0.000000000195 -1173.59456129768 0.000000000005 -1173.59456130 15 1.170157150483e+03 -5.049320843171e+03 1.567062356104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.47886895e-01 1.03071215e+00 3.43404651e-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 14 8 8 8 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 1 1 -0.018336465 -0.009096545 0.043700083 0.038849685 -0.031236115 -0.034219042 0.017516865 -0.005943201 -0.004283437 -0.013479206 -0.003479903 -0.025050108 -0.021379018 -0.003328406 -0.023196191 0.004353829 -0.003087982 0.029806779 -0.001425361 0.017111258 0.012912066 -0.007314256 -0.006493887 -0.006471016 -0.004335372 0.002198854 -0.004711810 -0.012878881 -0.013732035 -0.009314435 -0.004153890 0.014410293 -0.009310391 0.019844486 -0.004271860 0.002579328 0.007323546 0.023515661 -0.007566532 -0.002330605 -0.003389942 -0.000427337 0.001751869 0.004888737 -0.008507464 0.004380509 0.003836225 0.016508382 0.001778475 0.001408725 0.013301491 0.002477426 -0.004009261 0.003149969 0.000418756 0.006445479 0.004309699 -0.008113494 0.001162257 0.000983869 -0.005342934 0.004313605 -0.005083137 -0.007801014 0.001108266 0.005757543 0.000335676 -0.005696744 -0.001404746 -0.001145316 0.003044504 -0.004683279 0.009626561 0.003952480 0.002870374 -0.002971493 0.005900172 0.007753960 0.004306615 0.006495615 0.005693095 0.001214833 -0.003159813 -0.005610581 0.001897401 -0.004300834 0.010416043 0.000172453 -0.004935320 -0.006997931 0.003646148 0.003800483 0.004424644 -0.008887826 0.002569235 -0.007329887 0.043700083 0.011778175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1173.64147421414 -1173.64149134968 -0.000017135541 -1173.64148953506 0.000001814620 -1173.64149185286 -0.000002317802 -1173.64149189409 -0.000000041223 -1173.64149189621 -0.000000002126 -1173.64149189634 -0.000000000126 -1173.64149189638 -0.000000000043 -1173.64149190 8 1.168818001561e+03 -5.003116568046e+03 1.545150142149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.505385 -65.450751 -18.770559 -18.768272 -18.747619 -18.744253 -13.964356 -9.974042 -9.938438 -9.934684 -9.933748 -9.931895 -9.877717 -5.120876 -5.072597 -3.533178 -3.531775 -3.529608 -3.483932 -3.482501 -3.482157 -0.957300 -0.907227 -0.905411 -0.890455 -0.748620 -0.655876 -0.637275 -0.620334 -0.612909 -0.604806 -0.548516 -0.479815 -0.472565 -0.444549 -0.434101 -0.428104 -0.410167 -0.397352 -0.390953 -0.384655 -0.380647 -0.379384 -0.375978 -0.366617 -0.361137 -0.355621 -0.353553 -0.339333 -0.318877 -0.308181 -0.301079 -0.298993 -0.265749 -0.243235 -0.240413 -0.225393 -0.220633 -0.218568 -0.209140 -0.203630 0.005472 0.032771 0.041885 0.046248 0.063775 0.065948 0.078669 0.083566 0.094289 0.101804 0.106599 0.113557 0.125275 0.130912 0.136734 0.140028 0.144892 0.151982 0.158104 0.163468 0.165774 0.168161 0.174468 0.176496 0.181622 0.184521 0.190447 0.200582 0.212342 0.216633 0.218605 0.233051 0.236294 0.256416 0.266235 0.271910 0.276112 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0.24578 -0.23491 -0.35275 -0.07543 -0.53197 -0.01114 0.11861 -0.01834 0.17517 -0.45789 0.10696 -0.31232 0.21028 0.49039 2.51283 0.61557 -0.21710 0.16472 0.15332 0.15916 0.14685 -0.10418 0.01500 0.11034 -0.00412 -0.02581 -0.02702 -0.18154 -0.04229 0.01063 -0.10266 0.10338 -0.17189 0.01197 0.01396 -0.00991 0.02503 0.00003 -0.01466 -0.00886 -0.03038 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74951 1.22063 0.89570 1.08634 0.81602 0.11025 1.97485 1.97036 1.97522 0.01130 0.01352 0.01041 0.41718 0.35961 0.43429 0.10363 0.10873 0.13672 0.74954 1.22058 0.89561 1.08600 0.80817 0.49066 1.97234 1.97650 1.97694 0.01196 0.00925 0.00901 0.40065 0.46362 0.46878 0.08840 0.22902 0.22477 1.13222 0.85974 0.91556 0.93927 1.06746 1.18748 1.20296 0.37439 0.46396 0.47323 1.13227 0.85967 0.92166 0.93329 1.22699 1.12568 1.09433 0.50851 0.40467 0.37251 1.13243 0.85935 0.94650 0.90500 0.96003 1.28679 1.15550 0.17609 0.46597 0.38691 1.13244 0.85934 0.94951 0.89529 1.31814 0.96696 1.11132 0.49752 0.17974 0.35530 1.15922 0.83142 0.78429 0.92956 0.98625 1.05191 1.06460 0.41340 0.50758 0.52077 1.17459 0.81411 0.73925 0.70765 0.88799 0.71952 0.87827 0.17838 0.09174 0.18075 1.17412 0.81445 0.70456 0.82929 0.92314 0.91964 0.92871 0.25030 0.23353 0.28012 1.17437 0.81446 0.74642 0.65932 0.76266 0.93385 0.92577 0.09372 0.18236 0.18332 1.17437 0.81440 0.74659 0.65963 0.93235 0.89744 0.79170 0.18074 0.17114 0.10686 1.17438 0.81430 0.74925 0.66705 0.72420 0.96216 0.93947 0.07908 0.19841 0.19688 1.17436 0.81435 0.74596 0.67916 0.95929 0.85684 0.81611 0.20264 0.14903 0.12409 0.49507 0.58096 0.49513 0.57736 0.48073 0.15497 0.51490 0.25088 0.50124 0.25280 0.50126 0.24372 0.50124 0.24630 0.51341 0.27210 0.51391 0.27564 0.51414 0.25391 0.51408 0.27057 0.51237 0.27874 0.51430 0.26014 0.51180 0.25756 0.51381 0.25382 0.51231 0.27983 0.51086 0.25216 0.51397 0.25709 0.51357 0.26368 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 Si O O O 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 H H 1.605724 0.918189 -0.616255 -0.579575 -0.274578 -0.265570 -1.248996 -0.372250 -1.057876 -0.476251 -0.475221 -0.505171 -0.521833 -0.076031 -0.072490 0.364303 0.234219 0.245957 0.255020 0.252459 0.214494 0.210452 0.231943 0.215343 0.208893 0.225557 0.230642 0.232367 0.207866 0.236979 0.228942 0.222749 0.00000 1.12020924e-01 1.26157346e-01 -3.28268613e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2847 0.3207 -0.0834 0.4369 -83.5128 -93.4079 -93.7175 3.6898 2.2459 -5.2872 6.6999 -3.1952 -3.5047 3.6898 2.2459 -5.2872 74.8760 -3.6667 -21.7849 21.4618 -45.6524 -21.0639 -0.5652 -4.0910 -16.8540 -6.5802 -3815.3653 -991.2379 -628.5550 179.0126 106.3592 172.7848 -18.6514 97.0884 4.7839 -848.4581 -795.6465 -260.7223 -35.3073 56.9026 38.5255 0 -1173.6414919 7.536E-9 1.574E-5 4.9812448,-2.3755509,-2.6056939,2.7433056,1.6698005,-3.9309067 C01 [X(C6H19N1O4Si2)] 0.1120209 0.1261573 -0.0328269 @ -0.000042554 -0.000023539 -0.000012420 -0.000027632 -0.000020727 -0.000037980 0.000029173 -0.000009309 -0.000030477 -0.000000067 -0.000012022 0.000017223 0.000023940 -0.000009929 -0.000016394 0.000004547 0.000027326 -0.000025044 0.000040358 0.000020337 -0.000001182 -0.000010440 -0.000014246 0.000022220 0.000010921 0.000027747 0.000006439 0.000015849 0.000049961 -0.000007477 0.000009996 0.000008445 0.000005742 -0.000026096 -0.000002942 -0.000016542 0.000000247 -0.000029962 0.000050603 0.000002925 0.000000409 -0.000000956 0.000006731 0.000009040 0.000006470 -0.000011848 -0.000020293 0.000018580 -0.000005664 -0.000004799 0.000003693 -0.000007765 -0.000004704 -0.000009605 -0.000002444 -0.000010307 0.000009920 -0.000002008 0.000012780 -0.000004560 -0.000000598 0.000004067 0.000005337 -0.000014438 -0.000003952 -0.000002377 -0.000001967 -0.000001348 0.000005953 0.000001682 0.000013301 -0.000003610 0.000001226 0.000004197 0.000003478 -0.000000486 0.000006633 0.000006735 0.000001085 -0.000008205 0.000002664 -0.000002254 -0.000007400 -0.000001685 0.000000738 -0.000005562 0.000006028 0.000009101 0.000002957 -0.000003948 0.000004558 -0.000002553 -0.000000435 -0.000006813 0.000004597 0.000003606 206.2394999999999 AuxInfo=1/0/N:12,13,10,11,9,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(8,9)(10,11)/rA:32SiSiOOOONCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s2;s2s5s6;s1;s3;s4;s5;s6;s2;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000167696 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C6H19NO4Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.2394999999999 0 1 AuxInfo=1/0/N:12,13,10,11,9,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(8,9)(10,11)/rA:32SiSiOOOONCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s2;s2s5s6;s1;s3;s4;s5;s6;s2;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6601.inp" -scrdir="/scratch/" chk=000167696-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 000167696 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 28 16 16 16 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 1 1 27.9769284 27.9769284 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 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| 0.000238 0.000058 0.081036 0.030534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.643260e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.5069435608 184 412 184 61 61 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 0 206.2394999999999 AuxInfo=1/0/N:12,13,10,11,9,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(8,9)(10,11)/rA:32SiSiOOOONCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s2;s2s5s6;s1;s3;s4;s5;s6;s2;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.143164 0.000000 1.733876 3.032906 0.000000 1.731720 4.325227 2.862105 0.000000 5.774463 2.737025 5.738241 6.753227 0.000000 4.853945 2.894770 5.547509 5.538828 2.440082 0.000000 1.752823 1.787486 2.629344 2.916362 4.143636 3.140775 0.000000 4.630973 1.946902 4.917029 5.668236 1.454832 1.472971 2.912381 0.000000 1.884876 4.580412 3.033919 2.839400 7.098861 6.003577 3.103768 5.816446 0.000000 2.853899 4.401588 1.455236 3.537823 7.040369 6.989913 4.064245 6.322399 3.671795 0.000000 2.833609 4.518925 3.553192 1.459692 6.636344 5.485127 3.461997 5.749421 4.262937 4.203940 0.000000 7.056797 4.112260 7.135038 8.044371 1.475297 3.026629 5.357607 2.451824 8.229791 8.455514 7.941390 0.000000 5.047265 3.314555 5.683612 5.323126 2.967902 1.473697 3.533186 2.469453 6.473859 7.048340 4.887245 3.705331 0.000000 3.677867 1.505082 3.091507 5.167275 3.314291 4.063149 2.754399 2.796126 4.753358 4.236698 5.600203 4.536262 4.719345 0.000000 3.717936 1.506108 3.229854 4.469373 3.052074 3.591003 2.756941 2.846018 5.452742 4.372622 4.232343 4.524224 3.400972 2.459431 0.000000 2.437029 2.402091 3.615058 3.297046 4.181739 2.611440 1.026080 2.806149 3.425505 5.023740 3.792853 5.206228 3.142766 3.458350 3.427638 0.000000 4.937382 2.557270 5.309905 6.155591 2.118474 2.017612 3.269278 1.111414 5.797251 6.706576 6.454385 2.618625 3.346908 2.955105 3.749507 3.049386 0.000000 2.493628 4.556400 3.247042 3.809755 6.981397 6.111588 3.346153 5.728027 1.103584 3.881868 5.176395 8.041975 6.789026 4.411010 5.605508 3.698629 5.537860 0.000000 2.497515 5.037629 3.962381 3.085759 7.351758 5.922384 3.379745 5.976084 1.104031 4.705139 4.461607 8.374442 6.420330 5.394289 5.987295 3.369969 5.896742 1.789819 0.000000 2.502946 5.435916 3.333183 3.021770 8.050416 7.017387 4.024012 6.817830 1.103880 3.531352 4.465325 9.237500 7.376143 5.544644 6.137170 4.424954 6.851397 1.794569 1.781947 0.000000 3.131869 5.024938 2.129462 3.229716 7.647883 7.417963 4.510266 6.920017 4.002661 1.108404 3.727225 9.091613 7.288048 5.114349 4.802576 5.404513 7.402958 4.465232 4.932995 3.682228 0.000000 3.197761 5.030730 2.127674 4.018617 7.697188 7.576734 4.542031 6.886003 3.407527 1.108936 4.944587 9.055796 7.793073 4.668837 5.250177 5.439326 7.113631 3.452178 4.493254 3.084754 1.803459 0.000000 3.727163 4.551225 2.067661 4.464559 6.999953 7.318545 4.633999 6.491026 4.664194 1.102521 4.916045 8.419804 7.352606 4.191833 4.319387 5.645446 6.915944 4.735677 5.710287 4.587707 1.800316 1.797737 0.000000 3.258542 4.722537 3.423010 2.125552 6.872818 6.082795 3.991418 6.155207 4.785569 3.795075 1.107463 8.253504 5.418916 5.672959 4.149729 4.523473 6.929009 5.628365 5.186797 4.857323 3.172769 4.666951 4.351492 0.000000 3.019917 3.914742 3.771425 2.133481 5.736620 4.528107 3.032527 4.901905 4.624865 4.698899 1.109353 6.991986 3.811071 5.186920 3.592246 3.235019 5.686609 5.427569 4.750675 5.056788 4.419705 5.502853 5.296273 1.801390 0.000000 3.700124 5.535690 4.573441 2.072464 7.523281 6.158865 4.365560 6.610480 4.841191 5.104937 1.102967 8.764239 5.469032 6.661523 5.263951 4.522647 7.300315 5.848955 4.858930 4.934635 4.495676 5.764201 5.865782 1.801020 1.803715 0.000000 7.293608 4.578822 7.597748 8.123457 2.136846 2.729202 5.551076 2.736362 8.446242 8.975108 7.952959 1.105760 3.321777 5.251028 4.993633 5.214120 2.927634 8.349825 8.457114 9.477752 9.530052 9.590633 9.041414 8.370851 6.942743 8.671478 0.000000 7.840854 4.780175 7.741639 8.794412 2.068638 3.977801 6.194146 3.359820 9.111946 8.986997 8.585652 1.100787 4.397699 5.107812 4.923227 6.140496 3.634577 8.923676 9.325582 10.083880 9.616503 9.642152 8.832086 8.790268 7.628430 9.425626 1.810210 0.000000 7.239576 4.384833 7.330633 8.396544 2.135427 3.473090 5.563680 2.743045 8.203227 8.643821 8.474225 1.109163 4.460616 4.522773 5.072203 5.394530 2.444346 7.879140 8.339176 9.236790 9.375156 9.125792 8.622349 8.825289 7.587786 9.323195 1.806067 1.807927 0.000000 5.778082 3.613793 6.143393 6.086883 2.612314 2.135258 4.270006 2.702930 7.318557 7.452016 5.520248 3.278827 1.105222 4.912700 3.381095 4.054588 3.679827 7.583442 7.367821 8.197767 7.710881 8.270314 7.604780 5.877125 4.435257 6.146355 2.955624 3.732822 4.223344 0.000000 5.667852 4.324813 6.516104 5.732555 3.899340 2.063343 4.247331 3.372288 6.963727 7.872912 5.244131 4.366358 1.101058 5.733010 4.454861 3.660771 4.077469 7.354565 6.748504 7.859265 8.032050 8.590387 8.262275 5.899308 4.171307 5.628419 3.733745 5.066797 5.094498 1.809510 0.000000 4.217051 2.945805 4.846631 4.327641 3.468763 2.140911 2.920661 2.820884 5.780383 6.154983 3.802303 4.497128 1.109272 4.444845 2.839609 2.712550 3.758631 6.211965 5.800919 6.595228 6.299534 6.944383 6.505593 4.310057 2.723443 4.428613 4.293114 5.153895 5.213102 1.806007 1.805496 0.000000 C6H19NO4Si2 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 0 206.2394999999999 AuxInfo=1/0/N:12,13,10,11,9,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(8,9)(10,11)/rA:32SiSiOOOONCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s2;s2s5s6;s1;s3;s4;s5;s6;s2;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0054147 0.2831152 0.2603306 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= 7750 NPrTT= 36913 LenC2= 6951 LenP2D= 21221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.13D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1173.29186845758 -1173.35721948559 -0.065351028005 -1173.61784668751 -0.260627201922 -1173.63198153675 -0.014134849241 -1173.64111579462 -0.009134257876 -1173.64142766794 -0.000311873320 -1173.64147788117 -0.000050213226 -1173.64148023408 -0.000002352909 -1173.64145150672 0.000028727359 -1173.64145171809 -0.000000211364 -1173.64145176688 -0.000000048798 -1173.64145184050 -0.000000073620 -1173.64145184469 -0.000000004185 -1173.64145184500 -0.000000000310 -1173.64145184501 -0.000000000013 -1173.64145184504 -0.000000000031 -1173.64145185 16 1.168818325826e+03 -5.003117313751e+03 1.545150592519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023853. 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= 17020 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= 7.58D-15 1.01D-09 XBig12= 1.29D+02 2.47D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.58D-15 1.01D-09 XBig12= 1.17D+01 5.02D-01. 96 vectors produced by pass 2 Test12= 7.58D-15 1.01D-09 XBig12= 3.59D-02 1.88D-02. 96 vectors produced by pass 3 Test12= 7.58D-15 1.01D-09 XBig12= 7.11D-06 2.10D-04. 47 vectors produced by pass 4 Test12= 7.58D-15 1.01D-09 XBig12= 2.99D-10 1.70D-06. 4 vectors produced by pass 5 Test12= 7.58D-15 1.01D-09 XBig12= 2.05D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 435 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.855 -0.828 126.889 -2.616 -1.027 115.526 203.661 -3.997 198.173 -2.890 5.318 189.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1451.900S Sat Sep 9 12:49:07 2017 -65.50537 -65.45075 -18.77056 -18.76827 -18.74759 -18.74424 -13.96434 -9.97404 -9.93842 -9.93468 -9.93374 -9.93189 -9.87773 -5.12087 -5.07260 -3.53317 -3.53177 -3.52960 -3.48393 -3.48250 -3.48216 -0.95730 -0.90721 -0.90541 -0.89044 -0.74861 -0.65588 -0.63728 -0.62033 -0.61290 -0.60480 -0.54852 -0.47981 -0.47256 -0.44455 -0.43410 -0.42810 -0.41016 -0.39735 -0.39094 -0.38466 -0.38064 -0.37938 -0.37598 -0.36661 -0.36114 -0.35563 -0.35356 -0.33933 -0.31888 -0.30818 -0.30108 -0.29900 -0.26574 -0.24323 -0.24041 -0.22538 -0.22063 -0.21855 -0.20914 -0.20362 0.00546 0.03279 0.04190 0.04625 0.06377 0.06595 0.07869 0.08357 0.09429 0.10181 0.10659 0.11357 0.12529 0.13095 0.13674 0.14003 0.14490 0.15198 0.15810 0.16348 0.16579 0.16818 0.17450 0.17650 0.18162 0.18452 0.19046 0.20058 0.21236 0.21664 0.21860 0.23305 0.23630 0.25642 0.26624 0.27191 0.27613 0.28258 0.28444 0.29664 0.30484 0.31445 0.32259 0.33205 0.33752 0.35681 0.36128 0.39421 0.39676 0.40456 0.42886 0.43667 0.47428 0.49135 0.49764 0.52013 0.55053 0.60793 0.62925 0.66716 0.70160 0.72210 0.75483 0.76714 0.77431 0.81695 0.83099 0.84213 0.85272 0.86268 0.86601 0.88363 0.89558 0.91969 0.95705 0.97081 0.97608 0.98999 1.00206 1.02286 1.02887 1.04129 1.05355 1.05912 1.06948 1.07794 1.08357 1.09654 1.10792 1.12059 1.13548 1.14505 1.15857 1.18909 1.19923 1.22943 1.25868 1.28733 1.54791 1.64585 1.67619 1.69336 4.88728 4.91784 4.95799 4.97093 4.99410 5.07616 5.53033 5.57420 22.46570 22.49671 22.51618 22.52998 22.56877 22.59736 31.47401 41.48166 41.50695 41.52706 41.53919 142.86113 142.90506 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 Si O O O 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 H H 1.606129 0.917642 -0.616384 -0.579635 -0.274623 -0.265600 -1.248997 -0.372043 -1.058025 -0.476110 -0.475168 -0.505167 -0.521806 -0.075956 -0.072360 0.364296 0.234228 0.245991 0.255061 0.252516 0.214437 0.210398 0.231928 0.215313 0.208861 0.225568 0.230636 0.232369 0.207873 0.236955 0.228940 0.222735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si Si O O O O N C C C C C C 1.606129 0.769326 -0.616384 -0.579635 -0.274623 -0.265600 -0.884701 -0.137816 -0.304456 0.180654 0.174573 0.165710 0.166823 0.00000 1.01604030e-01 1.36357393e-01 -2.52966259e-02 1.54855043e+02 -8.27729575e-01 1.26888622e+02 -2.61590694e+00 -1.02705268e+00 1.15525856e+02 -12.1193 -2.6159 0.0017 0.0018 0.0019 4.9649 28.6151 32.3003 45.4084 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 26.6024 31.0600 45.3604 48.6046 69.4771 77.4215 86.2311 100.9336 103.4471 105.9046 114.7286 134.1448 146.8611 148.6826 160.3056 175.9848 205.0478 220.3997 227.4522 236.2483 288.4109 319.7706 354.7125 380.2709 413.9070 498.2374 561.1975 573.3227 593.9923 672.2798 681.8562 708.9993 760.2004 770.6993 800.1138 834.6909 872.7288 874.0804 882.6593 929.0749 953.8764 980.2577 1036.8932 1045.0649 1066.0242 1105.2196 1112.5335 1121.0083 1122.2919 1133.9754 1144.2752 1148.0791 1148.6860 1230.5842 1259.5598 1319.6547 1323.7410 1418.5705 1425.6924 1438.3569 1439.3683 1443.6942 1450.8114 1454.8890 1456.3303 1470.4137 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