Gaussian 09 GINC-KIMIK2034 CBGUSER 000066190 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.1711 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:25SiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16798.inp" -scrdir="/scratch/" chk=000066190.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 000066190 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 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 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 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 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 2 3 4 5 6 10 11 7 12 13 14 15 16 17 18 19 8 20 9 21 22 23 24 25 1.8752 1.8753 1.8754 1.8753 1.5018 1.0964 1.0965 1.5017 1.0963 1.0966 1.0939 1.0941 1.0941 1.0941 1.094 1.094 1.3384 1.0877 1.3386 1.0876 1.0845 1.0843 1.0844 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 10 1 1 1 7 7 12 1 1 1 14 14 15 1 1 1 17 17 18 2 2 8 3 3 9 6 6 22 7 7 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 4 5 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 8 20 20 9 21 21 22 23 23 24 25 25 109.4837 109.4775 109.4699 109.4535 109.4737 109.469 114.1132 108.7301 108.7697 108.1208 110.527 106.2725 114.1115 108.7325 108.7619 108.1273 110.534 106.2659 110.9419 110.5683 110.676 108.0978 108.2641 108.1926 110.5695 110.6764 110.9379 108.1956 108.095 108.2665 123.9848 117.7993 118.1918 123.9921 117.8016 118.1819 120.4092 121.5813 118.0095 120.4163 121.5682 118.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 10 10 11 11 1 1 12 12 13 13 2 2 20 20 3 3 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 20 8 20 8 20 9 21 9 21 9 21 22 23 22 23 24 25 24 25 59.9955 -179.2356 -63.9125 -59.9944 60.7746 176.0976 -179.9947 -59.2258 56.0972 59.9958 -179.2264 -63.9141 -179.9997 -59.2219 56.0905 -60.0117 60.7661 176.0784 62.3059 -177.7693 -57.8989 -57.7024 62.2225 -177.9072 -177.6932 -57.7684 62.102 62.219 -177.9059 -57.7005 -177.7651 -57.89 62.3154 -57.7866 62.0885 -177.7061 -117.3895 64.4313 121.503 -56.6763 5.5682 -172.6111 -117.3877 64.4473 121.4981 -56.6669 5.5637 -172.6013 -179.1342 0.9163 -0.9616 179.0889 -179.1382 0.9236 -0.9797 179.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 4095 NPrTT= 19542 LenC2= 3975 LenP2D= 13360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.72D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00362 0.00743 0.01050 0.01094 0.01095 0.01630 0.01783 0.02901 0.02902 0.02903 0.03299 0.04244 0.04486 0.05146 0.05274 0.05618 0.05838 0.05882 0.05976 0.05984 0.06009 0.06011 0.08906 0.09422 0.12057 0.12914 0.13485 0.14841 0.15842 0.15959 0.15982 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16042 0.16119 0.19753 0.20980 0.20985 0.21324 0.21989 0.22001 0.22025 0.22290 0.32197 0.32653 0.34062 0.34082 0.34090 0.34170 0.34341 0.34348 0.34350 0.34355 0.34363 0.34809 0.35081 0.35327 0.35459 0.35480 0.35560 0.37459 0.57540 0.61946 RFO step: Lambda=-2.64307314D-07. 1 2 3 0.00245689 0.00000336 0.00000000 0.00000259 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.66400 3.66399 3.61911 3.61911 2.85228 2.09610 2.09188 2.85227 2.09610 2.09189 2.08912 2.08968 2.09011 2.08968 2.09011 2.08912 2.57027 2.08233 2.57027 2.08233 2.07085 2.07371 2.07085 2.07371 1.89130 1.92204 1.90156 1.90156 1.92206 1.92506 1.97149 1.87285 1.87643 1.93015 1.93291 1.87616 1.97150 1.87285 1.87641 1.93015 1.93291 1.87616 1.93827 1.93690 1.94085 1.88157 1.88389 1.87988 1.93689 1.94085 1.93827 1.87988 1.88156 1.88389 2.19490 2.02295 2.06509 2.19491 2.02295 2.06508 2.12164 2.12026 2.04125 2.12164 2.12026 2.04125 1.21826 -2.93314 -0.91950 -0.86013 1.27165 -2.99789 -2.97363 -0.84185 1.17179 1.21834 -2.93304 -0.91941 -2.97357 -0.84178 1.17185 -0.86006 1.27174 -2.99782 1.08414 -3.10637 -1.01410 -0.98798 1.10470 -3.08622 -3.09966 -1.00698 1.08528 1.10466 -3.08627 -0.98801 -3.10639 -1.01413 1.08412 -1.00700 1.08526 -3.09967 -1.85165 1.26573 2.33222 -0.83358 0.25423 -2.91157 -1.85159 1.26579 2.33227 -0.83353 0.25428 -2.91153 3.11742 -0.03415 0.00057 3.13218 3.11742 -0.03415 0.00057 3.13218 0.00012 0.00012 0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00005 0.00004 0.00000 0.00000 0.00004 -0.00003 -0.00003 0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00004 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00003 0.00001 0.00001 0.00000 0.00004 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00070 0.00070 0.00046 0.00046 0.00001 0.00013 0.00029 0.00001 0.00013 0.00029 0.00014 0.00016 0.00016 0.00016 0.00016 0.00014 -0.00018 0.00028 -0.00019 0.00028 0.00009 0.00009 0.00009 0.00009 -0.00138 0.00081 -0.00006 -0.00006 0.00080 -0.00012 0.00003 0.00058 -0.00063 0.00025 -0.00010 -0.00015 0.00003 0.00058 -0.00063 0.00025 -0.00010 -0.00014 0.00011 -0.00029 0.00015 0.00002 0.00004 -0.00003 -0.00029 0.00014 0.00011 -0.00003 0.00002 0.00004 0.00012 -0.00015 0.00004 0.00011 -0.00016 0.00005 0.00025 -0.00001 -0.00024 0.00024 0.00000 -0.00025 -0.00027 0.00048 0.00029 0.00017 0.00092 0.00073 -0.00015 0.00060 0.00041 -0.00028 0.00047 0.00028 -0.00015 0.00059 0.00040 0.00016 0.00091 0.00072 0.00096 0.00086 0.00073 0.00221 0.00211 0.00198 0.00133 0.00123 0.00110 0.00211 0.00198 0.00220 0.00086 0.00073 0.00095 0.00123 0.00110 0.00132 -0.00260 -0.00245 -0.00355 -0.00341 -0.00347 -0.00332 -0.00260 -0.00246 -0.00355 -0.00340 -0.00347 -0.00333 0.00045 -0.00003 0.00030 -0.00017 0.00045 -0.00003 0.00031 -0.00018 0.00007 0.00007 -0.00023 -0.00023 -0.00013 -0.00009 -0.00016 -0.00013 -0.00009 -0.00016 -0.00009 -0.00008 -0.00012 -0.00008 -0.00012 -0.00009 0.00007 -0.00012 0.00007 -0.00012 -0.00007 0.00000 -0.00007 0.00000 -0.00020 0.00012 0.00002 0.00002 0.00012 -0.00008 -0.00011 -0.00007 -0.00022 -0.00019 0.00038 0.00022 -0.00011 -0.00007 -0.00022 -0.00020 0.00038 0.00022 0.00003 -0.00018 -0.00004 0.00007 0.00005 0.00007 -0.00018 -0.00004 0.00003 0.00007 0.00007 0.00005 0.00009 -0.00008 0.00000 0.00009 -0.00008 -0.00001 -0.00006 0.00004 0.00003 -0.00006 0.00004 0.00002 0.00026 -0.00011 0.00000 0.00028 -0.00008 0.00003 0.00030 -0.00007 0.00004 0.00025 -0.00012 -0.00001 0.00029 -0.00008 0.00003 0.00028 -0.00009 0.00002 0.00129 0.00128 0.00123 0.00145 0.00144 0.00138 0.00134 0.00133 0.00127 0.00144 0.00138 0.00145 0.00128 0.00123 0.00129 0.00133 0.00127 0.00134 -0.00118 -0.00118 -0.00087 -0.00087 -0.00127 -0.00127 -0.00119 -0.00119 -0.00088 -0.00088 -0.00127 -0.00127 -0.00019 0.00036 -0.00018 0.00037 -0.00019 0.00036 -0.00018 0.00037 0.00076 0.00077 0.00023 0.00023 -0.00012 0.00004 0.00013 -0.00012 0.00004 0.00013 0.00005 0.00008 0.00004 0.00008 0.00004 0.00005 -0.00012 0.00016 -0.00012 0.00016 0.00003 0.00008 0.00003 0.00008 -0.00158 0.00093 -0.00004 -0.00005 0.00092 -0.00020 -0.00008 0.00051 -0.00086 0.00006 0.00028 0.00008 -0.00008 0.00051 -0.00086 0.00006 0.00028 0.00008 0.00014 -0.00047 0.00011 0.00009 0.00009 0.00005 -0.00047 0.00011 0.00014 0.00004 0.00009 0.00009 0.00020 -0.00024 0.00004 0.00020 -0.00024 0.00004 0.00018 0.00003 -0.00022 0.00018 0.00004 -0.00022 -0.00001 0.00037 0.00029 0.00046 0.00084 0.00076 0.00015 0.00053 0.00045 -0.00003 0.00035 0.00027 0.00014 0.00051 0.00044 0.00044 0.00082 0.00074 0.00225 0.00214 0.00196 0.00365 0.00355 0.00336 0.00267 0.00256 0.00238 0.00355 0.00336 0.00365 0.00215 0.00196 0.00225 0.00255 0.00237 0.00266 -0.00377 -0.00363 -0.00442 -0.00428 -0.00473 -0.00459 -0.00379 -0.00365 -0.00443 -0.00429 -0.00474 -0.00460 0.00026 0.00033 0.00012 0.00019 0.00027 0.00033 0.00012 0.00019 3.66477 3.66476 3.61934 3.61934 2.85216 2.09614 2.09202 2.85216 2.09614 2.09202 2.08917 2.08976 2.09014 2.08976 2.09014 2.08917 2.57015 2.08249 2.57015 2.08249 2.07088 2.07379 2.07088 2.07379 1.88972 1.92297 1.90151 1.90151 1.92299 1.92486 1.97141 1.87336 1.87557 1.93021 1.93319 1.87624 1.97142 1.87336 1.87556 1.93021 1.93319 1.87624 1.93841 1.93643 1.94096 1.88165 1.88398 1.87992 1.93642 1.94096 1.93842 1.87992 1.88165 1.88398 2.19511 2.02271 2.06513 2.19511 2.02271 2.06512 2.12182 2.12029 2.04103 2.12182 2.12030 2.04103 1.21825 -2.93277 -0.91922 -0.85967 1.27249 -2.99714 -2.97348 -0.84131 1.17224 1.21831 -2.93270 -0.91914 -2.97344 -0.84126 1.17229 -0.85962 1.27255 -2.99708 1.08639 -3.10422 -1.01214 -0.98432 1.10825 -3.08286 -3.09699 -1.00443 1.08766 1.10821 -3.08290 -0.98436 -3.10425 -1.01217 1.08637 -1.00444 1.08763 -3.09702 -1.85543 1.26210 2.32781 -0.83786 0.24950 -2.91616 -1.85537 1.26215 2.32785 -0.83782 0.24953 -2.91613 3.11769 -0.03381 0.00069 3.13238 3.11769 -0.03382 0.00069 3.13237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000025 0.008093 0.002457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.730506e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 2 3 4 5 6 10 11 7 12 13 14 15 16 17 18 19 8 20 9 21 22 23 24 25 1.9389 1.9389 1.9151 1.9151 1.5094 1.1092 1.107 1.5094 1.1092 1.107 1.1055 1.1058 1.106 1.1058 1.106 1.1055 1.3601 1.1019 1.3601 1.1019 1.0958 1.0974 1.0958 1.0974 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 10 1 1 1 7 7 12 1 1 1 14 14 15 1 1 1 17 17 18 2 2 8 3 3 9 6 6 22 7 7 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 4 5 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 8 20 20 9 21 21 22 23 23 24 25 25 108.3635 110.1249 108.9512 108.9511 110.1262 110.2976 112.9582 107.3063 107.5116 110.5893 110.7474 107.4961 112.9587 107.3065 107.5105 110.5896 110.7474 107.4959 111.0546 110.9763 111.2023 107.8058 107.9388 107.7091 110.9757 111.2027 111.0549 107.7091 107.8057 107.9388 125.7587 115.9065 118.3209 125.7589 115.9066 118.3206 121.561 121.4818 116.9549 121.5608 121.4818 116.9551 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 10 10 11 11 1 1 12 12 13 13 2 2 20 20 3 3 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 20 8 20 8 20 9 21 9 21 9 21 22 23 22 23 24 25 24 69.8013 -168.0566 -52.6835 -49.2817 72.8604 -171.7666 -170.3764 -48.2343 67.1387 69.806 -168.0511 -52.6786 -170.3733 -48.2303 67.1422 -49.2779 72.8651 -171.7624 62.1168 -177.9816 -58.1038 -56.6069 63.2947 -176.8274 -177.5974 -57.6958 62.182 63.2923 -176.83 -56.609 -177.9833 -58.1056 62.1154 -57.6968 62.1809 -177.598 -106.0918 72.5211 133.6266 -47.7604 14.5663 -166.8207 -106.0881 72.5247 133.6294 -47.7578 14.569 -166.8181 178.6153 -1.9565 0.0326 179.4608 178.615 -1.9565 0.0324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.1711 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:25SiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.875191 0.000000 1.875275 3.062477 0.000000 1.875363 3.062434 3.062049 0.000000 1.875291 3.062231 3.062370 3.062355 0.000000 2.841264 1.501799 3.504148 3.504041 4.421292 0.000000 2.841196 3.504072 1.501658 4.421040 3.504057 4.043352 0.000000 3.873660 2.508763 4.039927 4.728061 5.396513 1.338423 4.213611 0.000000 3.873791 4.039985 2.508875 5.396450 4.728280 4.213705 1.338600 3.950287 0.000000 2.457370 1.096357 4.001543 3.247848 3.234366 2.116978 4.499315 3.199818 5.100229 0.000000 2.458024 1.096509 3.275888 4.000990 3.208759 2.147693 3.220143 2.637774 3.608955 1.754434 0.000000 2.457457 4.001519 1.096325 3.234105 3.247739 4.499321 2.116916 5.100107 3.199952 4.836129 4.263514 0.000000 2.458076 3.275843 1.096632 3.208353 4.000961 3.220077 2.147749 3.608846 2.638037 4.263447 3.627613 1.754432 0.000000 2.485976 3.294195 3.255325 1.093900 4.017410 3.239166 4.669458 4.369615 5.441218 3.592139 4.298449 3.516449 3.019461 0.000000 2.481107 4.014642 3.287381 1.094137 3.250456 4.519333 4.691538 5.682059 5.776730 4.238331 4.853476 3.080957 3.529161 1.771256 0.000000 2.482507 3.253327 4.015218 1.094061 3.288338 3.784615 5.262816 5.103532 6.237729 3.059284 4.236769 4.244607 4.209369 1.773057 1.772449 0.000000 2.481016 3.287602 4.014565 3.250588 1.094080 4.691840 4.519295 5.776826 5.682231 3.081296 3.529555 4.238198 4.853418 4.267115 3.516185 3.100520 0.000000 2.482401 4.015275 3.253138 3.288191 1.093997 5.262902 3.784550 6.237629 5.103656 4.244759 4.209662 3.059065 4.236587 4.279766 3.100225 3.623869 1.772384 0.000000 2.485921 3.255539 3.294151 4.017478 1.093993 4.669792 3.239206 5.441371 4.369835 3.516769 3.019947 3.592070 4.298518 4.880313 4.267048 4.280011 1.771254 1.773107 0.000000 3.183611 2.227616 3.957996 3.217049 4.861341 1.087735 4.787544 2.085689 5.037984 2.536307 3.109547 4.818086 3.528965 2.709391 4.252517 3.399765 5.029450 5.612641 5.312229 0.000000 3.183630 3.958064 2.227439 4.861224 3.217251 4.787653 1.087640 5.037940 2.085662 4.818273 3.529245 2.536187 3.109534 5.311987 5.029239 5.612734 4.252661 3.399910 2.709604 5.570742 0.000000 4.743046 3.491462 4.773655 5.330452 6.376924 2.106413 5.026001 1.084506 4.620388 4.095688 3.717775 5.779070 4.138576 4.774741 6.270358 5.710503 6.749689 7.171597 6.483478 2.401409 5.934281 0.000000 4.144467 2.764551 4.135759 5.342954 5.429904 2.118267 3.914762 1.084275 3.459378 3.518954 2.438671 5.226429 3.871707 5.136930 6.244767 5.753883 5.880324 6.297261 5.256111 3.065980 4.639562 1.859100 0.000000 4.743101 4.773637 3.491517 6.376825 5.330672 5.026021 2.106597 4.620330 1.084449 5.779134 4.138640 4.095812 3.717985 6.483275 6.749560 7.171671 6.270516 5.710668 4.774959 5.934277 2.401465 5.289540 3.920515 0.000000 4.144473 4.135666 2.764576 5.429649 5.343049 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5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74953 1.22056 0.89621 1.08479 0.79664 0.27668 1.97551 1.97561 1.97584 0.00997 0.00999 0.00976 0.44400 0.44263 0.44794 0.12435 0.14553 0.11658 1.17413 0.81426 0.70177 0.81857 0.92405 0.92037 0.90595 0.21775 0.20189 0.18752 1.17413 0.81426 0.70177 0.81854 0.92405 0.92038 0.90594 0.21776 0.20185 0.18751 1.17411 0.81441 0.70380 0.82229 0.92670 0.92123 0.93353 0.24928 0.23925 0.25446 1.17411 0.81441 0.70380 0.82228 0.92672 0.92125 0.93353 0.24928 0.23924 0.25443 1.17448 0.81412 0.76102 0.42953 0.93349 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AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:25SiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.938906 0.000000 1.938901 3.144426 0.000000 1.915150 3.159495 3.136718 0.000000 1.915149 3.136722 3.159515 3.143292 0.000000 2.884535 1.509359 3.660844 3.472587 4.482914 0.000000 2.884538 3.660905 1.509357 4.482910 3.472590 4.395472 0.000000 3.855442 2.554890 4.028313 4.564668 5.496046 1.360130 4.545043 0.000000 3.855417 4.028329 2.554892 5.496042 4.564611 4.545022 1.360130 4.321338 0.000000 2.503845 1.109207 4.075964 3.435805 3.194371 2.164722 4.566130 3.337193 4.990168 0.000000 2.505276 1.106977 3.233588 4.086070 3.359262 2.165027 3.269902 2.710780 3.364919 1.787185 0.000000 2.503845 4.075957 1.109206 3.194340 3.435875 4.566042 2.164723 4.990127 3.337209 4.911790 4.276855 0.000000 2.505258 3.233528 1.106979 3.359274 4.086072 3.269773 2.165026 3.364848 2.710788 4.276793 3.381808 1.787184 0.000000 2.532040 3.391008 3.316627 1.105516 4.105428 3.210053 4.765728 4.127290 5.620462 3.823843 4.341905 3.415560 3.168389 0.000000 2.531180 4.123930 3.372650 1.105809 3.341114 4.520054 4.719863 5.532953 5.880498 4.412984 4.949983 3.055634 3.738674 1.786794 0.000000 2.534419 3.359728 4.107842 1.106037 3.382093 3.707738 5.345880 4.955949 6.321037 3.277195 4.381036 4.242130 4.348357 1.788489 1.786115 0.000000 2.531172 3.372623 4.123940 3.341113 1.105809 4.719860 4.520053 5.880484 5.532885 3.055626 3.738611 4.413045 4.949967 4.367013 3.612076 3.206827 0.000000 2.534424 4.107851 3.359775 3.382090 1.106036 5.345885 3.707750 6.321058 4.955917 4.242149 4.348368 3.277306 4.381080 4.382150 3.206825 3.726721 1.786115 0.000000 2.532043 3.316652 3.391027 4.105432 1.105517 4.765741 3.210059 5.620456 4.127215 3.415642 3.168394 3.823918 4.341895 4.974005 4.367016 4.382155 1.786794 1.788489 0.000000 3.263936 2.223894 4.264228 3.223088 4.873128 1.101919 5.230236 2.118071 5.524576 2.519011 3.119382 5.005110 3.853464 2.806124 4.303425 3.253610 4.950025 5.673652 5.351761 0.000000 3.263975 4.264357 2.223892 4.873126 3.223151 5.230290 1.101919 5.524636 2.118068 5.005287 3.853665 2.519001 3.119379 5.351741 4.950007 5.673670 4.303494 3.253648 2.806221 6.026157 0.000000 4.734998 3.547832 4.816453 5.129052 6.469478 2.147346 5.438887 1.095845 5.169996 4.238888 3.799621 5.682167 3.994345 4.489293 6.079993 5.496278 6.825778 7.250529 6.667367 2.456730 6.463928 0.000000 4.100812 2.830259 3.956165 5.174361 5.573549 2.147801 4.106456 1.097358 3.596995 3.700046 2.540652 4.996417 3.352080 4.858404 6.072215 5.659289 6.075487 6.397859 5.493676 3.108691 5.092451 1.869562 0.000000 4.734979 4.816502 3.547831 6.469472 5.128990 5.438904 2.147345 5.170024 1.095845 5.682253 3.994449 4.238898 3.799628 6.667373 6.825778 7.250510 6.079922 5.496229 4.489214 6.463911 2.456723 6.028685 4.323438 0.000000 4.100762 3.956100 2.830262 5.573547 5.174274 4.106366 2.147801 3.596930 1.097358 4.996364 3.352046 3.700071 2.540667 5.493694 6.075522 6.397822 6.072103 5.659249 4.858289 5.092333 3.108688 4.323357 2.804600 1.869564 0.000000 1.1934587 1.1722756 0.7466262 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 19542 LenC2= 3968 LenP2D= 13269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.15D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -602.927194822202 -603.057362153175 -0.130167330974 -603.287506057738 -0.230143904563 -603.283240404442 0.004265653296 -603.289409591720 -0.006169187279 -603.289598562118 -0.000188970397 -603.289600978693 -0.000002416575 -603.289846037618 -0.000245058925 -603.289846196175 -0.000000158557 -603.289846211565 -0.000000015390 -603.289846229013 -0.000000017448 -603.289846231128 -0.000000002115 -603.289846231380 -0.000000000253 -603.289846231391 -0.000000000011 -603.289846231389 0.000000000002 -603.289846231 15 6.011407843282e+02 -2.478839651709e+03 7.433499293351e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.01013449e-01 2.59674548e-04 1.85032425e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007608555 -0.000011152 -0.000047688 0.005957259 0.009860892 0.003484084 0.005968515 -0.009756999 -0.003557042 -0.001628139 0.001212801 -0.003194290 -0.001555874 -0.001229417 0.003264856 -0.010697098 -0.003003095 0.005968817 -0.010420096 0.002979869 -0.005979313 0.014847217 0.001927649 -0.003499631 0.014629296 -0.001865412 0.003448417 -0.007803257 0.004145743 0.004758349 0.005032749 -0.002768632 0.003888703 -0.007821964 -0.004156907 -0.004758649 0.005000884 0.002731280 -0.003828993 0.002825868 0.003910755 -0.006086713 -0.005221869 -0.003538361 -0.004259368 -0.004884485 0.005507143 0.002098666 -0.005247455 0.003561915 0.004276358 -0.004905559 -0.005533311 -0.002117225 0.002786360 -0.003891109 0.006044550 -0.006239009 0.004366788 -0.005823804 -0.006273957 -0.004399834 0.005874437 0.006838400 0.003310456 -0.004182189 0.004786473 -0.004340570 0.004834812 0.006849966 -0.003338453 0.004204167 0.004784328 0.004317963 -0.004811312 0.014847217 0.005501718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.297944935364 -603.297966680616 -0.000021745253 -603.297966670833 0.000000009783 -603.297966719980 -0.000000049147 -603.297966721363 -0.000000001382 -603.297966722270 -0.000000000907 -603.297966722307 -0.000000000038 -603.297966722315 -0.000000000008 -603.297966722 8 6.004806783547e+02 -2.459322071154e+03 7.339061084989e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 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 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 -65.437369 -9.904409 -9.904402 -9.883348 -9.883347 -9.881144 -9.881142 -9.871954 -9.871952 -5.058284 -3.468822 -3.468622 -3.468445 -0.707611 -0.699753 -0.639589 -0.611007 -0.602938 -0.601645 -0.493771 -0.489176 -0.423571 -0.409136 -0.403803 -0.374655 -0.370024 -0.364505 -0.359828 -0.344621 -0.342825 -0.334553 -0.323514 -0.304402 -0.298914 -0.283247 -0.271035 -0.262392 -0.210884 -0.201484 -0.018928 -0.017979 0.063274 0.067861 0.080425 0.080642 0.099739 0.105937 0.127689 0.129818 0.130078 0.135936 0.141350 0.150507 0.170846 0.171560 0.176569 0.187099 0.187647 0.191430 0.198140 0.219583 0.234061 0.234362 0.243178 0.260475 0.274303 0.274455 0.276346 0.284854 0.299445 0.299980 0.328469 0.331243 0.357367 0.361855 0.369734 0.373650 0.376273 0.396489 0.405534 0.416779 0.479100 0.480790 0.494956 0.500295 0.529131 0.533673 0.557827 0.583063 0.587813 0.596138 0.621264 0.635396 0.753559 0.824369 0.870693 0.880580 0.928415 0.930006 0.966983 0.970391 1.019038 1.028505 1.050504 1.067019 1.102038 1.110700 1.115157 1.141569 1.156760 1.169200 1.170950 1.197601 1.266197 1.299429 1.368116 1.372210 5.016096 5.033226 5.075403 5.620786 22.398095 22.441276 22.599424 22.607343 22.632423 22.639754 22.694320 22.702169 142.979580 92.155264 15.957492 15.958182 15.957151 15.957227 15.956275 15.956505 15.956036 15.956347 13.056721 12.094103 12.093886 12.093051 1.442771 1.503697 1.339059 1.311186 1.424564 1.442555 1.269605 1.256689 1.265846 0.985744 1.087992 1.091393 1.085457 0.959303 0.965121 0.972241 1.005877 1.126978 1.131457 1.109391 1.118965 1.209862 1.262483 1.321245 1.193629 1.208991 1.286526 1.350379 1.148410 1.165748 1.226442 1.289544 0.983117 0.955060 1.088199 1.087585 1.122465 0.975244 1.084080 1.032057 1.136025 1.116769 1.229334 1.106682 1.233494 1.352052 1.147463 1.332880 1.169578 1.081999 1.226046 1.344785 1.308213 1.424410 1.829814 1.184970 1.196325 1.266847 1.296143 1.400698 1.309576 1.892719 1.321547 1.371973 1.417983 1.575871 2.008921 1.784091 1.763918 1.883736 2.273718 1.912549 2.162773 2.199311 2.575002 2.269103 1.997054 2.164434 2.136687 2.289018 2.369380 2.892512 3.080198 2.832585 2.873375 3.160455 3.110361 2.837090 2.868026 2.757796 2.655973 2.592350 2.580594 2.561340 2.632740 2.584455 2.622834 2.677721 2.601788 2.653118 2.628485 2.661732 2.749649 2.819609 9.673419 9.720654 9.702227 22.184315 57.398291 57.393609 57.395387 57.391322 57.404006 57.397321 57.391307 57.390355 369.865082 6.004806783547D+02 PT790.400S 2017-05-31T00:39:32.000+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 Si C C C C C C C C H H H H H H H H H H H H H H H H 1.297861 -0.866276 -0.866184 -1.039052 -1.039062 -0.013478 -0.013570 -0.599820 -0.599812 0.235670 0.249390 0.235680 0.249337 0.241803 0.238487 0.236787 0.238512 0.236822 0.241771 0.224681 0.224716 0.216185 0.226696 0.216217 0.226638 0.00000 -9.88114 -9.88114 -9.87195 -9.87195 -5.05828 -3.46882 -3.46862 -3.46844 -0.70761 -0.69975 -0.63959 -0.61101 -0.60294 -0.60165 -0.49377 -0.48918 -0.42357 -0.40914 -0.40380 -0.37465 -0.37002 -0.36451 -0.35983 -0.34462 -0.34282 -0.33455 -0.32351 -0.30440 -0.29891 -0.28325 -0.27104 -0.26239 -0.21088 -0.20148 -0.01893 -0.01798 0.06327 0.06786 0.08042 0.08064 0.09974 0.10594 0.12769 0.12982 0.13008 0.13594 0.14135 0.15051 0.17085 0.17156 0.17657 0.18710 0.18765 0.19143 0.19814 0.21958 0.23406 0.23436 0.24318 0.26047 0.27430 0.27445 0.27635 0.28485 0.29945 0.29998 0.32847 0.33124 0.35737 0.36185 0.36973 0.37365 0.37627 0.39649 0.40553 0.41678 0.47910 0.48079 0.49496 0.50030 0.52913 0.53367 0.55783 0.58306 0.58781 0.59614 0.62126 0.63540 0.75356 0.82437 0.87069 0.88058 0.92841 0.93001 0.96698 0.97039 1.01904 1.02851 1.05050 1.06702 1.10204 1.11070 1.11516 1.14157 1.15676 1.16920 1.17095 1.19760 1.26620 1.29943 1.36812 1.37221 5.01610 5.03323 5.07540 5.62079 22.39810 22.44128 22.59942 22.60734 22.63242 22.63975 22.69432 22.70217 142.97958 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 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 -65.43737 -9.90441 -9.90440 -9.88335 -9.88335 -9.88114 -9.88114 -9.87195 -9.87195 -5.05828 -3.46882 -3.46862 -3.46844 -0.70761 -0.69975 -0.63959 -0.61101 -0.60294 -0.60165 -0.49377 -0.48918 -0.42357 -0.40914 -0.40380 -0.37465 -0.37002 -0.36451 -0.35983 -0.34462 -0.34282 -0.33455 -0.32351 -0.30440 -0.29891 -0.28325 -0.27104 -0.26239 -0.21088 -0.20148 -0.01893 -0.01798 0.06327 0.06786 0.08042 0.08064 0.09974 0.10594 0.12769 0.12982 0.13008 0.13594 0.14135 0.15051 0.17085 0.17156 0.17657 0.18710 0.18765 0.19143 0.19814 0.21958 0.23406 0.23436 0.24318 0.26047 0.27430 0.27445 0.27635 0.28485 0.29945 0.29998 0.32847 0.33124 0.35737 0.36185 0.36973 0.37365 0.37627 0.39649 0.40553 0.41678 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-0.08179 -0.09192 -0.16639 0.71729 -0.04001 0.09244 -0.58351 -0.50555 -0.38873 -0.14583 -0.52926 -0.25942 -0.79888 -0.63009 -0.64476 -0.79859 -0.53198 0.43320 -0.32950 -0.43538 -0.41655 -0.88479 -0.72613 -0.04685 -0.69221 0.58572 -0.27680 -0.02485 0.05904 -0.43289 0.34144 0.72695 0.05118 -0.65537 -0.80295 0.48869 0.11932 -1.12971 -0.18653 1.68566 -1.69336 1.23062 -0.05129 0.56044 -0.36383 -0.43364 -0.08310 -0.49707 -0.54080 0.23466 -0.22069 -0.70962 -0.60292 0.34729 0.04356 -0.72743 -0.14808 -0.25624 -0.27678 0.24093 1.21218 -0.11629 1.55729 -1.61705 0.90960 -0.66300 -1.79700 -1.97036 -0.08923 0.08924 -0.11128 -0.06550 -0.02024 -0.02133 -0.00468 0.01789 -0.06590 0.01129 0.06097 -0.06277 -0.01448 -0.00001 -0.00018 -0.00025 0.00019 -0.00041 0.00000 -0.00004 -0.00002 -0.00006 -0.00016 0.00004 -0.00013 -0.00010 0.03461 0.04010 -0.03438 0.00190 -0.06048 0.06953 -0.07215 -0.07236 0.07372 -0.12596 -0.10175 -0.00757 -0.03130 0.02939 0.05007 0.03416 -0.01869 -0.09774 0.10253 0.06982 -0.09783 -0.06955 0.04786 0.03132 -0.00888 0.00155 0.00150 0.00220 0.01180 -0.00641 0.03739 0.01828 -0.02020 0.00342 -0.03379 -0.00676 0.03123 -0.02529 -0.04458 -0.02328 0.04831 -0.01944 0.02294 0.02626 -0.02035 0.06083 0.03207 -0.04889 -0.04470 0.04730 -0.04879 -0.04163 0.04445 -0.02798 -0.00038 -0.11158 -0.01104 0.04832 0.01891 -0.10155 0.04408 0.02705 0.06627 0.00411 0.03396 0.00623 -0.02281 0.03572 0.00517 -0.06771 0.00022 0.00144 -0.03747 -0.07425 -0.09455 0.02937 0.11003 0.00458 0.01600 0.07556 -0.10534 -0.03031 -0.04053 -0.06944 -0.08114 0.07937 -0.10296 0.21928 0.51133 0.46261 -0.21774 0.50250 -0.11772 -0.01418 -0.39842 -0.30948 0.15469 0.07470 0.33463 0.47463 0.41887 -0.58348 -0.30983 0.47174 0.00074 0.01092 0.00821 0.01053 -0.01912 0.01835 0.00285 0.00294 -0.00510 -0.00635 -0.00355 -0.00112 0.00191 0.00002 0.00054 0.00096 -0.00142 0.00249 -0.00066 -0.00028 -0.00022 0.00006 0.00062 -0.00027 0.00139 0.00198 0.01385 0.01104 -0.00752 0.00572 -0.00852 0.00868 -0.03666 -0.03359 0.02862 -0.06286 -0.06032 -0.00344 -0.01197 0.02899 0.04133 0.02063 -0.01470 -0.07598 0.09823 0.03897 -0.06406 -0.06705 0.05386 0.02402 -0.01622 -0.00634 0.02559 0.02057 0.10095 -0.12958 0.16129 0.17851 -0.50667 0.02886 -0.34150 -0.04197 0.51327 -0.16843 -0.25573 -0.34935 0.36873 -0.13280 0.43329 0.07146 -0.23741 0.93160 0.43283 -0.57042 -0.20165 0.27636 -0.51294 -0.56757 0.35713 -0.34647 0.34148 -0.69478 -0.33693 0.41436 0.52918 -0.79306 -0.28860 -0.23120 -0.18451 -0.16308 0.44521 0.24370 0.23477 0.69641 -0.02586 -0.52549 0.81593 0.42514 -0.20091 -1.25268 0.10398 1.75850 1.88019 -0.92157 0.26442 1.03230 -0.69032 -0.42787 0.14865 0.33954 0.27039 -0.63726 0.59441 -0.46347 -0.66591 -1.04077 0.14810 -0.65250 0.28613 0.04723 0.88457 0.75990 -0.74068 -0.32662 -1.25757 -1.34594 -0.75428 1.52776 1.40786 -1.75190 -0.02258 -0.08052 -0.11601 -0.02297 0.08202 -0.06554 -0.00782 -0.00727 0.05991 0.05941 0.02128 0.02137 -0.00398 -0.00001 -0.00013 -0.00016 0.00022 -0.00029 -0.00016 -0.00017 -0.00003 -0.00007 -0.00013 0.00006 0.00008 0.00012 0.03800 0.04196 -0.03172 0.00123 -0.05082 0.05872 -0.10296 -0.10061 -0.03398 0.02995 0.00508 0.12096 0.13145 0.03300 0.00468 -0.03736 0.04892 0.01849 -0.03733 -0.11698 0.11479 0.05822 -0.02057 -0.02684 0.00910 0.00240 0.00076 -0.00370 -0.01625 0.00698 -0.01801 -0.02179 -0.03158 0.02693 0.01056 0.00313 0.02025 0.04545 -0.01120 -0.06328 -0.01779 0.02892 0.04717 -0.05116 0.03447 -0.01574 0.04935 0.04247 -0.05799 0.05503 -0.07529 0.06676 0.05438 0.03362 -0.00347 -0.03424 0.03715 -0.10544 -0.02723 -0.03293 0.06651 0.04458 -0.01273 -0.01209 0.03633 -0.02537 -0.02955 -0.05547 0.04121 0.00504 -0.00253 -0.01465 0.00469 -0.03947 -0.08532 -0.05491 -0.01218 0.09717 0.04381 0.05790 -0.09174 0.09567 -0.06924 -0.05975 0.02229 0.13005 -0.05598 0.31718 0.26653 0.30718 -0.01249 0.31106 0.11765 0.16034 -0.22511 0.00614 -0.52230 0.00867 -0.65270 -0.75616 0.54041 -0.00811 0.39700 -0.41909 -0.00836 -0.00702 -0.00912 0.00902 -0.01859 0.01483 0.00224 0.00384 0.00568 -0.00132 -0.00438 -0.00611 0.00183 0.00008 -0.00057 -0.00076 -0.00075 0.00092 0.00162 0.00101 0.00013 0.00020 0.00081 -0.00062 -0.00159 -0.00218 -0.00027 0.00527 -0.01380 -0.00492 -0.02950 0.02617 -0.04532 -0.04339 -0.00945 0.00601 -0.00347 0.05919 0.07463 0.01688 0.00295 -0.02243 0.03094 0.01080 -0.02634 -0.09003 0.10720 0.05134 -0.02639 -0.02968 -0.00228 0.00186 0.06128 0.01928 -0.04696 0.01618 0.05331 0.02037 -0.49225 0.21240 -0.24749 -0.09319 0.08164 0.09184 -0.16649 -0.71725 0.03996 0.09251 0.58347 -0.50483 0.38982 -0.14577 0.52919 0.25949 -0.80074 0.62758 -0.64490 0.79851 0.52299 0.44454 -0.32884 -0.43547 0.41584 -0.88509 -0.72628 0.04699 0.69193 0.58609 0.27682 -0.02443 -0.05913 -0.43297 -0.34153 -0.72679 0.05041 0.65542 -0.80269 -0.48891 0.11863 1.12979 -0.18693 -1.68553 -1.69358 1.23047 0.05094 -0.56052 0.36387 -0.43363 -0.08284 0.49702 -0.54076 -0.23480 0.22081 -0.70960 -0.60283 -0.34738 -0.04388 -0.72742 -0.14814 -0.25612 0.27685 -0.24124 1.21220 0.11355 1.55722 1.61730 -0.90952 -0.66283 -1.79670 1.97077 0.08927 0.08920 0.11127 -0.06551 0.02024 -0.02133 -0.00467 -0.01789 -0.06590 -0.01130 0.06097 0.06278 -0.01448 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74955 1.22054 0.89660 1.08481 0.79795 0.32669 1.97438 1.97406 1.97477 0.01061 0.01077 0.01032 0.43231 0.42858 0.43871 0.13636 0.15080 0.12304 1.17420 0.81431 0.70020 0.82153 0.91748 0.89957 0.89599 0.24446 0.18626 0.19047 1.17420 0.81431 0.70020 0.82153 0.91749 0.89957 0.89599 0.24449 0.18623 0.19047 1.17417 0.81444 0.70239 0.83611 0.91595 0.91243 0.92053 0.25139 0.24656 0.26084 1.17417 0.81444 0.70239 0.83611 0.91595 0.91243 0.92053 0.25140 0.24655 0.26084 1.17452 0.81415 0.76075 0.44774 0.92179 0.83280 0.80270 -0.00622 0.11652 0.13143 1.17452 0.81415 0.76075 0.44774 0.92180 0.83279 0.80269 -0.00620 0.11650 0.13143 1.17445 0.81432 0.75228 0.57940 0.91385 0.86187 0.83517 0.11511 0.25788 0.28434 1.17445 0.81432 0.75228 0.57939 0.91385 0.86187 0.83517 0.11511 0.25788 0.28434 0.50424 0.26486 0.50483 0.24507 0.50424 0.26486 0.50483 0.24506 0.50291 0.25266 0.50317 0.25971 0.50267 0.26338 0.50317 0.25971 0.50267 0.26338 0.50291 0.25266 0.51575 0.27350 0.51575 0.27350 0.51315 0.27322 0.51267 0.27367 0.51315 0.27322 0.51267 0.27367 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 Si C C C C C C C C H H H H H H H H H H H H H H H H 1.259135 -0.844475 -0.844482 -1.034803 -1.034803 0.003823 0.003823 -0.588662 -0.588660 0.230896 0.250103 0.230898 0.250105 0.244429 0.237122 0.233952 0.237121 0.233953 0.244431 0.210746 0.210743 0.213636 0.213666 0.213635 0.213667 0.00000 -4.86309201e-01 7.35923256e-05 -1.41614772e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2361 0.0002 0.0000 1.2361 -64.3871 -66.5822 -66.0230 -0.0001 -0.0001 -2.4274 1.2770 -0.9181 -0.3589 -0.0001 -0.0001 -2.4274 36.9973 0.0001 0.0048 -0.5607 -0.0038 -0.0008 9.8409 -0.0009 0.0044 -11.5436 -1065.8480 -1071.5978 -372.1082 -0.0025 -0.0056 0.0001 -7.2810 -0.0060 40.6309 -362.4628 -248.0263 -238.2191 8.9602 -0.0071 0.0013 0 -603.2979667 4.577E-9 4.727E-5 0.9493979,-0.6825678,-0.2668301,-0.0000678,-0.0000789,-1.8046866 C01 [X(C8H16Si1)] -0.4863092 0.0000736 -0.0000142 @ -0.000158087 -0.000000030 -0.000000283 0.000147351 0.000120091 0.000093405 0.000147184 -0.000119267 -0.000094076 -0.000018345 0.000041773 -0.000014922 -0.000018018 -0.000041584 0.000015629 0.000049869 -0.000073500 0.000020535 0.000050573 0.000072986 -0.000019837 -0.000071488 0.000041180 0.000012575 -0.000072218 -0.000040602 -0.000013062 -0.000004623 0.000000201 0.000006519 -0.000022936 -0.000064828 -0.000008039 -0.000004752 -0.000000454 -0.000006273 -0.000022990 0.000064588 0.000008273 0.000002842 -0.000002730 -0.000008651 -0.000016680 -0.000009390 0.000022021 0.000012863 0.000018079 0.000014961 -0.000016759 0.000009328 -0.000022129 0.000012780 -0.000018179 -0.000015189 0.000002697 0.000002626 0.000008539 -0.000030634 0.000006210 -0.000001617 -0.000030802 -0.000006081 0.000001552 0.000012808 0.000004451 0.000023662 0.000018001 -0.000011858 0.000013891 0.000013127 -0.000004578 -0.000023702 0.000018240 0.000011569 -0.000013785 124.1711 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:25SiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000066190 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H16Si)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.1711 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:25SiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7816.inp" -scrdir="/scratch/" chk=000066190-Freq.chk nprocshared=8 mem=31GB #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 000066190 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 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 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 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 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| 0.000359 0.000122 0.059030 0.018671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.134782e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 521.6373123578 130 292 130 39 39 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 25 25 25 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 0 124.1711 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:25SiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.938906 0.000000 1.938901 3.144425 0.000000 1.915150 3.159495 3.136718 0.000000 1.915149 3.136723 3.159514 3.143292 0.000000 2.884535 1.509360 3.660844 3.472587 4.482915 0.000000 2.884538 3.660905 1.509357 4.482910 3.472590 4.395472 0.000000 3.855442 2.554890 4.028312 4.564668 5.496046 1.360130 4.545043 0.000000 3.855417 4.028329 2.554892 5.496043 4.564612 4.545023 1.360131 4.321338 0.000000 2.503845 1.109206 4.075962 3.435804 3.194371 2.164722 4.566129 3.337193 4.990168 0.000000 2.505276 1.106978 3.233587 4.086071 3.359262 2.165027 3.269902 2.710780 3.364918 1.787185 0.000000 2.503845 4.075958 1.109207 3.194340 3.435875 4.566043 2.164724 4.990127 3.337209 4.911790 4.276856 0.000000 2.505258 3.233528 1.106980 3.359274 4.086072 3.269773 2.165026 3.364848 2.710789 4.276793 3.381809 1.787185 0.000000 2.532039 3.391009 3.316626 1.105515 4.105427 3.210053 4.765727 4.127290 5.620462 3.823843 4.341905 3.415560 3.168389 0.000000 2.531180 4.123931 3.372650 1.105810 3.341114 4.520054 4.719863 5.532954 5.880499 4.412984 4.949984 3.055634 3.738674 1.786794 0.000000 2.534419 3.359728 4.107841 1.106036 3.382092 3.707738 5.345880 4.955949 6.321037 3.277195 4.381036 4.242130 4.348357 1.788488 1.786116 0.000000 2.531172 3.372624 4.123940 3.341114 1.105810 4.719861 4.520054 5.880484 5.532885 3.055627 3.738611 4.413046 4.949968 4.367013 3.612077 3.206827 0.000000 2.534424 4.107851 3.359775 3.382090 1.106036 5.345885 3.707750 6.321058 4.955917 4.242149 4.348368 3.277306 4.381081 4.382149 3.206826 3.726721 1.786115 0.000000 2.532043 3.316652 3.391026 4.105432 1.105517 4.765742 3.210060 5.620456 4.127215 3.415642 3.168394 3.823919 4.341896 4.974004 4.367016 4.382154 1.786794 1.788489 0.000000 3.263936 2.223894 4.264228 3.223087 4.873128 1.101919 5.230235 2.118071 5.524576 2.519011 3.119383 5.005110 3.853463 2.806124 4.303425 3.253610 4.950025 5.673652 5.351761 0.000000 3.263975 4.264357 2.223893 4.873127 3.223151 5.230290 1.101919 5.524635 2.118067 5.005286 3.853664 2.519001 3.119379 5.351741 4.950007 5.673669 4.303495 3.253648 2.806221 6.026157 0.000000 4.734998 3.547832 4.816453 5.129052 6.469478 2.147346 5.438887 1.095845 5.169996 4.238887 3.799622 5.682168 3.994345 4.489293 6.079993 5.496278 6.825778 7.250528 6.667367 2.456730 6.463928 0.000000 4.100812 2.830258 3.956164 5.174361 5.573549 2.147801 4.106456 1.097358 3.596995 3.700045 2.540652 4.996417 3.352079 4.858404 6.072215 5.659289 6.075487 6.397858 5.493675 3.108690 5.092450 1.869562 0.000000 4.734979 4.816502 3.547831 6.469472 5.128990 5.438904 2.147345 5.170024 1.095845 5.682253 3.994449 4.238899 3.799628 6.667373 6.825779 7.250510 6.079922 5.496228 4.489214 6.463911 2.456722 6.028685 4.323438 0.000000 4.100763 3.956100 2.830263 5.573547 5.174274 4.106366 2.147801 3.596930 1.097358 4.996363 3.352046 3.700072 2.540668 5.493694 6.075522 6.397822 6.072104 5.659249 4.858289 5.092333 3.108688 4.323358 2.804600 1.869564 0.000000 C8H16Si 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 0 124.1711 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:25SiCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1934586 1.1722756 0.7466262 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= 4095 NPrTT= 19542 LenC2= 3968 LenP2D= 13269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.15D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -602.957506417006 -603.074848853863 -0.117342436857 -603.294604653531 -0.219755799668 -603.288206928379 0.006397725152 -603.297614926321 -0.009407997942 -603.297972083994 -0.000357157673 -603.297975165785 -0.000003081791 -603.298025908090 -0.000050742305 -603.298026226759 -0.000000318669 -603.298026224703 0.000000002056 -603.298026261829 -0.000000037126 -603.298026271008 -0.000000009178 -603.298026271344 -0.000000000336 -603.298026271370 -0.000000000026 -603.298026271375 -0.000000000005 -603.298026271 15 6.004805267133e+02 -2.459322176150e+03 7.339063108079e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452190. IVT= 71340 IEndB= 71340 NGot= 4160749568 MDV= 4124421359 LenX= 4124421359 LenY= 4124404018 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749184 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388142. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.55D-15 1.28D-09 XBig12= 2.23D+02 8.66D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.55D-15 1.28D-09 XBig12= 5.45D+01 1.45D+00. 75 vectors produced by pass 2 Test12= 4.55D-15 1.28D-09 XBig12= 2.21D-01 6.34D-02. 75 vectors produced by pass 3 Test12= 4.55D-15 1.28D-09 XBig12= 4.25D-05 8.15D-04. 29 vectors produced by pass 4 Test12= 4.55D-15 1.28D-09 XBig12= 2.27D-09 8.51D-06. 3 vectors produced by pass 5 Test12= 4.55D-15 1.28D-09 XBig12= 1.42D-13 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 332 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.961 -0.011 106.538 0.002 9.027 87.748 248.160 -0.032 158.328 0.002 14.404 142.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT553.200S 2017-05-31T00:41:08.000+02:00 -65.43733 -9.90441 -9.90441 -9.88336 -9.88336 -9.88115 -9.88115 -9.87197 -9.87197 -5.05825 -3.46878 -3.46859 -3.46841 -0.70761 -0.69975 -0.63959 -0.61101 -0.60294 -0.60165 -0.49378 -0.48918 -0.42358 -0.40914 -0.40380 -0.37465 -0.37003 -0.36450 -0.35983 -0.34462 -0.34282 -0.33456 -0.32351 -0.30440 -0.29892 -0.28325 -0.27103 -0.26240 -0.21089 -0.20149 -0.01894 -0.01798 0.06321 0.06781 0.08034 0.08061 0.09972 0.10593 0.12768 0.12980 0.13007 0.13592 0.14135 0.15050 0.17084 0.17154 0.17656 0.18709 0.18764 0.19142 0.19812 0.21958 0.23404 0.23435 0.24315 0.26045 0.27429 0.27438 0.27631 0.28485 0.29940 0.29995 0.32843 0.33123 0.35737 0.36185 0.36972 0.37363 0.37628 0.39647 0.40551 0.41674 0.47908 0.48075 0.49496 0.50027 0.52907 0.53365 0.55783 0.58306 0.58780 0.59612 0.62128 0.63541 0.75356 0.82434 0.87070 0.88061 0.92842 0.93001 0.96700 0.97034 1.01903 1.02851 1.05050 1.06701 1.10204 1.11070 1.11515 1.14157 1.15675 1.16919 1.17093 1.19760 1.26619 1.29939 1.36809 1.37221 5.01612 5.03324 5.07541 5.62081 22.39809 22.44127 22.59941 22.60733 22.63242 22.63975 22.69431 22.70216 142.97962 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 Si C C C C C C C C H H H H H H H H H H H H H H H H 1.258020 -0.844550 -0.844559 -1.034417 -1.034417 0.004021 0.004023 -0.588737 -0.588736 0.230950 0.250165 0.230951 0.250168 0.244416 0.237138 0.233942 0.237138 0.233943 0.244417 0.210728 0.210725 0.213641 0.213695 0.213641 0.213696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Si C C C C C C C C 1.258020 -0.363435 -0.363440 -0.318921 -0.318920 0.214749 0.214748 -0.161401 -0.161399 0.00000 4.86307677e-01 -1.74474984e-04 6.37132360e-07 1.36961115e+02 -1.06020964e-02 1.06537901e+02 2.35008513e-03 9.02724087e+00 8.77478305e+01 0.0007 0.0007 0.0018 15.4792 16.5108 17.6396 44.6393 64.1617 67.5359 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 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