Gaussian 09 GINC-KIMIK2072 CBGUSER 000014014 EM64L-G09RevD.01 20-Apr-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 84.1057 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/rA:13SiOOCCHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s4;s5;s5;s5;s2;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14612.inp" -scrdir="/scratch/" chk=000014014.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014014 1 2 3 4 5 6 7 8 9 10 11 12 13 28 16 16 12 12 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 3 4 4 4 5 5 5 2 3 4 5 12 13 6 7 8 9 10 11 1.6728 1.6727 1.8787 1.8789 0.9721 0.9719 1.094 1.094 1.0939 1.094 1.094 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 6 6 7 1 1 1 9 9 10 1 1 1 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 3 4 5 4 5 5 12 13 6 7 8 7 8 8 9 10 11 10 11 11 108.8115 110.0488 110.0378 110.0096 110.025 107.9022 117.7689 117.7637 110.619 110.6358 110.5656 108.3346 108.2963 108.3055 110.6221 110.5417 110.6336 108.3064 108.3433 108.3107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 13 13 13 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 179.9928 -59.4018 59.3754 -59.969 179.4015 60.6563 60.0174 -179.9276 -59.9439 179.8987 -60.0464 59.9374 -60.0612 59.9938 179.9775 -60.0001 59.9602 179.9334 -179.8841 -59.9238 60.0495 60.0854 -179.9542 -59.981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 13 13 13 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= 1275 NPrTT= 6014 LenC2= 1260 LenP2D= 4483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00087 0.00135 0.00223 0.04199 0.04337 0.04864 0.05672 0.06074 0.06187 0.07367 0.08084 0.08626 0.11818 0.14138 0.15390 0.15848 0.16010 0.16197 0.17443 0.18582 0.22762 0.24342 0.28815 0.34127 0.34376 0.34648 0.34721 0.34957 0.35792 0.39395 0.54467 0.57358 RFO step: Lambda=-2.72867667D-08. 1 2 3 0.00094701 0.00000102 0.00000000 0.00000095 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.27538 3.27628 3.54663 3.59630 1.85336 1.85359 2.08510 2.08522 2.08515 2.08802 2.09089 2.08803 1.95315 1.82911 1.90834 1.83052 1.90746 2.03440 2.16609 2.16381 1.93887 1.93997 1.90992 1.89966 1.88707 1.88685 1.93408 1.95066 1.93445 1.87751 1.88630 1.87820 1.23800 -3.07098 -0.87787 -1.27738 3.03248 0.83900 1.02916 -3.13595 -1.05320 3.08868 -1.07642 1.00633 -1.08271 1.03538 3.11813 -1.02295 1.07096 -3.11719 3.11690 -1.07238 1.02265 1.04639 3.14030 -1.04786 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00036 -0.00032 -0.00005 -0.00005 -0.00015 0.00024 -0.00008 0.00012 -0.00002 0.00004 -0.00005 0.00002 -0.00001 0.00001 -0.00003 -0.00004 0.00009 -0.00005 0.00002 0.00000 -0.00246 -0.00253 -0.00247 -0.00320 -0.00296 -0.00313 -0.00139 -0.00134 -0.00133 -0.00115 -0.00110 -0.00109 -0.00123 -0.00118 -0.00117 0.00012 0.00001 0.00005 -0.00020 -0.00031 -0.00027 -0.00018 -0.00029 -0.00025 -0.00007 -0.00007 -0.00005 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00008 -0.00008 0.00009 -0.00007 0.00009 0.00021 -0.00004 0.00008 0.00005 -0.00001 -0.00003 -0.00005 -0.00012 0.00013 -0.00001 0.00002 -0.00003 0.00001 0.00018 0.00007 0.00000 0.00036 0.00046 0.00054 -0.00078 -0.00077 -0.00075 -0.00082 -0.00080 -0.00078 -0.00080 -0.00079 -0.00077 0.00073 0.00077 0.00086 0.00060 0.00064 0.00072 0.00068 0.00071 0.00080 -0.00007 -0.00005 -0.00007 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00038 -0.00037 0.00003 -0.00013 -0.00006 0.00017 0.00001 0.00032 -0.00006 0.00012 0.00000 0.00001 -0.00004 -0.00003 -0.00014 0.00009 0.00008 -0.00003 -0.00001 0.00001 -0.00228 -0.00246 -0.00248 -0.00283 -0.00250 -0.00259 -0.00217 -0.00211 -0.00208 -0.00196 -0.00190 -0.00187 -0.00203 -0.00197 -0.00194 0.00085 0.00078 0.00090 0.00040 0.00033 0.00045 0.00050 0.00043 0.00055 3.27531 3.27622 3.54656 3.59632 1.85337 1.85357 2.08509 2.08521 2.08515 2.08802 2.09090 2.08803 1.95353 1.82874 1.90836 1.83039 1.90740 2.03457 2.16609 2.16414 1.93881 1.94009 1.90992 1.89967 1.88703 1.88681 1.93393 1.95075 1.93454 1.87748 1.88629 1.87820 1.23572 -3.07344 -0.88035 -1.28022 3.02998 0.83641 1.02699 -3.13806 -1.05528 3.08672 -1.07832 1.00446 -1.08474 1.03341 3.11619 -1.02209 1.07174 -3.11629 3.11730 -1.07205 1.02310 1.04689 3.14072 -1.04730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000014 0.002797 0.000947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.747059e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 3 4 4 4 5 5 5 2 3 4 5 12 13 6 7 8 9 10 11 1.7333 1.7337 1.8768 1.9031 0.9808 0.9809 1.1034 1.1034 1.1034 1.1049 1.1065 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 1 6 6 7 1 1 1 9 9 10 1 1 1 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 3 4 5 4 5 5 12 13 6 7 8 7 8 8 9 10 11 10 11 11 111.9071 104.8003 109.3396 104.881 109.2895 116.5628 124.1076 123.9774 111.0893 111.1519 109.4306 108.8425 108.1214 108.1085 110.8144 111.7644 110.8361 107.5733 108.0771 107.6127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 12 12 12 13 13 13 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 70.9324 -175.9542 -50.2983 -73.1888 173.7481 48.0709 58.9663 -179.6766 -60.3436 176.9686 -61.6742 57.6587 -62.0345 59.3227 178.6556 -58.6105 61.3614 -178.602 178.5853 -61.4428 58.5938 59.9538 179.9257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.1057 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/rA:13SiOOCCHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s4;s5;s5;s5;s2;s3;/rC:;;;;;;;;;;;;; 0.000000 1.672752 0.000000 1.672725 2.720405 0.000000 1.878655 2.912403 2.911688 0.000000 1.878857 2.912377 2.912129 3.038004 0.000000 2.484663 3.155957 3.844697 1.093957 3.239053 0.000000 2.484886 3.845391 3.155588 1.093952 3.238734 1.773803 0.000000 2.483878 3.154525 3.153623 1.093867 3.996971 1.773306 1.773404 0.000000 2.484905 3.155827 3.845100 3.239362 1.093980 3.059805 3.536592 4.246246 0.000000 2.483844 3.154282 3.153711 3.996879 1.094016 4.246059 4.245539 4.864608 1.773558 0.000000 2.485028 3.845356 3.156079 3.238632 1.093934 3.536058 3.058704 4.245551 1.773905 1.773569 0.000000 2.293102 0.972110 3.615703 3.159164 3.158867 3.059213 4.155507 3.460440 3.058771 3.459991 4.155227 0.000000 2.292887 2.997546 0.971936 3.815174 3.167715 4.676526 4.077732 4.079754 4.161316 3.066041 3.475147 3.923906 0.000000 3.5091597 3.4297787 3.3059993 -5.11113 -3.52359 -3.52150 -3.51909 -0.92524 -0.90600 -0.64694 -0.62154 -0.50979 -0.45769 -0.38377 -0.36878 -0.36479 -0.35592 -0.34945 -0.31291 -0.28325 -0.27652 -0.25765 -0.23555 0.01877 0.04212 0.07845 0.09438 0.11796 0.13206 0.14630 0.15779 0.15985 0.19801 0.19903 0.20169 0.26031 0.28024 0.28335 0.29170 0.29348 0.36030 0.39605 0.45535 0.46597 0.49963 0.63795 0.66317 0.70899 0.75841 0.81799 0.84904 0.88315 0.91566 0.93491 0.97112 1.03737 1.05415 1.05615 1.10465 1.15362 1.17002 1.37911 1.58165 4.91456 4.93184 4.96457 5.48987 22.59514 22.60414 41.43033 41.48625 142.83136 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 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 -65.49034 -18.75081 -18.74980 -9.87143 -9.86972 -5.11113 -3.52359 -3.52150 -3.51909 -0.92524 -0.90600 -0.64694 -0.62154 -0.50979 -0.45769 -0.38377 -0.36878 -0.36479 -0.35592 -0.34945 -0.31291 -0.28325 -0.27652 -0.25765 -0.23555 0.01877 0.04212 0.07845 0.09438 0.11796 0.13206 0.14630 0.15779 0.15985 0.19801 0.19903 0.20169 0.26031 0.28024 0.28335 0.29170 0.29348 0.36030 0.39605 0.45535 0.46597 0.49963 0.63795 0.66317 0.70899 0.75841 0.81799 0.84904 0.88315 0.91566 0.93491 0.97112 1.03737 1.05415 1.05615 1.10465 1.15362 1.17002 1.37911 1.58165 4.91456 4.93184 4.96457 5.48987 22.59514 22.60414 41.43033 41.48625 142.83136 0.40235 0.00000 0.00000 0.00000 0.00000 -0.11261 0.00005 0.00086 -0.00002 0.00917 0.00032 0.01078 0.00086 0.01713 -0.00045 -0.01072 0.00248 0.00503 -0.00164 0.00747 0.00006 -0.00345 -0.00043 0.00157 0.00010 0.00888 -0.00131 0.00237 0.00180 -0.00243 0.01673 -0.01647 -0.00260 0.00259 -0.00177 0.00139 -0.00128 -0.00587 -0.00084 -0.00068 -0.00481 -0.00997 -0.00049 -0.02040 0.00206 -0.00512 -0.01339 0.00499 -0.00083 0.00055 -0.00094 -0.00173 -0.00327 -0.00274 -0.00148 -0.00099 -0.00060 -0.00074 -0.00283 -0.00042 -0.00015 -0.00338 -0.00110 0.00002 0.00232 -0.00208 -0.00056 0.00302 0.11073 -0.00055 0.00001 0.00000 -0.00016 -1.50777 0.66514 0.00000 0.00000 0.00001 0.00001 -0.30993 0.00016 0.00243 -0.00005 0.02641 0.00092 0.03112 0.00248 0.04952 -0.00131 -0.03116 0.00719 0.01461 -0.00478 0.02166 0.00017 -0.00997 -0.00141 0.00444 0.00035 0.02607 -0.00367 0.00738 0.00514 -0.00703 0.04852 -0.04730 -0.00752 0.00750 -0.00512 0.00400 -0.00369 -0.01675 -0.00249 -0.00199 -0.01422 -0.02970 -0.00133 -0.05692 0.00607 -0.01416 -0.03683 0.01239 -0.00230 0.00155 -0.00225 -0.00488 -0.00981 -0.00724 -0.00411 -0.00292 -0.00087 -0.00195 -0.00757 -0.00082 -0.00063 -0.00910 -0.00309 0.00004 0.00576 -0.00824 -0.00237 0.01203 0.43733 -0.00122 0.00003 0.00001 -0.00004 1.79963 0.01466 0.00000 -0.00001 -0.00008 -0.00008 0.51101 -0.00031 -0.00448 0.00011 -0.05420 -0.00182 -0.06453 -0.00515 -0.10366 0.00298 0.06679 -0.01518 -0.03123 0.01025 -0.04600 -0.00024 0.02080 0.00436 -0.00839 -0.00128 -0.05837 0.00669 -0.02050 -0.01024 0.01490 -0.10350 0.09639 0.01585 -0.01597 0.01087 -0.00824 0.00779 0.03306 0.00577 0.00445 0.03264 0.07056 0.00210 0.10029 -0.01376 0.02364 0.05938 -0.00646 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-0.40365 -0.73865 -1.30271 -0.71224 -0.46937 0.16359 1.87590 -0.05883 -0.30315 -0.18523 -0.03374 0.04546 -0.19176 -0.11915 0.08336 -0.00039 0.01177 -0.03819 -0.00002 0.00010 0.00003 -0.00044 0.00013 -0.00022 0.00021 -0.00006 0.00005 0.00229 0.00073 0.09324 -0.09360 -0.03652 -0.01973 0.05142 0.14019 -0.16426 -0.15626 -0.01607 -0.00725 0.02948 -0.07022 0.01375 0.04300 0.03167 0.06825 -0.03777 -0.04718 -0.06941 0.02664 0.06676 0.11962 0.02817 0.01338 0.00088 -0.06184 0.03214 -0.03276 -0.05843 -0.05987 -0.01103 0.02305 -0.06155 -0.01899 -0.05948 -0.08236 0.00667 0.05045 0.08402 0.00311 0.09646 -0.11569 0.14880 -0.04861 0.22482 0.08130 -0.24248 0.48219 -0.90262 -0.68730 0.69956 -0.07481 -0.24169 0.21626 -0.00041 -0.01645 -0.01708 0.01845 0.01131 -0.01905 -0.00367 -0.00715 0.00347 0.00023 -0.00023 -0.00017 0.00345 -0.00075 0.00358 -0.00077 -0.00244 0.00318 0.00197 -0.00334 0.00862 -0.00776 -0.01645 -0.01784 0.04142 0.08791 -0.11205 -0.08432 -0.01385 -0.00284 0.06942 -0.07164 0.03824 0.08787 0.30549 0.36454 0.15914 -0.44807 -0.05384 0.22246 0.92773 1.28099 0.48989 1.15422 0.48823 -1.09319 -0.00296 0.09863 -0.20280 -0.81876 0.01032 -0.34485 -0.15338 -0.26114 -0.59475 -0.73761 -0.05888 0.30840 -0.04568 -0.19968 -0.23720 -0.60416 -0.78635 0.71516 -0.15810 -0.75571 0.42591 -0.57480 1.64458 1.41495 -0.84701 -0.07213 0.40262 -0.35356 -0.25570 -0.01232 0.10302 -0.20859 -0.08471 0.12482 -0.00576 0.01740 -0.04034 0.00000 -0.00002 0.00013 0.00005 0.00008 -0.00006 -0.00020 0.00012 0.00007 0.10616 -0.10944 -0.03353 -0.00274 -0.17071 -0.18479 -0.05360 -0.01751 0.05079 -0.01390 0.04093 -0.00514 -0.02333 -0.08009 0.01737 -0.00324 0.12540 0.03534 -0.06321 0.02948 0.10634 -0.06100 -0.07670 -0.02851 0.04823 0.02370 0.02164 -0.00101 -0.01776 -0.01729 0.02881 0.08293 0.06286 -0.00181 -0.09663 0.00983 -0.00675 -0.04778 -0.30849 -0.21992 0.20599 0.06884 -0.07934 0.03968 -0.22490 0.15240 1.17406 0.45885 -0.01714 0.10589 0.25076 -0.02520 -0.06303 -0.01117 0.46688 0.26168 0.00055 0.03004 0.01785 0.00057 -0.00392 -0.00103 0.01143 -0.00726 0.00044 0.00010 -0.00007 0.00075 -0.00078 -0.00074 0.00163 -0.00386 -0.00158 0.00002 0.01146 -0.02528 -0.01239 -0.00060 -0.09117 -0.10154 -0.03379 -0.00007 0.01875 -0.00561 0.02040 -0.00292 -0.01881 -0.04688 0.01426 -0.00323 0.77369 0.58039 -0.29842 0.28442 1.08063 -0.77375 -0.45050 0.19447 -0.38189 0.48999 0.17541 0.09783 0.07030 -0.00105 -0.03317 -0.07367 0.05113 -0.00062 -0.22261 -0.22480 0.18028 -0.53878 -0.36991 0.20412 -0.54851 -0.55711 -0.53497 -0.70625 1.29856 0.05248 -0.96514 -0.01096 -0.03703 -0.63803 -0.41438 -0.05603 -0.23064 -0.12524 -0.01796 -0.24887 -0.03197 0.06774 0.22989 -0.09261 0.04604 0.00043 0.02752 -0.01673 -0.01701 0.00002 0.00012 0.00010 0.00007 0.00002 0.00023 0.00003 0.00021 0.00013 0.09907 0.11432 -0.03807 -0.00853 -0.16287 0.18719 -0.04263 0.04722 0.01252 -0.00586 0.07332 -0.00634 -0.07471 -0.00096 -0.00119 0.02996 0.07162 -0.12601 0.02089 0.05931 -0.08445 -0.05909 -0.02573 0.08913 -0.05833 0.03075 0.01027 -0.00990 -0.02537 0.09612 -0.03836 0.00273 -0.02194 0.00258 -0.05281 0.04174 -0.02012 -0.00640 -0.13739 0.22810 -0.13112 0.44132 -0.04998 0.23511 -0.41800 0.54515 -0.47434 0.85152 -0.02831 -0.23551 -0.05911 -0.28521 -0.11377 -0.36253 -0.20557 0.38384 -0.00587 0.02327 -0.02938 -0.02213 -0.00330 0.00090 -0.00314 -0.01529 -0.00392 0.00006 0.00081 -0.00016 -0.00066 0.00036 0.00128 0.00077 0.00185 0.00264 0.01744 0.01562 -0.01586 -0.00958 -0.08431 0.09336 -0.04966 0.01078 0.01382 -0.00197 0.05688 0.01454 -0.03156 -0.02291 -0.00107 0.02739 0.59088 -0.70353 0.05628 0.01143 -1.02006 -0.82629 -0.09227 0.35311 -0.80563 0.01182 -0.31146 0.01580 -0.09381 0.07014 0.09923 0.18277 -0.09428 -0.04251 -0.44355 -0.05637 -0.41483 0.16190 0.04431 -0.11239 -0.17735 0.05232 0.85470 -1.23890 0.64056 -1.08869 0.60217 -0.15361 -0.12997 -0.18435 0.70485 -0.01765 -0.04132 0.22156 -0.09627 -0.23218 -0.11827 0.08966 -0.12593 -0.05703 0.00976 -0.03046 -0.04110 -0.01020 -0.01148 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74951 1.22063 0.89523 1.08736 0.80829 0.16205 1.97898 1.97442 1.97196 0.00833 0.01139 0.01322 0.48560 0.40913 0.36163 0.18968 0.16577 0.08259 1.13217 0.85982 0.91779 0.94252 1.29140 1.18822 1.02545 0.58848 0.52418 0.28540 1.13218 0.85980 0.92052 0.94340 1.15339 1.16012 1.18838 0.45787 0.43484 0.50969 1.17410 0.81446 0.70434 0.81767 0.94496 0.93010 0.91384 0.27162 0.26038 0.23678 1.17410 0.81444 0.70321 0.81581 0.94576 0.92839 0.91306 0.27090 0.25506 0.25286 0.50669 0.26099 0.50507 0.24266 0.50476 0.23039 0.50681 0.25915 0.50651 0.24721 0.50495 0.24073 0.48304 0.14714 0.48158 0.13909 1.3735 -1.6920 -1.3420 2.5594 -38.1503 -40.3269 -36.7447 3.0585 2.5374 2.6573 0.2570 -1.9196 1.6626 3.0585 2.5374 2.6573 -1.6760 9.7993 -17.2039 4.3010 8.4625 2.8796 3.4746 -0.4236 8.8600 4.5175 -288.3540 -247.5748 -170.3624 1.0672 -0.2484 6.9509 13.8290 4.7509 -4.4210 -92.9109 -81.2359 -70.6423 2.3846 6.8372 6.3684 0 0 0 0 0 0 0 0 0 0 0 0 0 84.1057 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/rA:13SiOOCCHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s4;s5;s5;s5;s2;s3;/rC:;;;;;;;;;;;;; 0.000000 1.733254 0.000000 1.733730 2.872688 0.000000 1.876797 2.861552 2.863469 0.000000 1.903078 2.968265 2.967726 3.215344 0.000000 2.496014 3.077172 3.834821 1.103385 3.475396 0.000000 2.496906 3.834349 3.103198 1.103450 3.455550 1.794855 0.000000 2.473402 3.063215 3.042399 1.103416 4.135226 1.786712 1.786619 0.000000 2.517339 3.196411 3.918115 3.460716 1.104935 3.361612 3.784361 4.447807 0.000000 2.531297 3.233638 3.233485 4.154854 1.106452 4.468241 4.454522 4.964011 1.784197 0.000000 2.517638 3.918592 3.195807 3.461699 1.104939 3.815944 3.341150 4.438798 1.788700 1.784650 0.000000 2.423319 0.980754 3.313412 3.811004 3.241782 4.011463 4.737318 4.020672 3.468835 3.177344 4.274337 0.000000 2.422545 3.326804 0.980877 3.811038 3.225981 4.736528 4.026626 4.006855 4.261526 3.163154 3.445063 3.502464 0.000000 3.4932840 3.2368149 3.1140312 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= 73 73 73 73 73 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1275 NPrTT= 6014 LenC2= 1258 LenP2D= 4450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 73 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -520.274321750118 -520.329709993539 -0.055388243421 -520.560660874271 -0.230950880732 -520.577085038014 -0.016424163742 -520.581220117124 -0.004135079111 -520.581265701747 -0.000045584622 -520.581268512721 -0.000002810974 -520.581269105892 -0.000000593171 -520.581210321955 0.000058783937 -520.581210383770 -0.000000061815 -520.581210380337 0.000000003433 -520.581210392050 -0.000000011712 -520.581210392262 -0.000000000212 -520.581210392283 -0.000000000021 -520.581210392283 -0.000000000001 -520.581210392 15 5.188839934620e+02 -1.740494778276e+03 4.467749503137e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 402653184 MDV= 398765593 LenX= 398765593 LenY= 398759676 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40395914e-01 -6.65682944e-01 -5.27982886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 1 1 1 1 1 1 1 1 -0.005583799 -0.042691201 0.007617601 0.001665099 0.020619743 -0.019300927 -0.004441868 0.011551419 0.014362775 -0.000561619 0.007347506 0.004676933 0.001755831 0.004308256 -0.000523941 -0.000016054 -0.004386312 -0.005705739 -0.001138388 -0.004256890 0.005021457 -0.006742830 0.002404886 0.000125515 0.001838025 -0.005229128 -0.005485845 0.008141914 0.001941075 -0.000459212 0.000596140 -0.004141160 0.005170666 -0.000016014 0.002908688 -0.012415267 0.004503564 0.009623119 0.006915984 0.042691201 0.009891853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -520.590762245180 -520.590784265707 -0.000022020527 -520.590782621903 0.000001643804 -520.590784986630 -0.000002364728 -520.590785003214 -0.000000016584 -520.590785008774 -0.000000005560 -520.590785008868 -0.000000000094 -520.590785008878 -0.000000000010 -520.590785008871 0.000000000007 -520.590785009 9 5.184942858070e+02 -1.729904677171e+03 4.418099739341e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 402653184 MDV= 398765593 LenX= 398765593 LenY= 398759676 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= 2775 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 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 -65.496991 -18.745798 -18.745555 -9.882800 -9.871232 -5.113505 -3.526076 -3.524330 -3.521792 -0.902038 -0.886289 -0.643260 -0.620717 -0.498738 -0.452587 -0.374674 -0.366860 -0.363752 -0.348784 -0.337658 -0.307156 -0.279061 -0.267384 -0.240518 -0.239967 0.015272 0.039865 0.061921 0.088884 0.118872 0.124218 0.138878 0.154478 0.157068 0.186350 0.193624 0.203740 0.251836 0.277693 0.279203 0.292364 0.300277 0.364320 0.385600 0.442630 0.461989 0.471611 0.664352 0.671470 0.740607 0.754248 0.822207 0.845197 0.863916 0.885360 0.914960 1.021067 1.034609 1.039955 1.060944 1.100001 1.133180 1.163632 1.337148 1.585652 4.890216 4.909911 4.944890 5.460726 22.581580 22.592486 41.421360 41.485504 142.791326 92.156595 29.119662 29.119676 15.955618 15.955215 13.063537 12.098747 12.101753 12.102676 2.642211 2.749665 1.357160 1.330922 1.859141 1.936721 1.117290 1.209355 0.993173 1.004219 1.292001 1.643786 1.833478 2.263053 2.084825 2.256664 1.692103 1.466499 1.211048 1.253351 1.833745 1.499400 1.401885 1.079547 0.932368 1.317090 1.248304 1.213681 1.537843 1.520123 1.406357 1.574449 1.217480 1.270717 2.062855 2.557956 2.371218 2.457952 2.620243 2.714422 2.808213 2.657062 2.879092 3.229897 2.955921 2.186141 3.320105 2.600091 2.665685 2.548001 2.791149 2.562398 2.589699 2.675187 4.752615 4.776075 9.642895 9.657447 9.666325 22.121264 57.395373 57.394741 105.858677 105.852582 369.721768 5.184942858070D+02 PT1200.100S 2017-04-20T12:32:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si O O C C H H H H H H H H 1.424225 -0.755410 -0.760186 -1.068254 -1.073602 0.232320 0.252269 0.264850 0.234040 0.246279 0.254318 0.369827 0.379324 0.00000 -5.11350 -3.52608 -3.52433 -3.52179 -0.90204 -0.88629 -0.64326 -0.62072 -0.49874 -0.45259 -0.37467 -0.36686 -0.36375 -0.34878 -0.33766 -0.30716 -0.27906 -0.26738 -0.24052 -0.23997 0.01527 0.03987 0.06192 0.08888 0.11887 0.12422 0.13888 0.15448 0.15707 0.18635 0.19362 0.20374 0.25184 0.27769 0.27920 0.29236 0.30028 0.36432 0.38560 0.44263 0.46199 0.47161 0.66435 0.67147 0.74061 0.75425 0.82221 0.84520 0.86392 0.88536 0.91496 1.02107 1.03461 1.03995 1.06094 1.10000 1.13318 1.16363 1.33715 1.58565 4.89022 4.90991 4.94489 5.46073 22.58158 22.59249 41.42136 41.48550 142.79133 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 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 -65.49699 -18.74580 -18.74555 -9.88280 -9.87123 -5.11350 -3.52608 -3.52433 -3.52179 -0.90204 -0.88629 -0.64326 -0.62072 -0.49874 -0.45259 -0.37467 -0.36686 -0.36375 -0.34878 -0.33766 -0.30716 -0.27906 -0.26738 -0.24052 -0.23997 0.01527 0.03987 0.06192 0.08888 0.11887 0.12422 0.13888 0.15448 0.15707 0.18635 0.19362 0.20374 0.25184 0.27769 0.27920 0.29236 0.30028 0.36432 0.38560 0.44263 0.46199 0.47161 0.66435 0.67147 0.74061 0.75425 0.82221 0.84520 0.86392 0.88536 0.91496 1.02107 1.03461 1.03995 1.06094 1.10000 1.13318 1.16363 1.33715 1.58565 4.89022 4.90991 4.94489 5.46073 22.58158 22.59249 41.42136 41.48550 142.79133 0.40236 0.00000 0.00000 0.00000 0.00000 -0.11264 0.00000 0.00069 0.00008 0.00809 0.00005 0.01085 0.00291 0.01770 -0.00001 -0.00805 0.00735 -0.00025 -0.00007 0.00789 0.00168 0.00504 0.00001 -0.00015 -0.00010 0.01034 0.00012 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0.11256 -0.03664 -0.01617 -0.15781 -0.18219 -0.04344 0.04345 -0.03585 -0.03529 0.07001 0.00512 0.06615 0.04517 -0.02633 -0.01137 0.07436 0.11393 0.00923 0.09743 -0.05219 0.07580 0.02864 -0.05011 0.06605 -0.00205 -0.00621 -0.00551 -0.02652 -0.05790 0.07980 0.04504 -0.01294 -0.03816 -0.08526 0.07908 -0.00972 -0.01492 -0.23371 0.20327 -0.08957 0.19329 -0.13719 0.28577 -0.04925 0.90409 0.56939 0.42453 0.04529 -0.46526 0.08045 -0.27137 -0.19594 0.35130 -0.18397 0.36865 -0.00969 -0.01034 -0.01020 -0.00236 -0.00419 -0.00349 0.00282 -0.01241 -0.00030 0.00004 -0.00023 0.00091 -0.00042 0.00038 0.00095 -0.00095 0.00115 0.00245 0.01791 0.02284 -0.01686 -0.01345 -0.08172 -0.10449 -0.03085 0.02661 -0.01069 -0.02242 0.05033 0.02133 0.03860 0.02834 -0.04185 0.00379 0.58812 0.70788 0.00737 0.41598 -0.76102 1.12021 0.17932 -0.46359 -0.06754 -0.23199 0.18922 0.17959 -0.06695 -0.05483 -0.06081 0.01184 -0.11498 -0.09084 -0.33650 0.21540 0.05355 -0.18057 -0.06984 -0.14974 0.17038 -0.03312 0.96112 -1.23381 0.02312 -0.32672 -1.23147 -0.01521 -0.12783 -0.16296 -0.51422 -0.07662 0.18799 -0.02647 -0.18682 -0.14776 -0.05743 0.05408 -0.15062 -0.03725 0.01768 -0.01744 0.04218 -0.01892 -0.00795 0.00000 0.00011 0.00010 0.00009 0.00007 0.00003 -0.00009 0.00006 0.00009 0.10559 -0.11128 -0.03646 -0.01618 -0.15751 0.18260 -0.04413 0.04517 0.03267 0.03418 0.07044 0.00505 0.06557 -0.04622 -0.02499 -0.01408 0.07625 -0.11166 0.00934 0.09859 -0.05867 -0.06991 0.02841 -0.06684 -0.04784 0.00179 0.00829 -0.00774 -0.02720 -0.07693 -0.06373 0.04620 0.01247 -0.03817 -0.08507 -0.07806 -0.01047 -0.01726 -0.26408 -0.15764 0.07571 0.21921 -0.15788 -0.29773 0.01293 -0.88446 0.57825 0.42213 0.04584 -0.46583 -0.10000 0.25909 -0.19927 0.36260 0.19766 0.36552 -0.00953 0.00964 -0.01031 -0.00193 -0.00434 -0.00347 -0.00315 -0.01217 -0.00022 0.00004 0.00091 -0.00026 -0.00040 0.00037 0.00094 0.00102 0.00106 0.00247 0.01797 -0.02277 -0.01667 -0.01348 -0.08170 0.10503 -0.03031 0.02687 0.00877 0.02135 0.05099 0.02139 0.03811 -0.02947 -0.02176 -0.03577 0.59777 -0.69814 0.01724 0.42182 -0.88579 -1.01758 0.18693 -0.44302 0.19507 -0.24604 -0.10363 0.20023 -0.07694 -0.04289 0.05767 0.01164 0.11009 -0.07944 -0.33300 -0.21621 0.05106 -0.18909 -0.05014 0.16457 -0.17734 -0.03499 0.96631 1.24283 -0.12080 0.27826 -1.21065 -0.00740 -0.09635 -0.14052 0.53520 0.08455 0.19324 -0.02879 0.19279 -0.14896 -0.05265 -0.05223 -0.15337 -0.03670 0.01694 -0.01699 -0.04274 -0.01866 -0.00785 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74953 1.22061 0.89561 1.08719 0.82306 0.16340 1.97906 1.97300 1.96923 0.00826 0.01212 0.01434 0.48716 0.39043 0.34050 0.19593 0.18334 0.09558 1.13222 0.85980 0.92003 0.94529 1.15462 1.18539 1.13697 0.47361 0.48730 0.46480 1.13222 0.85980 0.92016 0.94557 1.14413 1.15063 1.18172 0.45861 0.44863 0.51818 1.17412 0.81450 0.70574 0.82324 0.93081 0.92695 0.91876 0.27463 0.25418 0.22784 1.17415 0.81448 0.70205 0.83367 0.92926 0.91629 0.91515 0.27539 0.25151 0.26050 0.50162 0.25234 0.50171 0.25368 0.49988 0.22842 0.50103 0.24651 0.50249 0.26236 0.50109 0.24705 0.47962 0.15553 0.47971 0.15568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si O O C C H H H H H H H H 1.411651 -0.760026 -0.759667 -1.050762 -1.072459 0.246036 0.244604 0.271692 0.252455 0.235144 0.251867 0.364847 0.364617 0.00000 1.16045333e+00 -5.73300449e-02 -2.96888093e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9496 -0.1457 -0.0755 2.9541 -37.1738 -35.5176 -41.1716 5.0830 -0.9637 -0.8743 0.7805 2.4367 -3.2173 5.0830 -0.9637 -0.8743 3.5122 26.5053 8.5106 8.4150 11.0915 3.5491 12.4943 9.2380 2.1985 -0.1392 -315.4391 -226.5238 -218.9174 3.0595 1.3542 10.8386 2.8008 -6.7856 -10.1382 -93.5687 -86.9312 -56.6917 0.9279 2.7068 14.3044 0 -520.590785 3.104E-9 1.826E-5 0.580306,1.8116447,-2.3919507,3.7790626,-0.7164658,-0.6499901 C01 [X(C2H8O2Si1)] 1.1604533 -0.05733 -0.0296888 @ -0.000000871 0.000050788 -0.000034899 -0.000017244 -0.000057992 0.000023648 0.000016399 -0.000029639 -0.000029186 0.000013856 0.000022578 0.000015227 0.000008506 0.000004223 0.000018273 0.000003651 -0.000002046 0.000000467 -0.000006258 0.000004243 -0.000005894 -0.000002607 -0.000006808 -0.000004168 -0.000002733 0.000001852 0.000008972 0.000006694 -0.000000393 0.000007132 0.000004021 0.000005337 -0.000000371 0.000005963 -0.000002805 -0.000009448 -0.000029377 0.000010663 0.000010248 84.1057 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/rA:13SiOOCCHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s4;s5;s5;s5;s2;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000014014 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C2H8O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.1057 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/rA:13SiOOCCHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s4;s5;s5;s5;s2;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4765.inp" -scrdir="/scratch/" chk=000014014-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 000014014 1 2 3 4 5 6 7 8 9 10 11 12 13 28 16 16 12 12 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.000133 0.000035 0.062765 0.021090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.226043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 249.0096166337 74 164 74 25 25 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 84.1057 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/rA:13SiOOCCHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s4;s5;s5;s5;s2;s3;/rC:;;;;;;;;;;;;; 0.000000 1.733254 0.000000 1.733731 2.872688 0.000000 1.876797 2.861552 2.863469 0.000000 1.903078 2.968265 2.967727 3.215344 0.000000 2.496014 3.077172 3.834821 1.103385 3.475396 0.000000 2.496906 3.834349 3.103198 1.103449 3.455549 1.794855 0.000000 2.473402 3.063215 3.042400 1.103416 4.135226 1.786712 1.786619 0.000000 2.517338 3.196410 3.918114 3.460715 1.104934 3.361611 3.784360 4.447806 0.000000 2.531297 3.233638 3.233486 4.154854 1.106452 4.468242 4.454522 4.964011 1.784197 0.000000 2.517637 3.918591 3.195808 3.461699 1.104940 3.815944 3.341150 4.438798 1.788699 1.784650 0.000000 2.423320 0.980754 3.313412 3.811005 3.241782 4.011463 4.737318 4.020672 3.468835 3.177344 4.274337 0.000000 2.422546 3.326804 0.980877 3.811038 3.225981 4.736527 4.026625 4.006855 4.261526 3.163154 3.445063 3.502465 0.000000 C2H8O2Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 84.1057 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/rA:13SiOOCCHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s4;s5;s5;s5;s2;s3;/rC:;;;;;;;;;;;;; 3.4932832 3.2368147 3.1140309 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= 1275 NPrTT= 6014 LenC2= 1258 LenP2D= 4450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 73 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -520.289811447740 -520.331231032860 -0.041419585120 -520.569393468755 -0.238162435895 -520.586014832227 -0.016621363472 -520.590791843667 -0.004777011440 -520.590835788278 -0.000043944611 -520.590837745884 -0.000001957606 -520.590776258854 0.000061487031 -520.590776245428 0.000000013426 -520.590776322646 -0.000000077218 -520.590776333095 -0.000000010449 -520.590776334491 -0.000000001396 -520.590776334524 -0.000000000034 -520.590776334534 -0.000000000009 -520.590776335 14 5.184943087515e+02 -1.729904686939e+03 4.418099852194e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782312. IVT= 36016 IEndB= 36016 NGot= 939524096 MDV= 935636381 LenX= 935636381 LenY= 935630464 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= 2775 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4755808. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.92D-15 2.38D-09 XBig12= 4.75D+01 2.35D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.92D-15 2.38D-09 XBig12= 3.26D+00 4.33D-01. 39 vectors produced by pass 2 Test12= 2.92D-15 2.38D-09 XBig12= 4.69D-03 1.29D-02. 39 vectors produced by pass 3 Test12= 2.92D-15 2.38D-09 XBig12= 9.22D-07 1.61D-04. 16 vectors produced by pass 4 Test12= 2.92D-15 2.38D-09 XBig12= 9.06D-11 2.07D-06. 2 vectors produced by pass 5 Test12= 2.92D-15 2.38D-09 XBig12= 2.34D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 174 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.483 1.488 48.361 -0.142 -0.039 47.858 76.576 1.433 71.027 -0.198 0.434 76.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT136.700S 2017-04-20T12:33:00.000+02:00 -65.49699 -18.74579 -18.74556 -9.88280 -9.87123 -5.11351 -3.52608 -3.52433 -3.52179 -0.90204 -0.88629 -0.64326 -0.62072 -0.49874 -0.45259 -0.37467 -0.36686 -0.36375 -0.34878 -0.33766 -0.30715 -0.27906 -0.26738 -0.24051 -0.23997 0.01528 0.03987 0.06193 0.08890 0.11887 0.12422 0.13888 0.15449 0.15707 0.18635 0.19363 0.20374 0.25184 0.27770 0.27920 0.29237 0.30028 0.36432 0.38561 0.44264 0.46199 0.47163 0.66436 0.67147 0.74060 0.75426 0.82221 0.84520 0.86392 0.88536 0.91496 1.02107 1.03461 1.03995 1.06094 1.10000 1.13318 1.16364 1.33715 1.58567 4.89023 4.90989 4.94488 5.46072 22.58157 22.59249 41.42136 41.48551 142.79132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si O O C C H H H H H H H H 1.411755 -0.760054 -0.759680 -1.050758 -1.072498 0.246030 0.244603 0.271690 0.252448 0.235137 0.251874 0.364850 0.364604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Si O O C C 1.411755 -0.395205 -0.395077 -0.288435 -0.333038 0.00000 -1.15828547e+00 9.62294920e-02 -3.40823839e-03 5.44832037e+01 1.48826263e+00 4.83611862e+01 -1.41920386e-01 -3.89750072e-02 4.78577035e+01 -15.1283 -8.9063 0.0013 0.0017 0.0028 5.8136 70.0197 131.8894 162.5475 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.9623 131.8827 162.5459 178.5272 222.7311 244.1761 276.3833 293.4988 317.6918 594.2370 686.6121 689.4639 733.2985 788.1070 802.7161 843.5143 889.6642 936.5313 950.1476 1317.4053 1326.4366 1438.7498 1443.2601 1446.9506 1453.3968 2984.4970 3004.3425 3082.3681 3094.6588 3111.1502 3111.6423 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