Gaussian 09 GINC-KIMIK2028 CBGUSER 000140128 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.1384 0 1 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2,3)/rA:19SiOCCCCCHHHHHHHHHHHH/rB:;s1s2;s2s3;s1;s1;s1;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27253.inp" -scrdir="/scratch/" chk=000140128.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 000140128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 3 5 6 7 3 4 4 8 9 10 11 12 13 14 15 16 17 18 19 1.9376 1.8575 1.8574 1.8576 1.3989 1.4335 1.462 1.0805 1.0834 1.0826 1.0941 1.0944 1.0942 1.0943 1.0943 1.0943 1.0943 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 1 1 1 2 4 2 2 3 3 9 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 7 6 7 7 2 4 8 8 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 107.2698 107.2791 107.2552 111.5825 111.5797 111.5827 112.8697 116.5528 115.8329 120.2231 119.6938 117.1657 117.276 118.3148 121.3902 113.6733 111.2365 111.0324 110.8919 107.8998 107.7826 107.8479 110.7711 111.1963 111.3181 107.7242 107.6987 107.974 110.9536 111.056 111.0391 107.8784 107.8728 107.8977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 1 1 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 2 4 8 2 4 8 2 4 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 10 9 10 126.7861 59.9994 -89.0034 6.7781 -60.0085 150.9886 -113.2222 179.9912 30.9883 -61.471 58.7082 178.5921 55.7537 175.9329 -64.1832 -178.6653 -58.4861 61.3978 -179.6184 -59.8622 60.5771 63.1624 -177.0814 -56.642 -62.4168 57.3394 177.7787 179.8834 -60.1376 59.9227 -62.9135 57.0655 177.1258 62.6674 -177.3537 -57.2934 -151.7903 -2.1314 -4.0393 145.6195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 114 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 19 19 19 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= 2485 NPrTT= 11810 LenC2= 2445 LenP2D= 8508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.90D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00105 0.01246 0.01330 0.02060 0.02757 0.04255 0.04865 0.05182 0.05504 0.06056 0.06068 0.06106 0.06199 0.06218 0.06239 0.11185 0.13145 0.14354 0.14568 0.15635 0.15962 0.15977 0.15999 0.16001 0.16001 0.16015 0.16043 0.16072 0.16191 0.16401 0.17905 0.18978 0.22022 0.22113 0.22769 0.30076 0.33173 0.34315 0.34317 0.34326 0.34328 0.34331 0.34334 0.34348 0.34370 0.34800 0.35632 0.35784 0.36084 0.38244 RFO step: Lambda=-7.94423634D-08. 1 2 3 0.00127992 0.00000107 0.00000000 0.00000105 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.61806 3.62071 3.61090 3.61216 2.90837 2.83557 2.84578 2.08397 2.07473 2.07462 2.08910 2.08985 2.08991 2.08883 2.08901 2.08913 2.08934 2.08932 2.08819 1.89316 1.88921 1.88150 1.93894 1.92792 1.93135 2.00233 2.15118 2.05791 1.94292 2.01294 2.00304 2.00313 2.08069 2.08740 2.01424 1.94158 1.94430 1.93029 1.88452 1.88171 1.87889 1.93460 1.91941 1.95166 1.88522 1.88013 1.89083 1.93845 1.94303 1.92631 1.88271 1.88764 1.88367 2.93178 1.74581 -1.00956 0.82626 -0.35971 -3.11508 -1.26351 -2.44948 1.07833 -1.06583 1.03780 3.12669 1.00858 3.11222 -1.08207 -3.12441 -1.02078 1.06811 -2.92389 -0.84043 1.26104 1.28251 -2.91722 -0.81575 -0.86571 1.21775 -2.96397 3.10166 -1.08318 1.00824 -1.11581 0.98253 3.07395 1.03878 3.13712 -1.05464 -2.70499 -0.05189 0.05943 2.71253 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00009 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00007 -0.00007 -0.00006 0.00001 -0.00056 -0.00004 0.00005 0.00007 0.00005 0.00002 0.00004 0.00003 0.00005 0.00000 0.00001 0.00005 0.00003 -0.00001 -0.00045 0.00037 0.00042 0.00014 -0.00043 -0.00004 0.00033 0.00036 -0.00046 0.00023 0.00003 0.00011 0.00038 -0.00014 0.00016 -0.00030 0.00008 -0.00004 0.00016 -0.00005 -0.00005 -0.00011 0.00006 -0.00010 0.00017 0.00006 -0.00030 0.00010 -0.00026 -0.00005 0.00052 -0.00012 -0.00008 -0.00002 0.00046 0.00047 0.00069 0.00034 0.00035 0.00057 -0.00006 -0.00005 0.00017 -0.00020 -0.00024 -0.00030 0.00005 0.00002 -0.00004 -0.00020 -0.00023 -0.00029 -0.00299 -0.00294 -0.00277 -0.00276 -0.00270 -0.00253 -0.00228 -0.00223 -0.00206 0.00143 0.00106 0.00135 0.00089 0.00053 0.00082 0.00074 0.00038 0.00067 0.00037 -0.00033 0.00006 -0.00064 -0.00005 0.00001 0.00009 0.00003 0.00000 -0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00016 0.00008 0.00014 0.00018 -0.00017 -0.00008 0.00018 0.00003 -0.00009 -0.00016 0.00009 -0.00001 -0.00004 0.00005 0.00008 -0.00008 0.00005 -0.00014 -0.00003 0.00000 0.00005 0.00008 -0.00017 0.00026 0.00000 -0.00013 0.00025 -0.00022 -0.00017 0.00001 0.00005 0.00002 0.00008 0.00003 0.00065 0.00058 0.00050 0.00048 0.00041 0.00032 0.00044 0.00037 0.00029 0.00023 0.00016 0.00015 0.00034 0.00027 0.00026 0.00025 0.00018 0.00017 0.00032 0.00022 0.00012 0.00036 0.00026 0.00015 0.00050 0.00040 0.00030 0.00078 0.00070 0.00077 0.00058 0.00050 0.00056 0.00064 0.00056 0.00063 0.00017 0.00029 0.00022 0.00033 -0.00010 0.00008 0.00002 -0.00003 0.00000 -0.00061 0.00000 0.00003 0.00008 0.00006 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00006 0.00002 -0.00004 -0.00061 0.00046 0.00057 0.00032 -0.00060 -0.00012 0.00051 0.00039 -0.00055 0.00007 0.00011 0.00010 0.00034 -0.00008 0.00025 -0.00038 0.00013 -0.00018 0.00013 -0.00005 0.00000 -0.00003 -0.00011 0.00016 0.00017 -0.00006 -0.00004 -0.00012 -0.00043 -0.00005 0.00057 -0.00010 0.00000 0.00001 0.00111 0.00105 0.00119 0.00082 0.00076 0.00089 0.00038 0.00032 0.00045 0.00002 -0.00007 -0.00014 0.00039 0.00030 0.00023 0.00004 -0.00005 -0.00012 -0.00267 -0.00272 -0.00265 -0.00240 -0.00244 -0.00238 -0.00178 -0.00182 -0.00176 0.00221 0.00176 0.00212 0.00147 0.00103 0.00138 0.00138 0.00094 0.00130 0.00055 -0.00004 0.00028 -0.00031 3.61796 3.62079 3.61092 3.61213 2.90838 2.83497 2.84578 2.08400 2.07481 2.07468 2.08912 2.08987 2.08991 2.08884 2.08900 2.08911 2.08940 2.08934 2.08815 1.89255 1.88967 1.88207 1.93926 1.92733 1.93123 2.00284 2.15157 2.05736 1.94298 2.01306 2.00314 2.00347 2.08061 2.08765 2.01386 1.94171 1.94412 1.93042 1.88447 1.88171 1.87886 1.93449 1.91957 1.95183 1.88516 1.88008 1.89071 1.93801 1.94298 1.92688 1.88262 1.88764 1.88368 2.93290 1.74686 -1.00837 0.82708 -0.35895 -3.11419 -1.26313 -2.44916 1.07878 -1.06581 1.03773 3.12655 1.00897 3.11252 -1.08185 -3.12437 -1.02083 1.06799 -2.92656 -0.84315 1.25838 1.28011 -2.91966 -0.81813 -0.86749 1.21593 -2.96573 3.10387 -1.08142 1.01036 -1.11434 0.98356 3.07534 1.04016 3.13806 -1.05335 -2.70444 -0.05193 0.05972 2.71222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000018 0.004094 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.307121e-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 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 3 5 6 7 3 4 4 8 9 10 11 12 13 14 15 16 17 18 19 1.9146 1.916 1.9108 1.9115 1.539 1.5005 1.5059 1.1028 1.0979 1.0978 1.1055 1.1059 1.1059 1.1054 1.1055 1.1055 1.1056 1.1056 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 1 1 1 2 4 2 2 3 3 9 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 7 6 7 7 2 4 8 8 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 108.4698 108.2438 107.8022 111.0928 110.4618 110.6581 114.7249 123.2537 117.9097 111.321 115.3331 114.766 114.7709 119.215 119.5995 115.4073 111.2446 111.4003 110.5972 107.975 107.8142 107.6526 110.8445 109.9743 111.8219 108.0153 107.7233 108.3367 111.0648 111.3272 110.3693 107.8714 108.1538 107.9264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 1 1 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 2 4 8 2 4 8 2 4 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 10 9 167.9788 100.0276 -57.8436 47.3413 -20.6099 -178.4811 -72.3939 -140.3451 61.7837 -61.0678 59.4617 179.1464 57.7876 178.3171 -61.9983 -179.0158 -58.4863 61.1983 -167.5266 -48.153 72.252 73.4823 -167.1441 -46.7391 -49.6015 69.772 -169.8229 177.7122 -62.0617 57.768 -63.9312 56.2949 176.1246 59.5176 179.7437 -60.4266 -154.9843 -2.9732 3.4054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.1384 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2,3)/rA:19SiOCCCCCHHHHHHHHHHHH/rB:;s1s2;s2s3;s1;s1;s1;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.796056 0.000000 1.937610 1.398867 0.000000 2.902458 1.433467 1.461969 0.000000 1.857483 4.091789 3.056387 3.523140 0.000000 1.857440 3.076656 3.056536 3.523435 3.072222 0.000000 1.857610 3.975706 3.056202 4.401191 3.072310 3.072331 0.000000 2.597362 2.155435 1.080480 2.206756 3.576689 3.983808 3.145347 0.000000 3.860640 2.155649 2.194032 1.083438 4.294332 4.605896 5.218251 2.512023 0.000000 3.003416 2.156186 2.226668 1.082575 3.262387 3.294947 4.752727 3.118621 1.813201 0.000000 2.473785 4.079886 3.265639 3.250805 1.094118 3.266031 4.021482 3.938677 3.966825 2.700698 0.000000 2.471222 4.481971 3.238332 3.785324 1.094354 4.018901 3.284493 3.443147 4.343335 3.720696 1.769385 0.000000 2.469225 4.996592 4.027278 4.547889 1.094195 3.328769 3.305810 4.543895 5.365421 4.199053 1.767939 1.768864 0.000000 2.467606 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-0.00460 -0.00011 -0.00402 0.00817 -0.02351 -0.05343 -0.04760 0.06574 0.07941 0.04608 -0.05692 -0.00595 -0.10287 -0.04815 0.08117 0.02466 0.04933 -0.00874 -0.05770 -0.10592 0.47936 -0.15914 -0.28521 0.24218 -0.67750 -0.39520 -0.66518 -0.03283 1.15699 -0.07396 0.68220 0.93485 -0.27972 -0.15693 -1.20297 0.31197 0.10048 0.17644 0.19798 0.10785 0.38682 0.18505 0.13418 0.51096 -0.35790 0.10037 -0.48701 -0.10220 0.96941 -0.04517 -0.09463 -0.17797 -0.38961 -0.46820 -0.12820 -0.86754 -0.16111 -0.21416 -0.19837 0.16541 -0.66845 1.09032 -0.42922 0.72723 -0.61889 0.57017 -0.62179 -1.10510 -1.38174 0.42329 0.16617 -0.15947 -1.23308 0.45015 -0.06672 -0.44232 0.07259 -0.03792 -0.03305 -0.31595 -0.22359 0.00973 -0.10176 0.03292 0.04381 -0.08017 0.01292 -0.04677 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 0.74953 1.22058 0.89581 1.08552 0.80405 0.25430 1.97481 1.97657 1.97639 0.01029 0.00947 0.00952 0.43748 0.45315 0.45205 0.15305 0.12050 0.13368 1.13256 0.85907 0.96945 0.93705 1.15518 0.98991 1.23520 0.32440 0.25732 0.38310 1.17424 0.81413 0.74153 0.68325 0.90855 0.80998 0.92840 0.09949 0.06643 0.17692 1.17424 0.81427 0.76250 0.56989 0.94242 0.74899 0.96294 0.13668 0.06507 0.18786 1.17410 0.81441 0.70500 0.81985 0.91658 0.95790 0.91235 0.23712 0.27530 0.22723 1.17410 0.81442 0.70637 0.81917 0.91273 0.92799 0.94749 0.21025 0.25182 0.26559 1.17410 0.81442 0.70519 0.82087 0.93230 0.92686 0.92973 0.25280 0.24217 0.24735 0.52288 0.24185 0.52071 0.25685 0.52288 0.26064 0.50722 0.25573 0.50679 0.25401 0.50681 0.25272 0.50675 0.26188 0.50485 0.23746 0.50710 0.25002 0.50678 0.25579 0.50720 0.25635 0.50611 0.24732 -1.1365 -1.7178 0.4290 2.1040 -52.9811 -52.9604 -50.2038 -4.6697 1.1396 0.4180 -0.9326 -0.9120 1.8446 -4.6697 1.1396 0.4180 27.0541 8.4750 7.6534 11.7420 -9.5385 -0.3302 13.3741 -2.1283 1.0140 1.7982 -716.4595 -359.8476 -318.3162 -12.4928 21.4916 0.5405 -1.6437 2.9651 0.2064 -189.9933 -172.8413 -112.8831 -5.4007 -0.1900 5.0953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1384 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2,3)/rA:19SiOCCCCCHHHHHHHHHHHH/rB:;s1s2;s2s3;s1;s1;s1;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.915349 0.000000 1.914593 1.539044 0.000000 3.015871 1.500521 1.505920 0.000000 1.915995 4.499518 3.108216 4.109778 0.000000 1.910806 3.431178 3.099590 3.427391 3.155523 0.000000 1.911474 3.688367 3.091468 4.413755 3.144101 3.143568 0.000000 2.618855 2.195223 1.102787 2.214746 3.405176 4.117468 3.417036 0.000000 3.977511 2.199364 2.255468 1.097900 4.835872 4.506150 5.316127 2.514617 0.000000 3.165430 2.199375 2.259701 1.097840 4.201017 2.969912 4.761529 3.160019 1.856049 0.000000 2.535389 4.709434 3.330719 3.968757 1.105506 3.362592 4.107053 3.687934 4.585722 3.903357 0.000000 2.537785 4.811064 3.319588 4.481134 1.105902 4.117199 3.356526 3.246734 5.045545 4.802121 1.788783 0.000000 2.526859 5.360522 4.075104 5.071200 1.105934 3.387238 3.366436 4.428710 5.868127 5.040884 1.786983 1.785463 0.000000 2.525100 4.411473 4.058571 4.523111 3.489219 1.105359 3.277585 5.005824 5.604163 4.064679 3.824367 4.482698 3.364170 0.000000 2.513234 2.998809 3.194461 3.283491 4.094469 1.105458 3.430960 4.260824 4.359376 2.822471 4.311698 4.959027 4.422251 1.788762 0.000000 2.538472 3.845570 3.428558 3.405693 3.286649 1.105521 4.103949 4.452855 4.388187 2.683837 3.121240 4.318666 3.559510 1.785497 1.792531 0.000000 2.528906 4.671878 4.064803 5.322097 3.395811 3.359744 1.105634 4.448919 6.277902 5.519395 4.405854 3.706399 3.247399 3.119193 3.774544 4.331602 0.000000 2.532460 4.076544 3.320891 4.784094 3.336435 4.106892 1.105619 3.278491 5.534639 5.320705 4.353794 3.173211 3.640255 4.309551 4.426136 4.975941 1.787481 0.000000 2.518969 3.379023 3.268727 4.423038 4.099118 3.356162 1.105021 3.659738 5.323696 4.793300 4.966322 4.353364 4.385931 3.542449 3.278663 4.400090 1.790199 1.787610 0.000000 2.6872620 1.4479963 1.3841324 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2485 NPrTT= 11810 LenC2= 2440 LenP2D= 8431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.01D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -561.591565451095 -561.684284852001 -0.092719400906 -561.856285371538 -0.172000519536 -561.856694240241 -0.000408868703 -561.863594609065 -0.006900368825 -561.863674948634 -0.000080339568 -561.863678059266 -0.000003110633 -561.863678503830 -0.000000444564 -561.863681808267 -0.000003304437 -561.863681962268 -0.000000154001 -561.863681963148 -0.000000000880 -561.863681974214 -0.000000011065 -561.863681974905 -0.000000000692 -561.863681974977 -0.000000000071 -561.863681974970 0.000000000007 -561.863681975 15 5.603091872139e+02 -2.107907571454e+03 5.940239788763e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14793886. IVT= 51024 IEndB= 51024 NGot= 939524096 MDV= 925673442 LenX= 925673442 LenY= 925662597 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.47148924e-01 -6.75839841e-01 1.68789006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018029171 0.001512570 0.013074200 0.051727108 0.068178935 -0.026323639 -0.080144089 -0.025913594 0.016376847 0.020524796 -0.041019454 -0.004421681 -0.005897836 -0.009763156 -0.001223719 -0.000483857 0.004356990 -0.009119757 -0.008543565 0.004413728 0.005057990 0.007617067 0.004269727 0.015318053 0.010333721 -0.000977771 0.003597341 -0.003324947 -0.003091671 -0.009954337 0.003965719 -0.004247326 -0.004209200 -0.000388584 -0.004304548 0.006063899 -0.007303345 -0.002484434 -0.002754978 -0.007004270 0.000084761 -0.004173293 0.003309022 0.005237948 0.000278235 0.004721535 -0.001974934 -0.004809406 -0.007837550 0.001417678 -0.000955244 -0.001120584 -0.002531226 0.007092414 0.001820488 0.006835777 0.001086274 0.080144089 0.018451758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -561.883475035582 -561.883513238782 -0.000038203200 -561.883513044445 0.000000194337 -561.883728139158 -0.000215094713 -561.883728097382 0.000000041776 -561.883728259269 -0.000000161887 -561.883728333778 -0.000000074509 -561.883728334491 -0.000000000713 -561.883728334648 -0.000000000158 -561.883728334644 0.000000000005 -561.883728334644 0.000000000000 -561.883728335 11 5.595422049362e+02 -2.084754302172e+03 5.829270150674e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14792233. IVT= 51024 IEndB= 51024 NGot= 939524096 MDV= 925673442 LenX= 925673442 LenY= 925662597 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 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 -65.437775 -18.768125 -9.946317 -9.931786 -9.874572 -9.870675 -9.869617 -5.059456 -3.470251 -3.469586 -3.469422 -0.947542 -0.647072 -0.611976 -0.609877 -0.603882 -0.553147 -0.449064 -0.421143 -0.387979 -0.362284 -0.360542 -0.358932 -0.347752 -0.343117 -0.336824 -0.328483 -0.286528 -0.274521 -0.265384 -0.255561 -0.201170 0.010738 0.037746 0.060334 0.061702 0.078925 0.091553 0.106059 0.124642 0.138513 0.152779 0.157434 0.165676 0.172920 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-0.00400 0.01203 -0.02341 -0.04412 -0.02529 0.10324 0.02330 -0.03563 -0.04950 -0.10375 0.04673 0.05858 0.05662 -0.03837 0.06341 -0.01481 0.00322 -0.00224 0.19633 0.44115 -0.17273 -0.04185 -0.47786 -0.51715 -0.76858 -0.09703 0.58518 0.75125 0.45415 -0.22748 1.15733 -0.54935 -1.12637 0.10706 0.01218 -0.08678 -0.13533 0.25142 -0.11437 -0.05120 0.19749 -0.36649 -0.11030 0.70967 0.32838 0.27942 0.72994 -0.34082 0.28594 -0.01331 -0.09020 -0.34007 -0.63392 -0.61490 -0.22652 -0.19232 -0.01584 -0.66268 0.39721 0.44728 -1.01159 -0.05049 1.16330 -0.09449 0.46741 -0.82149 -0.42263 -1.28224 -0.80922 -0.87438 -1.05302 -0.13810 -0.17870 -0.18969 0.10059 0.04371 -0.26865 0.08029 -0.22049 0.01796 -0.05678 -0.02943 -0.12576 0.03473 0.00313 -0.04402 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 0.74953 1.22059 0.89579 1.08589 0.80854 0.27062 1.97429 1.97530 1.97532 0.01063 0.01005 0.01004 0.43168 0.44489 0.44418 0.11690 0.13663 0.13930 1.13277 0.85893 0.97919 0.96525 1.09352 0.95761 1.24127 0.34786 0.30430 0.42222 1.17446 0.81409 0.74176 0.73282 0.90911 0.72290 0.93452 0.09504 0.09581 0.19297 1.17440 0.81425 0.76151 0.61461 0.91447 0.74658 0.93024 0.10901 0.09783 0.17387 1.17417 0.81446 0.70275 0.83180 0.91077 0.93149 0.90559 0.24064 0.27571 0.22932 1.17416 0.81446 0.70278 0.83549 0.90864 0.91619 0.92930 0.23890 0.24194 0.27633 1.17417 0.81446 0.70355 0.83093 0.91491 0.92115 0.91524 0.24584 0.25169 0.24468 0.51336 0.25619 0.51423 0.26619 0.51554 0.26401 0.50303 0.26076 0.50298 0.26236 0.50236 0.25990 0.50288 0.25891 0.50078 0.24016 0.50370 0.26638 0.50285 0.26510 0.50324 0.26353 0.50158 0.24511 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Si O C C C C C H H H H H H H H H H H H 1.299832 -0.302928 -0.413476 -0.336767 -1.016714 -1.038186 -1.016620 0.230454 0.219574 0.220453 0.236206 0.234653 0.237747 0.238208 0.259059 0.229919 0.232047 0.233231 0.253309 0.00000 -3.43154358e-01 -8.14157614e-01 -2.55531885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8722 -2.0694 -0.6495 2.3377 -51.1693 -54.5657 -51.0617 -4.7346 -1.6032 -1.9703 1.0963 -2.3001 1.2038 -4.7346 -1.6032 -1.9703 35.2276 8.0759 -1.3303 9.8231 -6.6995 -7.9409 11.7164 -3.0454 -2.9036 -1.9674 -742.1906 -376.0184 -344.6435 -52.7229 -3.1436 -37.7172 -10.9243 -14.7067 -11.6174 -204.3819 -187.3660 -118.2671 -15.0669 -5.8343 -10.7274 0 -561.8837283 2.489E-9 2.746E-5 0.8150615,-1.7100768,0.8950152,-3.5200342,-1.1919127,-1.4649056 C01 [X(C5H12O1Si1)] -0.3431544 -0.8141576 -0.2555319 @ 0.000013443 0.000006978 0.000003859 0.000025168 -0.000112156 -0.000032111 0.000028485 0.000003603 -0.000006183 -0.000061035 0.000121380 0.000054653 -0.000021236 -0.000001768 0.000009188 0.000000129 0.000000767 -0.000003684 0.000009426 0.000018074 -0.000000018 -0.000029316 -0.000011003 0.000004795 0.000015546 -0.000013773 -0.000004315 0.000026775 -0.000019745 -0.000013689 0.000002642 -0.000007811 0.000004559 0.000000536 0.000006962 0.000006609 0.000001465 -0.000003509 -0.000003509 -0.000000165 0.000007648 0.000010194 -0.000001116 0.000003256 -0.000021957 0.000015623 0.000012217 0.000001831 -0.000014033 -0.000021214 -0.000009697 0.000005671 0.000005851 0.000004933 -0.000018008 0.000004243 -0.000005460 104.1384 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2,3)/rA:19SiOCCCCCHHHHHHHHHHHH/rB:;s1s2;s2s3;s1;s1;s1;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000140128 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H12OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.1384 0 1 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2,3)/rA:19SiOCCCCCHHHHHHHHHHHH/rB:;s1s2;s2s3;s1;s1;s1;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27905.inp" -scrdir="/scratch/" chk=000140128-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 000140128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000146 0.000047 0.023256 0.007054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.120819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 380.4013425309 102 228 102 32 32 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1384 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2,3)/rA:19SiOCCCCCHHHHHHHHHHHH/rB:;s1s2;s2s3;s1;s1;s1;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.915349 0.000000 1.914592 1.539045 0.000000 3.015870 1.500521 1.505920 0.000000 1.915995 4.499519 3.108215 4.109778 0.000000 1.910806 3.431178 3.099590 3.427391 3.155523 0.000000 1.911475 3.688368 3.091468 4.413755 3.144102 3.143568 0.000000 2.618855 2.195223 1.102787 2.214746 3.405177 4.117468 3.417037 0.000000 3.977510 2.199363 2.255468 1.097899 4.835872 4.506150 5.316127 2.514617 0.000000 3.165430 2.199375 2.259701 1.097840 4.201017 2.969913 4.761530 3.160019 1.856048 0.000000 2.535389 4.709434 3.330719 3.968757 1.105506 3.362593 4.107054 3.687934 4.585721 3.903358 0.000000 2.537785 4.811064 3.319588 4.481134 1.105902 4.117199 3.356526 3.246734 5.045545 4.802121 1.788782 0.000000 2.526859 5.360522 4.075104 5.071201 1.105935 3.387238 3.366437 4.428710 5.868127 5.040884 1.786983 1.785463 0.000000 2.525100 4.411473 4.058571 4.523112 3.489220 1.105359 3.277586 5.005825 5.604163 4.064679 3.824368 4.482698 3.364170 0.000000 2.513234 2.998809 3.194461 3.283491 4.094469 1.105458 3.430960 4.260824 4.359376 2.822472 4.311699 4.959027 4.422252 1.788763 0.000000 2.538471 3.845570 3.428558 3.405694 3.286649 1.105522 4.103949 4.452854 4.388187 2.683838 3.121241 4.318665 3.559510 1.785496 1.792531 0.000000 2.528906 4.671878 4.064802 5.322097 3.395812 3.359743 1.105634 4.448920 6.277901 5.519395 4.405854 3.706400 3.247399 3.119193 3.774543 4.331601 0.000000 2.532461 4.076544 3.320891 4.784095 3.336436 4.106892 1.105619 3.278492 5.534639 5.320705 4.353795 3.173211 3.640255 4.309552 4.426137 4.975941 1.787482 0.000000 2.518970 3.379024 3.268728 4.423039 4.099118 3.356161 1.105021 3.659739 5.323696 4.793301 4.966322 4.353365 4.385931 3.542449 3.278664 4.400090 1.790199 1.787610 0.000000 C5H12OSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1384 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2,3)/rA:19SiOCCCCCHHHHHHHHHHHH/rB:;s1s2;s2s3;s1;s1;s1;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 2.6872617 1.4479963 1.3841322 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= 2485 NPrTT= 11810 LenC2= 2440 LenP2D= 8431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.01D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -561.630606295330 -561.708861643455 -0.078255348125 -561.865383040992 -0.156521397537 -561.859353579603 0.006029461389 -561.883452728654 -0.024099149050 -561.883706352026 -0.000253623373 -561.883714412876 -0.000008060849 -561.883715740258 -0.000001327383 -561.883731418102 -0.000015677844 -561.883731495261 -0.000000077159 -561.883731480970 0.000000014291 -561.883731521911 -0.000000040941 -561.883731523660 -0.000000001749 -561.883731523757 -0.000000000097 -561.883731523757 0.000000000000 -561.883731523756 0.000000000000 -561.883731524 16 5.595422647242e+02 -2.084754384049e+03 5.829270452705e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14792405. IVT= 51196 IEndB= 51196 NGot= 939524096 MDV= 925673270 LenX= 925673270 LenY= 925662425 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14788013. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.73D-15 1.67D-09 XBig12= 8.34D+01 3.21D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.73D-15 1.67D-09 XBig12= 1.24D+01 7.52D-01. 57 vectors produced by pass 2 Test12= 3.73D-15 1.67D-09 XBig12= 5.58D-02 4.13D-02. 57 vectors produced by pass 3 Test12= 3.73D-15 1.67D-09 XBig12= 5.84D-06 2.56D-04. 21 vectors produced by pass 4 Test12= 3.73D-15 1.67D-09 XBig12= 2.85D-10 2.17D-06. 3 vectors produced by pass 5 Test12= 3.73D-15 1.67D-09 XBig12= 1.08D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 252 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.214 3.004 76.821 -3.340 -0.777 75.223 130.808 0.371 127.639 -9.051 0.996 119.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT376S 2017-07-15T02:29:08.000+02:00 -65.43777 -18.76812 -9.94632 -9.93179 -9.87457 -9.87068 -9.86961 -5.05945 -3.47025 -3.46958 -3.46942 -0.94754 -0.64707 -0.61198 -0.60987 -0.60388 -0.55315 -0.44906 -0.42115 -0.38798 -0.36228 -0.36054 -0.35893 -0.34775 -0.34312 -0.33682 -0.32848 -0.28653 -0.27452 -0.26538 -0.25556 -0.20117 0.01074 0.03774 0.06034 0.06172 0.07892 0.09155 0.10606 0.12464 0.13851 0.15278 0.15744 0.16568 0.17292 0.18121 0.18998 0.19379 0.20336 0.21580 0.23432 0.25480 0.25624 0.26288 0.28000 0.28737 0.29549 0.31735 0.32043 0.34183 0.38456 0.39307 0.40043 0.40984 0.43668 0.49395 0.50626 0.52128 0.52502 0.55778 0.67780 0.77697 0.80491 0.85227 0.87399 0.89036 0.92145 0.93549 1.02289 1.02977 1.06154 1.09150 1.09994 1.10240 1.12344 1.14031 1.16547 1.17292 1.19071 1.30370 1.58210 4.98668 5.01956 5.02997 5.58051 22.45238 22.58363 22.59470 22.60407 22.61256 41.47715 142.93305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Si O C C C C C H H H H H H H H H H H H 1.299856 -0.302916 -0.413461 -0.336833 -1.016745 -1.038188 -1.016553 0.230467 0.219586 0.220468 0.236203 0.234659 0.237750 0.238203 0.259055 0.229918 0.232031 0.233215 0.253285 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Si O C C C C C 1.299856 -0.302916 -0.182993 0.103220 -0.308133 -0.311012 -0.298023 0.00000 4.80662459e-01 -7.52510614e-01 -2.20521096e-01 8.62139046e+01 3.00388097e+00 7.68212652e+01 -3.34035365e+00 -7.76705000e-01 7.52229919e+01 -8.4797 -0.0029 -0.0029 -0.0005 4.1430 8.8272 47.8802 117.0724 122.4536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.4555 117.0531 122.4411 136.0287 144.2065 149.9341 185.8569 194.7050 212.5422 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