Gaussian 09 GINC-KIMIK2033 CBGUSER 000100924 EM64L-G09RevD.01 25-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 204.16809999999992 0 1 AuxInfo=1/0/N:14,10,11,12,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(10,11,12)/CRV:8.3,9.1/rA:32SiOOOOO1CCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20577.inp" -scrdir="/scratch/" chk=000100924.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 000100924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 28 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 2 3 4 7 10 11 12 9 13 13 8 15 16 9 17 18 19 20 21 22 23 24 25 26 27 28 29 14 30 31 32 1.6781 1.677 1.6775 1.8787 1.4208 1.4202 1.4204 1.421 1.3679 1.2237 1.5302 1.0964 1.0966 1.5233 1.0979 1.098 1.0964 1.0963 1.0955 1.0956 1.0943 1.0944 1.0956 1.0954 1.0954 1.0956 1.0943 1.4986 1.0929 1.0928 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 2 3 3 4 1 1 1 9 1 1 1 8 8 15 7 7 7 9 9 17 5 5 5 8 8 19 2 2 2 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 5 5 6 13 13 13 30 30 31 1 1 1 1 1 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 4 7 4 7 7 10 11 12 13 8 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 6 14 14 30 31 32 31 32 32 109.3078 108.6691 109.3018 108.9361 110.5893 110.0046 119.3684 119.5862 119.5052 115.8258 115.4098 108.3771 107.9706 109.2055 109.164 106.331 111.5949 110.6532 110.6719 109.2192 109.001 105.5036 108.8709 109.3876 109.4716 110.0006 109.9794 109.1161 111.2483 111.2708 108.0581 110.1927 107.966 107.9653 108.0515 111.4328 111.1151 107.9517 107.9085 110.2368 111.1232 111.4815 108.0276 110.2459 107.8822 107.9318 126.0333 109.9153 124.0513 109.8035 109.8105 109.3755 110.6554 108.577 108.5862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 4 7 2 4 7 2 3 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 13 13 13 9 9 1 1 1 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 5 5 5 6 6 6 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 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 9 9 9 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 11 11 11 12 12 12 8 15 16 8 15 16 8 15 16 21 22 23 24 25 26 27 28 29 8 19 20 6 14 9 17 18 9 17 18 9 17 18 5 19 20 5 19 20 5 19 20 30 31 32 30 31 32 -58.8384 59.9336 179.9956 -60.3892 -178.9951 59.9921 59.6286 178.6342 -59.9958 179.9912 -57.2179 57.5691 59.6062 -177.6029 -62.8159 -60.7702 62.0207 176.8077 61.7009 -61.5842 -179.9478 177.337 58.8999 -64.4629 64.7411 -58.6744 -177.1006 -179.9982 -59.7681 59.747 -0.0017 179.9756 -178.0364 60.1236 -56.462 59.614 -62.2259 -178.8116 -56.2533 -178.0932 65.3211 179.3595 59.5088 -60.6999 -57.9762 -177.8269 61.9645 56.8225 -63.0282 176.7632 60.8866 -60.9986 179.9363 -119.1356 118.9793 -0.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38022 LenC2= 6821 LenP2D= 21500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.25D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00061 0.00089 0.00152 0.00328 0.00357 0.00454 0.00634 0.01276 0.01508 0.02112 0.02525 0.03720 0.03783 0.04123 0.04266 0.04846 0.05162 0.05444 0.05541 0.06632 0.07274 0.07359 0.07819 0.08173 0.08513 0.09892 0.09970 0.10014 0.10432 0.10512 0.10529 0.11067 0.11441 0.11987 0.12332 0.12752 0.13547 0.15030 0.15491 0.15745 0.15859 0.15945 0.16001 0.16002 0.16032 0.16165 0.16533 0.16679 0.17063 0.17866 0.18833 0.19472 0.20799 0.21666 0.22428 0.23724 0.24843 0.25094 0.25384 0.29627 0.31199 0.31954 0.33194 0.33810 0.33888 0.33948 0.33986 0.34074 0.34089 0.34120 0.34149 0.34173 0.34192 0.34203 0.34297 0.34318 0.34356 0.34418 0.34495 0.34682 0.34726 0.35961 0.36353 0.38756 0.40683 0.42046 0.42422 0.50589 0.89958 RFO step: Lambda=-9.27858052D-09. 1 2 3 0.00137742 0.00000156 0.00000000 0.00000139 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.25768 3.24727 3.24740 3.57850 2.76482 2.75479 2.75487 2.82115 2.64647 2.36570 2.93089 2.09371 2.09420 2.89058 2.09101 2.09036 2.09055 2.09059 2.09228 2.09248 2.08279 2.08249 2.09459 2.09685 2.09744 2.09391 2.08253 2.86042 2.08494 2.08650 2.07742 1.95434 1.95478 1.84187 1.76589 1.97274 1.97825 2.19005 2.19300 2.19388 2.02557 1.97296 1.89290 1.88347 1.93063 1.92905 1.85000 1.93491 1.92925 1.92786 1.90619 1.90808 1.85575 1.86685 1.89660 1.89627 1.95861 1.95917 1.88472 1.93727 1.94616 1.86566 1.89644 1.90709 1.91078 1.86125 1.95186 1.95166 1.90321 1.89812 1.89645 1.95627 1.94728 1.86154 1.89719 1.89730 1.90290 2.14511 1.92655 2.21152 1.92454 1.91973 1.91473 1.87182 1.91990 1.91271 -1.02071 0.94910 3.10932 -0.93984 -3.02447 1.13765 1.16558 -3.03329 -0.91608 3.13759 -0.99800 0.99879 0.99616 -3.13943 -1.14265 -1.00028 1.14732 -3.13908 1.24451 -0.87261 -2.96041 3.10732 1.02826 -1.10311 0.94804 -1.18431 3.02258 -3.13102 -1.01295 1.03360 -0.00435 3.13295 -3.11467 1.05213 -0.99684 1.04198 -1.07440 -3.12338 -1.00149 -3.11787 1.11634 -3.13565 1.06915 -1.05735 -1.00575 -3.08413 1.07255 1.01811 -1.06028 3.09641 0.95945 -1.10141 3.07661 -2.18664 2.03568 -0.06948 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00012 0.00008 0.00006 0.00000 -0.00009 0.00003 0.00003 0.00006 0.00007 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00011 0.00010 0.00005 -0.00008 -0.00014 0.00045 -0.00023 -0.00019 -0.00005 -0.00009 0.00007 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00010 -0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00008 -0.00010 0.00002 0.00001 0.00013 -0.00014 -0.00034 -0.00024 -0.00028 0.00168 0.00154 0.00172 -0.00024 -0.00020 -0.00034 0.00064 0.00067 0.00073 0.00067 0.00070 0.00075 0.00076 0.00079 0.00084 0.00095 0.00097 0.00092 -0.00254 -0.00261 -0.00259 0.00068 0.00066 0.00065 0.00046 0.00047 0.00047 -0.00017 -0.00032 0.00041 0.00041 0.00041 0.00036 0.00036 0.00036 0.00035 0.00035 0.00034 0.00006 0.00007 0.00003 0.00006 0.00006 0.00002 0.00008 0.00008 0.00004 -0.00270 -0.00270 -0.00247 -0.00286 -0.00285 -0.00263 -0.00003 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00000 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00011 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00002 0.00006 -0.00007 0.00024 0.00024 0.00022 -0.00051 -0.00051 -0.00050 -0.00052 -0.00050 -0.00049 0.00035 0.00033 0.00033 0.00033 0.00030 0.00030 0.00033 0.00031 0.00030 -0.00051 -0.00052 -0.00049 0.00050 0.00051 0.00051 0.00007 0.00009 0.00009 -0.00005 -0.00004 -0.00004 -0.00005 -0.00014 -0.00008 -0.00007 -0.00008 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 0.00003 0.00006 0.00001 0.00002 0.00004 0.00000 0.00003 0.00005 0.00001 -0.00133 -0.00135 -0.00123 -0.00142 -0.00144 -0.00132 -0.00015 0.00009 0.00007 0.00000 -0.00014 0.00004 0.00004 0.00011 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00010 0.00008 0.00004 -0.00007 -0.00015 0.00057 -0.00023 -0.00022 -0.00006 -0.00008 0.00005 0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00005 0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00007 -0.00010 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00013 -0.00015 0.00001 0.00003 0.00019 -0.00022 -0.00010 0.00001 -0.00007 0.00117 0.00103 0.00122 -0.00076 -0.00070 -0.00083 0.00100 0.00100 0.00106 0.00099 0.00100 0.00105 0.00109 0.00109 0.00115 0.00043 0.00045 0.00042 -0.00204 -0.00210 -0.00208 0.00075 0.00075 0.00074 0.00042 0.00043 0.00042 -0.00022 -0.00045 0.00033 0.00034 0.00032 0.00031 0.00032 0.00030 0.00030 0.00031 0.00029 0.00010 0.00012 0.00004 0.00008 0.00010 0.00002 0.00010 0.00013 0.00005 -0.00403 -0.00405 -0.00370 -0.00427 -0.00429 -0.00394 3.25753 3.24736 3.24747 3.57850 2.76468 2.75483 2.75491 2.82126 2.64652 2.36569 2.93090 2.09370 2.09420 2.89057 2.09101 2.09036 2.09054 2.09058 2.09228 2.09248 2.08279 2.08249 2.09460 2.09684 2.09744 2.09391 2.08253 2.86042 2.08489 2.08654 2.07743 1.95433 1.95488 1.84196 1.76593 1.97268 1.97810 2.19062 2.19276 2.19365 2.02551 1.97288 1.89295 1.88350 1.93065 1.92902 1.85001 1.93490 1.92923 1.92786 1.90620 1.90808 1.85578 1.86683 1.89657 1.89622 1.95864 1.95920 1.88474 1.93728 1.94619 1.86568 1.89640 1.90707 1.91078 1.86126 1.95193 1.95155 1.90322 1.89813 1.89645 1.95626 1.94731 1.86153 1.89718 1.89730 1.90290 2.14511 1.92654 2.21152 1.92467 1.91958 1.91474 1.87185 1.92009 1.91249 -1.02080 0.94911 3.10925 -0.93867 -3.02344 1.13887 1.16482 -3.03399 -0.91691 3.13859 -0.99699 0.99984 0.99715 -3.13843 -1.14160 -0.99919 1.14841 -3.13794 1.24494 -0.87216 -2.95998 3.10527 1.02616 -1.10520 0.94879 -1.18356 3.02332 -3.13060 -1.01251 1.03403 -0.00457 3.13249 -3.11434 1.05247 -0.99652 1.04229 -1.07408 -3.12308 -1.00119 -3.11756 1.11663 -3.13556 1.06927 -1.05731 -1.00567 -3.08403 1.07257 1.01821 -1.06015 3.09645 0.95543 -1.10546 3.07291 -2.19091 2.03139 -0.07343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.007701 0.001377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.903573e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 2 3 4 7 10 11 12 9 13 13 8 15 16 9 17 18 19 20 21 22 23 24 25 26 27 28 29 14 30 31 32 1.7239 1.7184 1.7185 1.8937 1.4631 1.4578 1.4578 1.4929 1.4005 1.2519 1.551 1.1079 1.1082 1.5296 1.1065 1.1062 1.1063 1.1063 1.1072 1.1073 1.1022 1.102 1.1084 1.1096 1.1099 1.108 1.102 1.5137 1.1033 1.1041 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 2 3 3 4 1 1 1 9 1 1 1 8 8 15 7 7 7 9 9 17 5 5 5 8 8 19 2 2 2 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 5 5 6 13 13 13 30 30 31 1 1 1 1 1 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 4 7 4 7 7 10 11 12 13 8 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 6 14 14 30 31 32 31 32 32 111.9756 112.0005 105.5316 101.178 113.0299 113.3453 125.4806 125.6495 125.6999 116.0563 113.0422 108.4553 107.9146 110.617 110.5263 105.9971 110.862 110.5376 110.4583 109.2168 109.3248 106.3269 106.9626 108.6672 108.6481 112.2201 112.2522 107.9863 110.9973 111.5069 106.8943 108.6578 109.2682 109.4794 106.6415 111.8333 111.8216 109.0458 108.754 108.6585 112.0862 111.5709 106.6582 108.701 108.7074 109.0283 122.9056 110.3831 126.7108 110.268 109.9924 109.706 107.2475 110.0021 109.5902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 4 7 2 4 7 2 3 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 13 13 13 9 9 1 1 1 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 5 5 5 6 6 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 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 9 9 9 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 10 10 10 11 11 11 12 12 12 8 15 16 8 15 16 8 15 16 21 22 23 24 25 26 27 28 29 8 19 20 6 14 9 17 18 9 17 18 9 17 18 5 19 20 5 19 20 5 19 20 30 31 32 30 31 -58.4821 54.3794 178.1508 -53.8488 -173.2892 65.1828 66.7828 -173.7946 -52.4878 179.7708 -57.181 57.2262 57.0755 -179.8763 -65.4691 -57.3116 65.7366 -179.8562 71.3051 -49.9971 -169.6187 178.0361 58.9147 -63.2038 54.3185 -67.856 173.1813 -179.3944 -58.0375 59.2211 -0.2493 179.5047 -178.4575 60.2829 -57.1149 59.701 -61.5587 -178.9565 -57.381 -178.6406 63.9616 -179.6596 61.2577 -60.5817 -57.6251 -176.7079 61.4527 58.3331 -60.7496 177.411 54.9726 -63.1064 176.2766 -125.285 116.636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16809999999992 AuxInfo=1/0/N:14,10,11,12,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(10,11,12)/CRV:8.3,9.1/rA:32SiOOOOO1CCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678053 0.000000 1.677017 2.736638 0.000000 1.677522 2.726187 2.729895 0.000000 5.282331 6.635917 5.644423 5.672446 0.000000 6.956893 8.008520 7.488084 7.527619 2.310339 0.000000 1.878693 2.903352 2.925371 2.915447 3.760437 5.157880 0.000000 2.887571 4.283035 3.456180 3.454592 2.395802 4.220098 1.530200 0.000000 4.252295 5.427122 4.848704 4.869364 1.421038 2.722190 2.525376 1.523251 0.000000 2.678213 1.420751 3.254354 3.250485 7.909192 9.391679 4.247651 5.520956 6.766846 0.000000 2.679774 3.271586 1.420198 4.062422 5.958926 7.568356 3.417686 3.995091 5.127890 3.807124 0.000000 2.679316 3.249768 4.061918 1.420422 6.016515 7.649678 3.403099 3.997079 5.170755 3.794302 5.305686 0.000000 6.537124 7.785824 6.932855 6.969723 1.367856 1.223675 4.882892 3.666192 2.363036 9.110191 7.125250 7.200927 0.000000 7.602290 8.983562 7.831384 7.870837 2.348078 2.407686 6.105718 4.726940 3.669193 10.247079 8.068695 8.149744 1.498636 0.000000 2.455668 3.086958 3.838011 3.139819 4.060664 5.158870 1.096384 2.155771 2.757581 4.453031 4.398538 3.144521 5.040550 6.338679 0.000000 2.450150 3.083289 3.151884 3.826914 4.036386 5.119285 1.096592 2.155392 2.730453 4.448444 3.164720 4.379585 5.007872 6.309703 1.755193 0.000000 3.100985 4.593243 3.792375 3.089507 2.626808 4.621273 2.175330 1.097916 2.150991 5.717408 4.631180 3.476818 3.924364 4.789767 2.515135 3.072817 0.000000 3.070593 4.574998 3.060232 3.750871 2.614445 4.615283 2.175629 1.098001 2.148255 5.691495 3.458849 4.598618 3.913944 4.775122 3.073372 2.535357 1.747996 0.000000 4.531260 5.528088 4.972108 5.461860 2.062984 2.693410 2.767112 2.159837 1.096420 6.892268 4.943931 5.866999 2.640442 4.011948 3.106719 2.516373 3.062215 2.501493 0.000000 4.560044 5.555183 5.467887 5.025690 2.063959 2.694134 2.776284 2.159501 1.096330 6.925071 5.847822 5.022616 2.641532 4.013484 2.555679 3.079072 2.497308 3.059727 1.786441 0.000000 2.956155 2.084907 2.917925 3.664936 8.141039 9.723279 4.625531 5.773422 7.076838 1.095516 3.285885 4.506232 9.374248 10.445523 5.053993 4.726113 6.032927 5.735157 7.134231 7.390551 0.000000 2.955616 2.085225 3.657169 2.912398 8.154255 9.747684 4.625428 5.773082 7.089021 1.095573 4.506901 3.279419 9.394043 10.464710 4.732901 5.049903 5.760979 5.996955 7.370692 7.185620 1.796945 0.000000 3.596602 2.044491 4.230563 4.221369 8.679697 9.987166 4.937297 6.325408 7.454091 1.094315 4.567548 4.543976 9.816105 11.027445 5.004636 5.001519 6.584921 6.565482 7.497786 7.527789 1.771229 1.771267 0.000000 3.596551 4.225461 2.043971 4.767426 6.535508 8.226934 4.402424 4.756104 5.880779 4.528271 1.094367 6.103242 7.696152 8.497796 5.421721 4.179416 5.329415 4.032992 5.690772 6.695890 3.805925 5.161623 5.297797 0.000000 2.940244 2.919201 2.086690 4.423213 6.735869 8.169069 3.793432 4.686797 5.751980 3.297148 1.095550 5.544519 7.853735 8.903336 4.622196 3.397847 5.355803 4.327593 5.484668 6.352748 2.729463 4.179802 3.859551 1.771139 0.000000 2.978343 3.720921 2.082710 4.451731 5.181377 6.643272 3.053942 3.459421 4.362444 4.548351 1.095390 5.594082 6.256245 7.232367 4.082826 2.587353 4.281706 2.880554 4.031725 5.153614 4.196435 5.272607 5.249831 1.770523 1.797307 0.000000 2.979809 3.701380 4.454086 2.083019 5.254002 6.743582 3.038509 3.464211 4.418120 4.537511 5.596212 1.095409 6.349907 7.330619 2.562120 4.062947 2.888031 4.258712 5.190647 4.120908 5.271261 4.193497 5.228192 6.457880 5.901954 5.674247 0.000000 2.938382 2.891910 4.420072 2.087503 6.789650 8.248785 3.779262 4.688405 5.792343 3.279582 5.542853 1.095586 7.926308 8.980918 3.382235 4.599880 4.343144 5.325384 6.368255 5.563347 4.172655 2.725650 3.828517 6.399037 5.566139 5.898760 1.797451 0.000000 3.596168 4.203586 4.767215 2.043812 6.603332 8.323223 4.388163 4.758710 5.929131 4.514054 6.103343 1.094301 7.786427 8.596945 4.157191 5.404381 4.052237 5.294488 6.720916 5.775097 5.163322 3.794493 5.271271 6.795090 6.400791 6.455861 1.770189 1.770889 0.000000 7.645609 9.085995 7.953986 7.677614 2.622191 3.102200 6.263473 4.834801 3.965687 10.302361 8.372761 7.862571 2.133089 1.092879 6.429038 6.644966 4.645584 4.956494 4.555601 4.190219 10.542882 10.405619 11.122484 8.807904 9.237020 7.635872 7.033785 8.754433 8.184291 0.000000 7.628830 9.069363 7.620390 7.972519 2.623112 3.101403 6.259571 4.835760 3.966149 10.280323 7.765119 8.430972 2.133100 1.092775 6.668635 6.402028 4.975252 4.631930 4.188337 4.557294 10.363973 10.535342 11.101947 8.066311 8.659531 6.924191 7.713870 9.290221 8.881927 1.797523 0.000000 8.566631 9.882630 8.834122 8.877554 3.284838 2.546781 6.983424 5.679807 4.479686 11.182360 9.002898 9.092269 2.128426 1.093878 7.143299 7.110470 5.788566 5.775666 4.691738 4.692757 11.405693 11.428562 11.920050 9.443596 9.799788 8.116902 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-0.00869 -0.00481 0.00011 -0.01673 0.02795 -0.01081 -0.00002 0.01482 0.00162 0.01907 0.00219 0.00998 0.00315 0.00597 -0.00266 0.00061 -0.00578 -0.00006 -0.00009 0.01629 -0.18651 -0.05734 -0.00077 -0.06353 -0.00071 -0.03655 -0.00421 0.00001 0.00006 -0.00519 -0.00034 0.00471 0.00040 -0.00462 0.00051 -0.05564 -0.09400 0.07324 0.05116 -0.47596 0.25054 -0.00286 -0.37195 0.06566 0.35419 -0.02915 -0.31323 -0.53606 -0.22357 0.88332 0.07890 -0.01744 -0.26965 0.92210 0.51581 -0.81581 -0.13578 -1.06309 0.04153 0.52958 0.05959 0.22858 -0.09335 0.01170 0.00697 0.41524 0.37916 -0.29927 0.68151 0.03282 0.44549 -0.35411 -0.05016 -0.00920 -0.00628 -0.11082 -0.24190 0.00398 -0.01542 -0.00115 -0.11355 0.49398 0.09619 -0.01835 -0.16561 0.17425 0.02279 0.00516 0.08819 -0.08559 -0.00657 -0.00883 -0.66343 0.41561 -0.51763 -0.11519 -0.00245 -0.00519 0.20755 -0.13174 -0.02719 0.12699 0.16888 0.39028 -0.61185 0.09009 0.38981 -1.04759 -0.82897 0.31494 0.00315 0.62235 0.02595 -0.26551 -0.10069 -0.41265 0.00852 -0.38219 0.01498 -0.35003 -0.03933 -1.14893 -0.29280 1.78855 0.22592 -0.00849 0.00339 0.00210 -0.00786 0.00632 0.00294 -0.07811 0.02478 0.58497 0.09468 0.02266 0.00205 -0.27329 0.10305 -0.00016 0.00938 -0.00576 -0.00022 -0.01038 -0.06702 0.00754 -0.00367 0.00056 0.00242 -0.05546 -0.12246 0.01217 0.00341 0.00455 -0.01139 -0.03649 0.00703 -0.00204 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74952 1.22060 0.89611 1.08441 0.82947 0.07064 1.97757 1.97455 1.97146 0.00888 0.01085 0.01337 0.46887 0.41570 0.36910 0.15067 0.07116 0.12707 1.13217 0.85971 0.91559 0.93247 0.99305 1.28765 1.20815 0.22166 0.53385 0.48842 1.13215 0.85974 0.91558 0.93045 1.29445 0.99503 1.20199 0.53531 0.22117 0.47551 1.13215 0.85974 0.91532 0.93043 1.29489 0.99441 1.20242 0.53624 0.22126 0.47553 1.13231 0.85934 0.94979 0.86669 1.00184 1.26457 1.19401 0.11915 0.45484 0.37190 1.13249 0.85920 0.97549 0.84279 1.29779 1.00751 1.09187 0.42822 0.37622 0.21606 1.17413 0.81433 0.69594 0.79761 0.90969 0.92042 0.91023 0.23083 0.29914 0.20697 1.17423 0.81422 0.72198 0.61058 0.84364 0.94504 0.89437 0.03103 0.19755 0.11634 1.17432 0.81415 0.74694 0.59320 0.79382 0.98219 0.84729 0.00850 0.21307 0.08494 1.17428 0.81439 0.74601 0.65589 0.72324 0.97274 0.96524 0.06196 0.19319 0.20545 1.17429 0.81440 0.74566 0.65738 0.96702 0.75456 0.93879 0.18444 0.08667 0.19947 1.17429 0.81440 0.74560 0.65731 0.96801 0.75391 0.93819 0.18581 0.08641 0.19910 1.17458 0.81405 0.81183 0.19121 0.83697 0.72779 0.90294 0.06586 0.15401 0.05778 1.17413 0.81429 0.72839 0.70152 0.91196 0.94151 0.91102 0.18242 0.21277 0.18494 0.51006 0.23485 0.51006 0.23679 0.51486 0.25513 0.51484 0.25592 0.51761 0.26396 0.51763 0.26292 0.51838 0.25782 0.51829 0.25722 0.51806 0.24934 0.51740 0.24123 0.51873 0.25810 0.51997 0.26869 0.52002 0.26917 0.51866 0.25781 0.51750 0.24168 0.50792 0.24594 0.50795 0.24589 0.50845 0.24785 1.1851 0.0252 0.0842 1.1884 -91.3067 -80.3622 -104.1548 0.1307 15.0929 -0.0823 0.6345 11.5790 -12.2135 0.1307 15.0929 -0.0823 0.9451 0.1943 -1.4780 -2.3809 -0.3230 -48.1147 -24.3975 -0.0741 -2.0934 0.4585 -5327.9380 -793.2396 -465.6592 2.9086 348.7307 -0.1744 -0.3482 -4.1969 -0.1609 -1020.3794 -1151.9547 -216.4682 -0.2715 -17.0635 0.2885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16809999999992 AuxInfo=1/0/N:14,10,11,12,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(10,11,12)/CRV:8.3,9.1/rA:32SiOOOOO1CCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.723890 0.000000 1.718382 2.853366 0.000000 1.718450 2.853840 2.655337 0.000000 5.305038 6.672281 5.685149 5.708431 0.000000 6.998098 8.046044 7.564859 7.614481 2.330948 0.000000 1.893660 2.882012 3.014102 3.019616 3.823106 5.210570 0.000000 2.879333 4.279259 3.485981 3.495310 2.429182 4.246952 1.550960 0.000000 4.255259 5.417222 4.901094 4.931124 1.492887 2.751642 2.536721 1.529629 0.000000 2.835542 1.463080 3.509612 3.477801 8.049206 9.499822 4.310556 5.628657 6.845588 0.000000 2.828054 3.471118 1.457770 4.077822 6.182617 7.858077 3.695367 4.199073 5.382112 4.037260 0.000000 2.828790 3.577739 4.078564 1.457817 5.997307 7.735878 3.596810 4.031548 5.238597 4.162621 5.469638 0.000000 6.603299 7.862759 7.017139 7.054739 1.400454 1.251873 4.981342 3.732185 2.454934 9.278238 7.402464 7.241970 0.000000 7.664185 9.065019 7.895113 7.928675 2.393559 2.474645 6.214087 4.806294 3.780444 10.434399 8.301153 8.119645 1.513672 0.000000 2.478273 3.048527 3.928906 3.284639 4.151675 5.242023 1.107943 2.200718 2.793219 4.460488 4.686884 3.414546 5.170268 6.477978 0.000000 2.470848 3.040341 3.267655 3.927962 4.142408 5.210257 1.108201 2.199755 2.773525 4.466978 3.499336 4.613139 5.149971 6.462335 1.769857 0.000000 3.082912 4.593059 3.789991 3.106895 2.637982 4.641196 2.198634 1.106516 2.162946 5.837482 4.781898 3.407033 3.971176 4.849245 2.559506 3.117581 0.000000 3.053762 4.572808 3.064852 3.752685 2.645423 4.636908 2.197363 1.106172 2.164081 5.823364 3.598567 4.587943 3.971481 4.849221 3.117190 2.572545 1.770923 0.000000 4.590531 5.567042 5.091821 5.573946 2.123620 2.693138 2.823707 2.200783 1.106270 7.008031 5.276811 6.025148 2.710600 4.101617 3.180092 2.604892 3.102150 2.539391 0.000000 4.605840 5.576755 5.561239 5.154510 2.123391 2.705829 2.818775 2.201199 1.106292 7.013090 6.151110 5.170494 2.718877 4.111637 2.620738 3.142381 2.542929 3.103367 1.789845 0.000000 3.207925 2.127759 3.316352 3.984284 8.402706 9.922442 4.773489 5.998018 7.258221 1.107185 3.542652 4.921763 9.653309 10.760868 5.135441 4.797485 6.289622 5.994792 7.331715 7.571090 0.000000 3.067143 2.134143 3.774492 3.114506 8.296542 9.886061 4.706868 5.883059 7.189496 1.107291 4.583879 3.636966 9.573938 10.651716 4.794568 5.090087 5.885362 6.106030 7.505759 7.319530 1.798991 0.000000 3.707515 2.071861 4.520299 4.389593 8.718709 9.976209 4.905547 6.340031 7.421905 1.102165 4.907416 4.848363 9.875823 11.112115 4.877003 4.947218 6.597506 6.635100 7.518396 7.476871 1.801666 1.804107 0.000000 3.702909 4.437208 2.063890 4.671317 6.707227 8.491861 4.642350 4.910024 6.102932 4.810320 1.102007 6.117132 7.928269 8.671582 5.668497 4.511396 5.401874 4.140800 6.020535 6.956493 4.172420 5.235798 5.727510 0.000000 3.125770 3.175467 2.134368 4.481622 7.023160 8.545220 4.121804 4.934435 6.067195 3.493821 1.108410 5.810579 8.207652 9.205636 4.977924 3.789902 5.549893 4.492646 5.884900 6.731056 2.834279 4.209172 4.232323 1.800051 0.000000 3.156094 3.881512 2.135150 4.570707 5.521591 7.026296 3.408914 3.773988 4.725299 4.719063 1.109606 5.870487 6.639806 7.575222 4.452077 2.985541 4.554075 3.116352 4.451221 5.561645 4.352627 5.361232 5.486653 1.797753 1.801874 0.000000 3.100551 3.960169 4.482025 2.138672 5.224830 6.823329 3.227958 3.490994 4.479847 4.824123 5.805063 1.109915 6.382658 7.295055 2.850869 4.295739 2.793767 4.245825 5.342105 4.264551 5.624526 4.478116 5.424748 6.523977 6.219244 6.005867 0.000000 3.185990 3.367761 4.576875 2.130907 6.842601 8.410488 4.052292 4.794705 5.930336 3.726324 5.880058 1.108050 8.040239 9.015843 3.692425 4.950904 4.311144 5.411224 6.629717 5.752712 4.633546 3.120420 4.222882 6.598992 6.022617 6.336911 1.802313 0.000000 3.700953 4.544087 4.667278 2.064162 6.479287 8.335194 4.537917 4.720473 5.932099 4.949777 6.113706 1.102027 7.725414 8.437915 4.425240 5.585287 3.924434 5.174726 6.801756 5.895408 5.626415 4.257273 5.679663 6.615458 6.528095 6.585067 1.797496 1.799578 0.000000 7.648773 9.120702 7.932581 7.670762 2.629942 3.204715 6.334112 4.872073 4.056975 10.443230 8.510575 7.744433 2.159980 1.103301 6.544850 6.759748 4.661959 4.975035 4.628481 4.297151 10.816114 10.546035 11.158007 8.856915 9.446625 7.902089 6.917635 8.682399 7.936766 0.000000 7.706182 9.168235 7.693932 8.033985 2.688315 3.159818 6.385328 4.934894 4.092827 10.498258 7.980469 8.403943 2.157107 1.104127 6.823335 6.567441 5.059720 4.726026 4.291037 4.669571 10.714186 10.739896 11.235538 8.230918 8.934122 7.236199 7.685002 9.343749 8.703096 1.777288 0.000000 8.641624 9.975884 8.922946 8.944322 3.336613 2.633835 7.100404 5.764898 4.593840 11.372804 9.279036 9.072892 2.149862 1.099324 7.285560 7.280823 5.844524 5.862360 4.794690 4.781900 11.721964 11.620267 12.002650 9.669843 10.153300 8.502050 8.197178 9.932690 9.407074 1.804309 1.800433 0.000000 1.0668095 0.2070314 0.1965100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 180 180 180 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38022 LenC2= 6780 LenP2D= 21237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.87D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -979.884189381312 -980.027162359698 -0.142972978386 -980.169312157711 -0.142149798013 -979.091044198005 1.078267959706 -980.174237427959 -1.083193229954 -980.295819218949 -0.121581790990 -980.296656349828 -0.000837130878 -980.297122231219 -0.000465881391 -980.297158706364 -0.000036475145 -980.297161064105 -0.000002357741 -980.297176493759 -0.000015429654 -980.297176670125 -0.000000176366 -980.297176720585 -0.000000050461 -980.297176852943 -0.000000132358 -980.297176877365 -0.000000024422 -980.297176877954 -0.000000000589 -980.297176878018 -0.000000000064 -980.297176878028 -0.000000000010 -980.297176878 18 9.771726375649e+02 -4.454721778685e+03 1.423749474682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.66259356e-01 9.90379724e-03 3.31120129e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028470609 -0.002099476 0.006113934 -0.009054452 0.000334632 0.021928782 0.005171528 -0.007432226 -0.023834311 0.004971074 0.007323129 -0.024507984 -0.004122728 -0.000264208 -0.023344774 0.000547503 0.000267983 0.044216415 0.001929591 0.000805796 0.005128017 -0.000422340 0.000328789 -0.008829573 0.029379027 -0.000392828 0.016060417 0.022439293 0.000291336 0.006019427 0.001240633 0.018591755 -0.002163853 0.001942920 -0.018244452 -0.002396964 -0.020380974 0.000040983 -0.033260727 -0.007845347 -0.000008658 0.000751994 0.000640248 -0.005324261 0.006090387 0.000059942 0.005327720 0.006309112 0.000078040 -0.005225782 -0.003348301 0.000127610 0.005220436 -0.003546917 -0.000918029 0.003954444 0.007157481 -0.001187679 -0.003838629 0.007268392 0.003440433 0.004768223 -0.006754347 0.003488762 -0.004486708 -0.006871026 0.003274941 0.000004085 0.005381665 0.000643930 0.003687950 -0.004453337 0.003541372 0.002615405 0.008356358 -0.007329801 0.003563705 0.005936541 -0.007205165 -0.003723769 0.005970160 0.003594212 -0.002345692 0.008354915 0.000761361 -0.003748826 -0.004520483 0.001620541 -0.002647560 -0.007664736 0.001680207 0.002593020 -0.007716689 -0.003636044 0.000063684 0.002170027 0.044216415 0.010439927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -980.316125121291 -980.316138969600 -0.000013848310 -980.316138820202 0.000000149398 -980.316139078780 -0.000000258578 -980.316139086061 -0.000000007281 -980.316139095571 -0.000000009510 -980.316139095652 -0.000000000080 -980.316139095641 0.000000000011 -980.316139096 8 9.760282558720e+02 -4.404022971879e+03 1.399415441606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.524588 -18.802617 -18.759063 -18.756654 -18.754011 -18.753091 -10.028921 -9.955124 -9.945876 -9.945071 -9.942358 -9.910131 -9.907739 -9.901304 -5.139847 -3.551844 -3.551041 -3.548561 -1.004337 -0.927336 -0.924413 -0.901539 -0.899979 -0.730689 -0.687166 -0.641290 -0.624057 -0.615204 -0.611582 -0.547500 -0.510848 -0.479952 -0.446997 -0.437522 -0.430587 -0.426702 -0.411073 -0.409276 -0.399056 -0.396895 -0.390260 -0.385286 -0.384755 -0.374205 -0.371397 -0.370127 -0.362958 -0.337300 -0.329292 -0.314631 -0.304529 -0.298515 -0.279019 -0.264809 -0.255452 -0.237263 -0.232750 -0.230156 -0.224994 -0.222522 -0.043959 0.002803 0.036302 0.045377 0.050268 0.063193 0.084643 0.093575 0.102713 0.105968 0.108610 0.123644 0.130037 0.133140 0.139915 0.147168 0.149180 0.157649 0.159518 0.163300 0.167208 0.168833 0.172123 0.174248 0.177699 0.183443 0.197396 0.201530 0.208244 0.211329 0.232410 0.239982 0.241484 0.244684 0.259328 0.266193 0.272039 0.272986 0.276787 0.278143 0.293087 0.295785 0.307222 0.325552 0.334902 0.342750 0.348040 0.376319 0.395261 0.403726 0.421184 0.426826 0.443564 0.448044 0.477168 0.482650 0.496339 0.501553 0.541386 0.564668 0.638129 0.670513 0.691887 0.720530 0.726056 0.748027 0.770462 0.793796 0.811774 0.829968 0.834058 0.835860 0.852961 0.859759 0.870665 0.879023 0.897569 0.925273 0.951852 0.959190 1.000213 1.012686 1.024835 1.032816 1.043152 1.050429 1.054411 1.063667 1.078171 1.087200 1.091432 1.098136 1.112251 1.128264 1.152571 1.161821 1.185900 1.208045 1.244376 1.274469 1.384635 1.562848 1.601385 1.627901 1.701242 1.718878 4.940688 5.004631 5.020503 5.563474 22.368072 22.478176 22.508781 22.512120 22.514572 22.596051 22.610805 22.652185 41.488415 41.494026 41.504215 41.520105 41.555170 142.911293 92.156701 29.115963 29.117333 29.118869 29.118707 29.118724 15.958357 15.958836 15.960278 15.960288 15.960144 15.957634 15.954915 15.956401 13.064916 12.100025 12.098940 12.103119 2.487099 2.815917 2.532986 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2.789212 2.836899 3.058444 2.998512 3.071848 2.927119 2.913473 2.966759 2.679047 2.763115 2.617411 2.544236 2.660530 2.568416 2.709389 2.615973 2.611032 2.615243 2.747294 2.711851 2.729297 2.664072 2.695082 2.849658 2.761196 3.009163 2.914905 2.809324 2.984860 4.985501 4.981450 5.100856 5.233976 5.159831 9.667445 9.695854 9.698481 22.189929 57.405248 57.393339 57.398837 57.394064 57.390675 57.398346 57.390569 57.376874 105.849508 105.850242 105.849483 105.845172 105.844367 369.882919 9.760282558720D+02 PT5929.600S 2017-07-25T02:59:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Si O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H 1.590009 -0.572722 -0.561382 -0.562388 -0.214448 -0.227629 -0.959280 -0.348972 -0.258420 -0.512377 -0.522699 -0.523026 0.262966 -0.762944 0.255090 0.253155 0.230008 0.229243 0.218426 0.219453 0.223801 0.224491 0.232602 0.241372 0.223167 0.211339 0.210804 0.223533 0.240823 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0.18030 -0.30968 0.35709 0.48468 -0.85327 -0.04773 0.22964 0.30543 1.91622 -0.04832 -0.09740 0.05501 0.04593 -0.01286 -0.01329 0.04662 0.55562 0.11140 0.01171 0.00094 -0.22088 0.05887 -0.00712 0.00630 -0.00185 0.00387 -0.00926 -0.06602 0.00557 0.00321 -0.00068 0.00041 -0.06791 -0.10845 0.00790 0.00348 -0.00138 -0.00973 -0.03499 0.00472 -0.00174 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74952 1.22060 0.89618 1.08485 0.82671 0.10806 1.97621 1.97265 1.97093 0.00970 0.01190 0.01324 0.45063 0.39325 0.37113 0.16842 0.10298 0.12008 1.13226 0.85967 0.92014 0.93645 0.97487 1.27956 1.19449 0.24955 0.54472 0.50056 1.13224 0.85969 0.92010 0.93517 1.29030 0.96953 1.19507 0.54532 0.23670 0.49435 1.13224 0.85969 0.92034 0.93437 1.28400 0.96975 1.20100 0.54140 0.23633 0.49698 1.13243 0.85927 0.95356 0.89196 0.98373 1.25648 1.17101 0.15512 0.46637 0.38720 1.13254 0.85916 0.97696 0.85803 1.30040 1.00787 1.06615 0.44132 0.38445 0.22272 1.17419 0.81434 0.69627 0.80332 0.89408 0.91599 0.90200 0.22207 0.30330 0.20597 1.17426 0.81424 0.72160 0.62246 0.83645 0.94189 0.88823 0.03334 0.19197 0.11257 1.17445 0.81412 0.74743 0.62251 0.77347 0.97389 0.82584 0.02311 0.21388 0.08721 1.17437 0.81442 0.74686 0.66367 0.68955 0.96217 0.96962 0.05479 0.19574 0.20549 1.17437 0.81443 0.74571 0.66508 0.95670 0.70613 0.95922 0.18947 0.06527 0.21260 1.17437 0.81444 0.74557 0.66617 0.95363 0.70719 0.96168 0.18640 0.06594 0.21519 1.17470 0.81406 0.81388 0.22031 0.81889 0.71302 0.88960 0.06002 0.16446 0.04588 1.17417 0.81432 0.72694 0.71435 0.90863 0.93740 0.89903 0.18496 0.21354 0.17726 0.50483 0.23921 0.50461 0.23895 0.51109 0.26332 0.51061 0.25770 0.51233 0.26376 0.51246 0.26444 0.51393 0.26976 0.51295 0.26558 0.51396 0.25683 0.51366 0.24724 0.51356 0.27161 0.51394 0.27947 0.51406 0.28170 0.51368 0.26846 0.51360 0.24681 0.50341 0.24873 0.50293 0.24890 0.50552 0.24969 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Si O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H 1.552963 -0.592274 -0.578455 -0.576084 -0.257128 -0.249610 -0.931519 -0.337017 -0.255919 -0.476682 -0.488988 -0.490586 0.285184 -0.750593 0.255963 0.256439 0.225584 0.231694 0.223912 0.223103 0.216310 0.221472 0.229206 0.239099 0.214836 0.206590 0.204243 0.217853 0.239589 0.247852 0.248166 0.244795 0.00000 5.10653977e-01 -3.23538994e-02 -2.02217189e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2980 -0.0822 -0.0514 1.3016 -89.7973 -79.0448 -103.1007 0.6737 16.4641 -0.1153 0.8503 11.6028 -12.4530 0.6737 16.4641 -0.1153 6.2946 0.1378 -8.6000 3.5746 0.6588 -51.6262 -21.5486 -1.3886 -9.0861 -0.5592 -5353.8076 -821.8894 -551.4176 -14.4284 422.2480 -33.3560 -3.1001 3.0829 -4.0561 -1039.9092 -1172.2979 -226.7157 -7.3505 -29.7440 -14.7242 0 -980.3161391 7.09E-9 1.004E-5 0.6321526,8.6263841,-9.2585367,0.5008834,12.2406348,-0.0857357 C01 [X(C8H18O5Si1)] 0.510654 -0.0323539 -0.0202217 @ 0.000001663 0.000006221 0.000003522 0.000017973 -0.000002013 -0.000016438 0.000006693 0.000002394 0.000009550 -0.000009279 -0.000005382 -0.000003573 -0.000045086 -0.000004872 -0.000022563 -0.000005242 0.000006883 0.000010851 0.000001189 0.000000598 0.000000109 -0.000004338 0.000000607 -0.000004627 0.000041807 -0.000003643 0.000042364 -0.000016369 -0.000001582 0.000002316 -0.000009418 0.000003356 -0.000000915 0.000006746 0.000008150 -0.000005208 0.000027574 -0.000010467 -0.000007383 -0.000002560 -0.000015150 0.000003921 -0.000000319 -0.000001829 -0.000003003 0.000000358 -0.000003454 0.000001758 0.000000818 0.000000523 0.000001285 -0.000002183 -0.000000468 0.000002236 -0.000002100 -0.000002844 -0.000002011 -0.000004236 -0.000000260 -0.000003075 0.000002073 0.000001634 -0.000004445 0.000000584 0.000002728 -0.000006239 0.000002295 0.000001273 -0.000005080 -0.000005303 0.000002737 0.000001746 -0.000000913 -0.000000467 -0.000002251 0.000000088 0.000000071 0.000004430 0.000000666 0.000001299 -0.000006481 -0.000000169 0.000001398 -0.000004247 0.000001772 0.000002235 -0.000005172 0.000003523 0.000007180 0.000001118 -0.000008069 0.000006487 0.000011233 -0.000000237 -0.000003345 0.000006271 204.16809999999992 AuxInfo=1/0/N:14,10,11,12,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(10,11,12)/CRV:8.3,9.1/rA:32SiOOOOO1CCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000100924 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H18O5Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.16809999999992 0 1 AuxInfo=1/0/N:14,10,11,12,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(10,11,12)/CRV:8.3,9.1/rA:32SiOOOOO1CCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22154.inp" -scrdir="/scratch/" chk=000100924-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 000100924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 28 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000017 0.103718 0.030312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.464432e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.2630993876 184 420 184 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16809999999992 AuxInfo=1/0/N:14,10,11,12,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(10,11,12)/CRV:8.3,9.1/rA:32SiOOOOO1CCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.723891 0.000000 1.718383 2.853366 0.000000 1.718450 2.853840 2.655337 0.000000 5.305039 6.672281 5.685148 5.708431 0.000000 6.998098 8.046044 7.564859 7.614482 2.330948 0.000000 1.893661 2.882013 3.014102 3.019616 3.823105 5.210570 0.000000 2.879334 4.279260 3.485980 3.495310 2.429182 4.246953 1.550960 0.000000 4.255259 5.417222 4.901094 4.931123 1.492887 2.751642 2.536720 1.529629 0.000000 2.835542 1.463080 3.509612 3.477801 8.049207 9.499822 4.310557 5.628658 6.845588 0.000000 2.828054 3.471118 1.457770 4.077822 6.182617 7.858078 3.695367 4.199073 5.382112 4.037259 0.000000 2.828790 3.577740 4.078564 1.457818 5.997308 7.735878 3.596811 4.031548 5.238597 4.162621 5.469638 0.000000 6.603300 7.862759 7.017139 7.054739 1.400454 1.251874 4.981342 3.732186 2.454934 9.278239 7.402465 7.241971 0.000000 7.664186 9.065019 7.895112 7.928675 2.393559 2.474645 6.214086 4.806294 3.780444 10.434399 8.301153 8.119645 1.513671 0.000000 2.478273 3.048527 3.928906 3.284639 4.151675 5.242024 1.107943 2.200719 2.793219 4.460488 4.686884 3.414546 5.170268 6.477978 0.000000 2.470848 3.040341 3.267655 3.927962 4.142408 5.210258 1.108201 2.199755 2.773525 4.466978 3.499336 4.613140 5.149971 6.462335 1.769857 0.000000 3.082913 4.593059 3.789991 3.106895 2.637982 4.641196 2.198634 1.106516 2.162945 5.837483 4.781898 3.407034 3.971176 4.849245 2.559506 3.117581 0.000000 3.053763 4.572809 3.064852 3.752685 2.645423 4.636908 2.197363 1.106172 2.164081 5.823364 3.598568 4.587944 3.971481 4.849220 3.117190 2.572544 1.770923 0.000000 4.590531 5.567042 5.091820 5.573946 2.123620 2.693139 2.823706 2.200783 1.106271 7.008031 5.276812 6.025149 2.710600 4.101617 3.180093 2.604892 3.102150 2.539390 0.000000 4.605839 5.576755 5.561238 5.154509 2.123391 2.705830 2.818774 2.201199 1.106293 7.013090 6.151110 5.170494 2.718877 4.111637 2.620738 3.142381 2.542929 3.103366 1.789845 0.000000 3.207925 2.127758 3.316353 3.984284 8.402706 9.922442 4.773489 5.998018 7.258221 1.107184 3.542652 4.921763 9.653309 10.760868 5.135440 4.797484 6.289622 5.994792 7.331715 7.571089 0.000000 3.067142 2.134143 3.774492 3.114505 8.296542 9.886061 4.706868 5.883059 7.189496 1.107291 4.583879 3.636966 9.573938 10.651715 4.794567 5.090086 5.885362 6.106030 7.505759 7.319529 1.798990 0.000000 3.707515 2.071861 4.520300 4.389594 8.718709 9.976210 4.905548 6.340032 7.421905 1.102165 4.907416 4.848364 9.875823 11.112115 4.877002 4.947218 6.597507 6.635100 7.518396 7.476871 1.801665 1.804107 0.000000 3.702910 4.437209 2.063891 4.671318 6.707228 8.491862 4.642350 4.910024 6.102933 4.810320 1.102008 6.117133 7.928270 8.671583 5.668498 4.511397 5.401874 4.140801 6.020536 6.956494 4.172421 5.235798 5.727511 0.000000 3.125770 3.175467 2.134368 4.481622 7.023160 8.545220 4.121804 4.934434 6.067195 3.493821 1.108409 5.810580 8.207652 9.205636 4.977923 3.789901 5.549892 4.492646 5.884900 6.731056 2.834279 4.209172 4.232323 1.800051 0.000000 3.156095 3.881512 2.135150 4.570706 5.521591 7.026296 3.408913 3.773987 4.725299 4.719062 1.109606 5.870487 6.639806 7.575222 4.452076 2.985541 4.554075 3.116352 4.451220 5.561645 4.352627 5.361231 5.486653 1.797753 1.801874 0.000000 3.100551 3.960169 4.482025 2.138673 5.224830 6.823330 3.227959 3.490994 4.479847 4.824123 5.805062 1.109915 6.382659 7.295055 2.850869 4.295738 2.793767 4.245826 5.342105 4.264551 5.624525 4.478115 5.424748 6.523978 6.219244 6.005867 0.000000 3.185989 3.367760 4.576875 2.130907 6.842601 8.410488 4.052292 4.794705 5.930335 3.726324 5.880058 1.108050 8.040240 9.015843 3.692425 4.950903 4.311144 5.411224 6.629717 5.752712 4.633545 3.120419 4.222882 6.598992 6.022616 6.336911 1.802313 0.000000 3.700953 4.544088 4.667278 2.064163 6.479288 8.335195 4.537918 4.720474 5.932099 4.949777 6.113707 1.102026 7.725415 8.437915 4.425241 5.585287 3.924435 5.174727 6.801757 5.895408 5.626415 4.257273 5.679664 6.615459 6.528095 6.585067 1.797496 1.799578 0.000000 7.648773 9.120703 7.932580 7.670762 2.629942 3.204715 6.334111 4.872073 4.056975 10.443230 8.510576 7.744433 2.159980 1.103301 6.544851 6.759748 4.661959 4.975035 4.628481 4.297151 10.816114 10.546035 11.158007 8.856916 9.446625 7.902089 6.917636 8.682399 7.936766 0.000000 7.706182 9.168235 7.693931 8.033985 2.688315 3.159818 6.385328 4.934894 4.092827 10.498258 7.980469 8.403943 2.157106 1.104128 6.823335 6.567441 5.059720 4.726026 4.291037 4.669571 10.714185 10.739896 11.235538 8.230918 8.934121 7.236199 7.685003 9.343749 8.703097 1.777288 0.000000 8.641624 9.975885 8.922946 8.944322 3.336613 2.633836 7.100404 5.764899 4.593841 11.372805 9.279037 9.072893 2.149862 1.099324 7.285561 7.280823 5.844524 5.862360 4.794690 4.781901 11.721964 11.620268 12.002650 9.669844 10.153300 8.502050 8.197179 9.932690 9.407074 1.804309 1.800434 0.000000 C8H18O5Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16809999999992 AuxInfo=1/0/N:14,10,11,12,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(10,11,12)/CRV:8.3,9.1/rA:32SiOOOOO1CCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0668094 0.2070314 0.1965100 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38022 LenC2= 6780 LenP2D= 21237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.87D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -979.913812745883 -980.047932588212 -0.134119842328 -980.157693640620 -0.109761052408 -979.238820726404 0.918872914216 -980.221531720449 -0.982710994045 -980.308180678479 -0.086648958031 -980.314862899506 -0.006682221026 -980.315775163902 -0.000912264396 -980.315827323725 -0.000052159823 -980.315830756405 -0.000003432680 -980.316129795709 -0.000299039303 -980.316130154277 -0.000000358568 -980.316130214544 -0.000000060267 -980.316130456586 -0.000000242043 -980.316130500023 -0.000000043437 -980.316130502237 -0.000000002214 -980.316130502411 -0.000000000173 -980.316130502412 -0.000000000002 -980.316130502 18 9.760282738141e+02 -4.404022904484e+03 1.399415400780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023867. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.52D-15 1.01D-09 XBig12= 1.22D+02 3.97D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.52D-15 1.01D-09 XBig12= 2.19D+01 1.61D+00. 96 vectors produced by pass 2 Test12= 7.52D-15 1.01D-09 XBig12= 6.42D-02 3.04D-02. 96 vectors produced by pass 3 Test12= 7.52D-15 1.01D-09 XBig12= 1.35D-05 4.69D-04. 52 vectors produced by pass 4 Test12= 7.52D-15 1.01D-09 XBig12= 7.17D-10 2.95D-06. 5 vectors produced by pass 5 Test12= 7.52D-15 1.01D-09 XBig12= 6.33D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 441 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.923 0.087 112.819 -3.504 -0.298 108.855 194.434 -0.513 167.400 8.196 -1.964 199.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1406.600S 2017-07-25T03:05:14.000+02:00 -65.52459 -18.80262 -18.75906 -18.75666 -18.75401 -18.75309 -10.02892 -9.95512 -9.94588 -9.94507 -9.94236 -9.91013 -9.90774 -9.90130 -5.13985 -3.55184 -3.55104 -3.54856 -1.00434 -0.92734 -0.92441 -0.90154 -0.89998 -0.73069 -0.68717 -0.64129 -0.62406 -0.61520 -0.61158 -0.54750 -0.51085 -0.47995 -0.44700 -0.43752 -0.43059 -0.42670 -0.41107 -0.40928 -0.39906 -0.39689 -0.39026 -0.38529 -0.38475 -0.37420 -0.37140 -0.37013 -0.36296 -0.33730 -0.32929 -0.31463 -0.30453 -0.29852 -0.27902 -0.26481 -0.25545 -0.23726 -0.23275 -0.23015 -0.22499 -0.22252 -0.04396 0.00281 0.03630 0.04539 0.05027 0.06319 0.08464 0.09357 0.10271 0.10597 0.10862 0.12365 0.13004 0.13314 0.13992 0.14717 0.14918 0.15765 0.15952 0.16330 0.16721 0.16884 0.17212 0.17425 0.17770 0.18344 0.19739 0.20153 0.20824 0.21133 0.23241 0.23998 0.24148 0.24468 0.25933 0.26620 0.27204 0.27298 0.27678 0.27814 0.29309 0.29579 0.30722 0.32555 0.33490 0.34275 0.34804 0.37632 0.39526 0.40372 0.42118 0.42683 0.44356 0.44805 0.47717 0.48265 0.49635 0.50155 0.54140 0.56467 0.63813 0.67051 0.69188 0.72053 0.72605 0.74803 0.77046 0.79380 0.81178 0.82997 0.83406 0.83586 0.85296 0.85976 0.87067 0.87902 0.89757 0.92527 0.95185 0.95919 1.00021 1.01269 1.02483 1.03282 1.04316 1.05043 1.05441 1.06367 1.07817 1.08720 1.09144 1.09814 1.11225 1.12827 1.15258 1.16182 1.18590 1.20805 1.24438 1.27447 1.38463 1.56285 1.60139 1.62790 1.70124 1.71888 4.94069 5.00463 5.02050 5.56347 22.36807 22.47817 22.50878 22.51212 22.51457 22.59605 22.61081 22.65219 41.48841 41.49403 41.50421 41.52010 41.55517 142.91129 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Si O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H 1.553078 -0.592293 -0.578443 -0.576118 -0.257121 -0.249610 -0.931537 -0.337040 -0.255921 -0.476666 -0.488932 -0.490657 0.285181 -0.750594 0.255946 0.256430 0.225579 0.231696 0.223916 0.223101 0.216312 0.221467 0.229201 0.239086 0.214830 0.206579 0.204250 0.217865 0.239604 0.247851 0.248166 0.244796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Si O O O O O C C C C C C C C 1.553078 -0.592293 -0.578443 -0.576118 -0.257121 -0.249610 -0.419162 0.120236 0.191096 0.190313 0.171562 0.171062 0.285181 -0.009781 0.00000 -5.09869097e-01 4.06850601e-02 -2.46114404e-02 1.52922607e+02 8.72550821e-02 1.12819265e+02 -3.50424324e+00 -2.97999071e-01 1.08854998e+02 -36.1901 -6.3376 -0.0012 -0.0010 0.0010 4.0427 8.0882 14.5353 21.2531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.1799 10.9347 19.1901 26.6763 44.1593 53.3150 62.6232 70.8976 81.9841 85.9918 87.2337 92.8778 95.6860 130.9837 137.9892 149.2220 189.4414 203.7545 228.7856 260.0225 297.0022 341.4993 359.2868 415.8918 443.8495 563.5144 565.4421 614.1293 686.1521 715.4214 756.1908 777.3185 825.6735 841.9667 940.4776 1002.4399 1013.5684 1029.2855 1041.5562 1047.7081 1051.6509 1068.5639 1082.8086 1119.5645 1123.3395 1123.4994 1143.7000 1146.8333 1151.0727 1156.7320 1205.4006 1232.7390 1250.2347 1288.7527 1322.1244 1370.5336 1382.1975 1431.9921 1443.4339 1447.2314 1450.5124 1453.3023 1454.2015 1468.0505 1468.8241 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