Gaussian 09 GINC-KIMIK2063 CBGUSER 000140343 EM64L-G09RevD.01 13-Jul-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 76.1283 0 1 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:17SiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18208.inp" -scrdir="/scratch/" chk=000140343.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 6 7 8 3 4 5 9 10 11 12 13 14 15 16 17 1.9607 1.4852 1.4852 1.4852 1.5448 1.5452 1.5447 1.0966 1.0962 1.0965 1.0966 1.0965 1.0963 1.0966 1.0962 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 7 1 1 1 3 3 4 2 2 2 9 9 10 2 2 2 12 12 13 2 2 2 15 15 16 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 7 8 7 8 8 3 4 5 4 5 5 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 108.9701 108.9706 108.9703 109.9645 109.9667 109.9711 110.1752 110.1851 110.1587 108.7612 108.7668 108.7533 111.5405 110.9761 111.536 107.4951 107.59 107.4974 111.532 111.5306 110.9798 107.5922 107.4972 107.504 111.54 110.9828 111.5399 107.4953 107.5879 107.4886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 8 8 8 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 4 5 3 4 5 3 4 5 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 179.9966 -59.9933 59.9965 60.0002 -179.9897 -60.0 -60.0044 60.0057 179.9954 60.1762 -179.9911 -60.1586 -60.6908 59.1419 178.9744 -178.9858 -59.1532 60.6793 60.1554 -60.1727 179.9875 -178.9838 60.6881 -59.1517 -60.6802 178.9917 59.1519 60.164 -179.999 -60.1705 -60.6841 59.1529 178.9814 -178.9842 -59.1472 60.6813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 102 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 17 17 17 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= 1711 NPrTT= 7890 LenC2= 1696 LenP2D= 6094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 6.11D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00230 0.04740 0.04744 0.04893 0.05251 0.05297 0.05298 0.05516 0.05518 0.05522 0.05536 0.05542 0.10185 0.14383 0.14387 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16034 0.16465 0.16880 0.17530 0.17532 0.18129 0.28077 0.28101 0.29602 0.34060 0.34066 0.34068 0.34071 0.34072 0.34098 0.34104 0.34384 0.36156 RFO step: Lambda=-4.60730904D-06. 1 2 3 0.00186072 0.00000508 0.00000000 0.00000730 0.00000545 0.00000545 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.67220 2.85560 2.85528 2.85547 2.93612 2.93623 2.93601 2.09147 2.09648 2.09154 2.09157 2.09147 2.09646 2.09156 2.09658 2.09144 1.92672 1.92715 1.92775 1.89368 1.89385 1.89380 1.91017 1.90965 1.90961 1.91144 1.91146 1.91146 1.94985 1.91917 1.94936 1.87855 1.88508 1.87897 1.95002 1.94939 1.91836 1.88478 1.87910 1.87937 1.95005 1.91952 1.94883 1.87850 1.88520 1.87887 3.13828 -1.05041 1.04378 1.04436 3.13886 -1.05015 -1.05038 1.04412 3.13830 1.05674 3.14143 -1.05686 -1.03666 1.04803 3.13292 -3.13307 -1.04838 1.03651 1.05590 -1.05746 3.14085 -3.13356 1.03626 -1.04862 -1.03715 3.13267 1.04780 1.06030 -3.13790 -1.05323 -1.03341 1.05158 3.13624 -3.12981 -1.04482 1.03985 -0.00020 -0.00012 -0.00011 -0.00011 0.00012 0.00011 0.00013 -0.00022 -0.00024 -0.00023 -0.00022 -0.00023 -0.00025 -0.00022 -0.00025 -0.00022 0.00041 0.00042 0.00045 -0.00043 -0.00044 -0.00045 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00088 0.00092 0.00092 0.00092 -0.00051 -0.00049 -0.00054 -0.00004 0.00056 -0.00004 -0.00004 -0.00004 0.00056 -0.00004 0.00055 -0.00004 0.00240 0.00244 0.00251 -0.00251 -0.00250 -0.00251 0.00026 0.00021 0.00018 -0.00020 -0.00025 -0.00021 -0.00057 -0.00002 -0.00060 0.00022 0.00081 0.00023 -0.00057 -0.00060 0.00000 0.00077 0.00022 0.00025 -0.00059 -0.00002 -0.00061 0.00022 0.00082 0.00025 -0.00057 -0.00052 -0.00054 -0.00053 -0.00048 -0.00050 -0.00056 -0.00051 -0.00053 0.00024 0.00014 0.00003 -0.00006 -0.00016 -0.00028 0.00048 0.00037 0.00026 0.00009 -0.00008 -0.00001 0.00042 0.00026 0.00033 -0.00014 -0.00030 -0.00023 0.00059 0.00047 0.00038 0.00031 0.00019 0.00010 0.00084 0.00072 0.00063 -0.00114 -0.00109 -0.00107 -0.00106 0.00106 0.00103 0.00113 -0.00060 -0.00109 -0.00063 -0.00060 -0.00063 -0.00112 -0.00061 -0.00110 -0.00061 0.00156 0.00166 0.00188 -0.00177 -0.00173 -0.00176 -0.00025 -0.00036 -0.00050 0.00035 0.00041 0.00034 0.00080 -0.00045 0.00078 -0.00051 -0.00022 -0.00048 0.00074 0.00086 -0.00049 -0.00022 -0.00049 -0.00048 0.00065 -0.00042 0.00093 -0.00048 -0.00024 -0.00053 0.00066 0.00073 0.00062 0.00080 0.00087 0.00076 0.00072 0.00078 0.00068 -0.00010 -0.00053 -0.00093 0.00027 -0.00015 -0.00055 -0.00061 -0.00104 -0.00144 0.00014 -0.00070 -0.00033 -0.00017 -0.00101 -0.00064 0.00076 -0.00008 0.00030 -0.00022 -0.00069 -0.00102 0.00014 -0.00032 -0.00066 -0.00075 -0.00122 -0.00156 -0.00203 -0.00017 -0.00015 -0.00014 0.00055 0.00054 0.00059 -0.00064 -0.00054 -0.00066 -0.00064 -0.00066 -0.00055 -0.00066 -0.00054 -0.00065 0.00394 0.00408 0.00436 -0.00430 -0.00426 -0.00430 0.00001 -0.00014 -0.00031 0.00016 0.00016 0.00012 0.00023 -0.00048 0.00017 -0.00029 0.00059 -0.00024 0.00017 0.00026 -0.00050 0.00054 -0.00027 -0.00023 0.00005 -0.00044 0.00032 -0.00026 0.00058 -0.00028 0.00009 0.00020 0.00008 0.00027 0.00038 0.00026 0.00016 0.00027 0.00015 0.00014 -0.00039 -0.00090 0.00021 -0.00031 -0.00083 -0.00014 -0.00067 -0.00118 0.00023 -0.00078 -0.00033 0.00025 -0.00076 -0.00031 0.00062 -0.00038 0.00006 0.00037 -0.00021 -0.00064 0.00046 -0.00013 -0.00056 0.00008 -0.00050 -0.00093 3.67017 2.85543 2.85513 2.85533 2.93667 2.93676 2.93660 2.09083 2.09595 2.09087 2.09093 2.09080 2.09590 2.09090 2.09604 2.09079 1.93066 1.93122 1.93211 1.88937 1.88959 1.88950 1.91018 1.90951 1.90930 1.91160 1.91163 1.91158 1.95009 1.91869 1.94953 1.87827 1.88567 1.87872 1.95020 1.94965 1.91786 1.88532 1.87883 1.87914 1.95011 1.91908 1.94916 1.87824 1.88578 1.87859 3.13837 -1.05020 1.04385 1.04463 3.13924 -1.04989 -1.05022 1.04439 3.13845 1.05689 3.14105 -1.05776 -1.03645 1.04771 3.13209 -3.13321 -1.04905 1.03533 1.05613 -1.05824 3.14052 -3.13332 1.03550 -1.04893 -1.03653 3.13229 1.04786 1.06067 -3.13811 -1.05387 -1.03295 1.05145 3.13569 -3.12973 -1.04532 1.03891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000448 0.000145 0.008381 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.566176e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 6 7 8 3 4 5 9 10 11 12 13 14 15 16 17 1.9432 1.5111 1.5109 1.5111 1.5537 1.5538 1.5537 1.1068 1.1094 1.1068 1.1068 1.1068 1.1094 1.1068 1.1095 1.1067 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 2 2 2 6 6 7 1 1 1 3 3 4 2 2 2 9 9 10 2 2 2 12 12 13 2 2 2 15 15 16 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 7 8 7 8 8 3 4 5 4 5 5 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 110.3928 110.4173 110.4517 108.4997 108.5097 108.5068 109.4446 109.4151 109.4128 109.5174 109.5187 109.5185 111.7183 109.9603 111.6901 107.6332 108.0071 107.6569 111.7281 111.692 109.914 107.9899 107.6645 107.6797 111.7298 109.9806 111.66 107.6302 108.014 107.6514 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 8 8 8 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 4 5 3 4 5 3 4 5 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 179.8101 -60.184 59.8039 59.8372 179.8432 -60.169 -60.1824 59.8235 179.8114 60.547 179.9909 -60.5537 -59.3962 60.0476 179.5031 -179.5117 -60.0679 59.3876 60.4988 -60.5879 179.9574 -179.5399 59.3734 -60.0813 -59.4243 179.489 60.0344 60.7506 -179.7884 -60.3457 -59.21 60.2509 179.6936 -179.3249 -59.8639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 76.1283 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:17SiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.960701 0.000000 2.884470 1.544831 0.000000 2.884894 1.545159 2.511865 0.000000 2.884087 1.544701 2.511580 2.511634 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0.12337 -0.05508 -0.03518 -0.01164 0.00506 0.02871 0.00738 -0.02801 -0.06553 0.00938 -0.00837 0.10466 0.00797 0.02498 -0.03293 -0.02897 0.00586 -0.02848 0.01054 -0.05503 -0.08892 0.05419 0.06583 0.00550 -0.05784 -0.08686 -0.01677 0.05893 0.00262 -0.05925 -0.08160 0.00093 0.08625 -0.07359 -0.06590 0.06435 0.32378 0.21872 -0.07726 -0.19860 0.28139 -0.09907 0.32385 0.50524 0.47446 0.62683 -0.59905 0.20832 0.30874 -0.01417 -0.73657 -0.02958 -0.00862 -0.02107 0.04277 0.02001 -0.00751 -0.00564 0.00022 0.00670 -0.00002 -0.00004 -0.00118 -0.00091 0.00342 -0.00002 -0.00119 -0.00088 -0.00034 0.00234 -0.01456 -0.00901 -0.01744 0.03757 0.04084 0.07935 -0.04173 -0.02744 -0.05664 0.10976 0.00107 -0.04242 0.12822 -0.04396 -0.02322 -0.14167 -0.06505 0.01640 -0.36325 -0.68754 -0.33571 -0.03656 -0.03825 1.27268 0.18111 0.59049 -0.49231 -0.88314 -0.40896 -0.53727 0.03609 -1.06632 -1.16670 0.16957 -0.09366 0.01110 -0.01848 -0.61973 0.00130 -0.09687 -0.64244 -1.32976 -0.14618 0.31031 0.63444 0.13752 -0.29255 -0.88533 -0.20583 -1.26108 0.42886 0.44468 -0.38192 0.10451 -0.46072 -1.15697 -0.73353 -1.46950 1.06502 -0.41752 0.12504 0.59033 0.96754 0.08207 0.03801 0.01064 0.01595 -0.08233 0.11217 0.04855 0.06543 0.00402 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74954 1.22056 0.89543 1.08604 0.79766 0.60921 1.97594 1.97751 1.97751 0.00997 0.00828 0.00828 0.44718 0.48284 0.48285 0.18108 0.31984 0.31986 1.17438 0.81424 0.70134 0.63519 0.88341 0.84281 0.84288 0.18203 0.05420 0.05406 1.17427 0.81428 0.72634 0.67678 0.91072 0.89123 0.90487 0.21448 0.16819 0.19029 1.17427 0.81428 0.72634 0.67689 0.91060 0.88001 0.91604 0.21438 0.15024 0.20838 1.17427 0.81428 0.72635 0.67674 0.91076 0.92281 0.87326 0.21456 0.21935 0.13904 0.49753 0.57341 0.49754 0.57338 0.49752 0.57340 0.51477 0.26626 0.51437 0.26980 0.51479 0.26624 0.51476 0.26629 0.51478 0.26625 0.51434 0.26987 0.51474 0.26633 0.51437 0.26980 0.51479 0.26624 -0.6473 -0.0005 -0.0006 0.6473 -43.8063 -42.9246 -42.9253 -0.0014 -0.0007 -0.0005 -0.5876 0.2941 0.2935 -0.0014 -0.0007 -0.0005 -53.0722 -0.4096 0.9296 -16.2557 -0.0121 -0.0121 -16.2581 0.3740 -0.9600 0.0010 -491.6955 -247.0404 -247.0093 -0.0388 -0.0345 0.7250 0.0021 -2.0187 -0.0027 -131.1821 -131.1715 -82.3400 -0.0014 1.9388 -0.8084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.1283 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:17SiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.943245 0.000000 2.863645 1.553726 0.000000 2.863178 1.553784 2.537995 0.000000 2.863052 1.553671 2.537923 2.537966 0.000000 1.511119 2.847127 4.150357 3.317763 3.314062 0.000000 1.510947 2.847409 3.315484 4.150176 3.317927 2.452626 0.000000 1.511051 2.848068 3.319500 3.315519 4.150533 2.452865 2.452680 0.000000 3.061875 2.216222 1.106760 2.798392 3.517821 4.429534 3.634750 2.975561 0.000000 3.862595 2.195838 1.109411 2.778005 2.778129 5.014101 4.343652 4.346867 1.788741 0.000000 3.061526 2.215893 1.106794 3.517725 2.797864 4.427226 2.970623 3.640335 1.790884 1.789040 0.000000 3.060977 2.216434 3.518019 1.106810 2.798792 2.973061 4.428763 3.633861 3.826465 3.798770 4.393394 0.000000 3.061250 2.215939 2.797821 1.106757 3.517654 3.639305 4.427164 2.970820 2.602246 3.138235 3.825889 1.790699 0.000000 3.861904 2.195282 2.777585 1.109397 2.777182 4.344747 5.013713 4.343820 3.138730 2.555313 3.797890 1.789128 1.789259 0.000000 3.063211 2.216351 2.797022 3.517995 1.106804 3.636140 2.975791 4.430814 3.825498 3.136825 2.600824 3.827699 4.393332 3.796988 0.000000 3.862341 2.196092 2.779970 2.776785 1.109465 4.341295 4.346580 5.014991 3.800122 2.558103 3.141191 3.137153 3.797523 2.553543 1.788786 0.000000 3.058353 2.215426 3.517382 2.798948 1.106743 2.966215 3.635552 4.425096 4.392815 3.799163 3.824943 2.603944 3.826590 3.139782 1.790956 1.788979 0.000000 4.2309262 2.7191671 2.7191435 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= 81 81 81 81 81 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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= 1711 NPrTT= 7890 LenC2= 1699 LenP2D= 6100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 6.43D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -448.500879425653 -448.545288707259 -0.044409281606 -448.678182953431 -0.132894246172 -448.680035935211 -0.001852981780 -448.682255123842 -0.002219188631 -448.682270368512 -0.000015244669 -448.682270741335 -0.000000372823 -448.682299519668 -0.000028778333 -448.682299573073 -0.000000053405 -448.682299574823 -0.000000001750 -448.682299576919 -0.000000002096 -448.682299577004 -0.000000000085 -448.682299577008 -0.000000000005 -448.682299577010 -0.000000000002 -448.682299577 14 4.469544612311e+02 -1.547247932415e+03 4.066312355704e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6736700. IVT= 39740 IEndB= 39740 NGot= 402653184 MDV= 396821539 LenX= 396821539 LenY= 396814374 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54675437e-01 -1.93958000e-04 -2.48928141e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018153538 -0.000008781 0.000073850 -0.000922638 0.000136934 0.000047258 0.006213084 -0.000720708 0.000596391 0.006234714 0.000813773 0.000346615 0.006221587 -0.000208942 -0.001005833 0.004367597 0.005652460 -0.004305532 0.004373415 -0.006502775 -0.002702648 0.004373334 0.000906364 0.007017558 0.001774299 0.000566774 0.006433857 -0.007884030 0.001146162 -0.000857816 0.001838303 -0.006083132 -0.002291372 0.001828218 0.005328380 -0.003693975 0.001821675 0.001069985 0.006373210 -0.007813329 -0.001419978 -0.000613984 0.001765939 -0.005851443 -0.002731335 -0.007904459 0.000160834 0.001380237 0.001865829 0.005014092 -0.004066481 0.018153538 0.004685803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -448.684171563798 -448.684178628650 -0.000007064852 -448.684179896347 -0.000001267697 -448.684181670367 -0.000001774020 -448.684235936826 -0.000054266458 -448.684235993566 -0.000000056740 -448.684235993340 0.000000000225 -448.684235999310 -0.000000005970 -448.684235999481 -0.000000000171 -448.684235999490 -0.000000000009 -448.684235999493 -0.000000000003 -448.684235999 11 4.467379099772e+02 -1.545490133787e+03 4.058521563809e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6736280. IVT= 39740 IEndB= 39740 NGot= 402653184 MDV= 396821539 LenX= 396821539 LenY= 396814374 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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 -65.429131 -9.908757 -9.885628 -9.885619 -9.885605 -5.055007 -3.465331 -3.465329 -3.464424 -0.724387 -0.614146 -0.614138 -0.511164 -0.456113 -0.389752 -0.385519 -0.385510 -0.341825 -0.341821 -0.318206 -0.297234 -0.297196 -0.285118 -0.285092 -0.241053 0.023469 0.057074 0.057117 0.092415 0.105739 0.120637 0.120719 0.123552 0.163168 0.163339 0.170003 0.178587 0.178628 0.217633 0.217982 0.235949 0.239093 0.286546 0.286665 0.308900 0.308933 0.362267 0.362423 0.368000 0.378586 0.378789 0.391403 0.413968 0.488955 0.489067 0.515717 0.544740 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-1.29071 -0.11710 0.38199 0.53296 0.13574 -0.28526 -0.86821 -0.23476 0.69479 1.10808 0.40911 0.37655 0.13767 -0.45824 -0.84530 -1.02562 -1.44461 -0.51948 1.01647 0.11207 0.72182 -0.84299 -0.07128 0.05698 0.01307 0.01148 -0.08164 -0.10821 -0.04667 0.06155 0.00327 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74955 1.22056 0.89564 1.08588 0.79453 0.62024 1.97622 1.97672 1.97672 0.00983 0.00869 0.00869 0.44902 0.47299 0.47297 0.17244 0.33544 0.33544 1.17439 0.81425 0.70081 0.64286 0.88635 0.83978 0.83980 0.18202 0.05642 0.05639 1.17430 0.81431 0.72466 0.68695 0.90486 0.88494 0.89917 0.21563 0.16572 0.18835 1.17430 0.81431 0.72466 0.68697 0.90479 0.87345 0.91071 0.21556 0.14724 0.20676 1.17430 0.81431 0.72466 0.68694 0.90487 0.91779 0.86632 0.21577 0.21803 0.13583 0.48987 0.57926 0.48992 0.57922 0.48988 0.57923 0.51046 0.27241 0.50921 0.27890 0.51045 0.27242 0.51043 0.27244 0.51046 0.27239 0.50922 0.27893 0.51044 0.27242 0.50919 0.27892 0.51048 0.27240 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Si C C C C H H H H H H H H H H H H 0.438454 -0.193061 -0.658874 -0.658750 -0.658813 -0.069131 -0.069141 -0.069112 0.217126 0.211889 0.217136 0.217129 0.217151 0.211848 0.217141 0.211888 0.217120 0.00000 -3.36905931e-01 -2.99784113e-04 1.18984457e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8563 -0.0008 0.0003 0.8563 -44.6314 -43.0040 -43.0050 0.0004 0.0019 0.0008 -1.0845 0.5428 0.5418 0.0004 0.0019 0.0008 -54.2309 -0.4326 0.9741 -16.1761 -0.0135 -0.0144 -16.1812 0.3713 -1.0050 -0.0018 -493.1088 -251.1837 -251.2120 -0.1126 -0.0248 0.6975 0.0232 -2.0781 0.0037 -132.1376 -132.1174 -83.7377 -0.0131 2.0007 -0.8607 0 -448.684236 4.033E-9 2.027E-4 -0.8063352,0.4035395,0.4027957,0.0002736,0.001429,0.0006306 C01 [X(C4H12Si1)] -0.3369059 -0.0002998 0.000119 @ -0.000946846 0.000006756 0.000010109 0.000214514 -0.000014882 0.000014630 -0.000045164 -0.000266644 0.000194805 -0.000043430 0.000298762 0.000134132 -0.000023262 -0.000027606 -0.000346282 0.000242675 -0.000168134 0.000140287 0.000250678 0.000200199 0.000090032 0.000251697 -0.000028493 -0.000204344 -0.000113468 -0.000020725 -0.000195917 0.000241144 -0.000000725 -0.000004666 -0.000107550 0.000189365 0.000067097 -0.000105794 -0.000160813 0.000112553 -0.000115371 -0.000029286 -0.000200407 0.000244332 -0.000001405 -0.000008723 -0.000091483 0.000180503 0.000088757 0.000251821 -0.000001767 -0.000010413 -0.000104494 -0.000155105 0.000118352 76.1283 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:17SiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000140343 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H12Si)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 76.1283 0 1 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:17SiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18517.inp" -scrdir="/scratch/" chk=000140343-Freq.chk nprocshared=4 mem=3GB #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 000140343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.000969 0.000208 0.009478 0.003613 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.649804e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 244.2158483452 82 180 82 25 25 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.1283 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:17SiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.943244 0.000000 2.863645 1.553726 0.000000 2.863178 1.553784 2.537995 0.000000 2.863052 1.553671 2.537922 2.537967 0.000000 1.511119 2.847127 4.150357 3.317763 3.314061 0.000000 1.510947 2.847409 3.315484 4.150176 3.317926 2.452626 0.000000 1.511051 2.848068 3.319500 3.315519 4.150532 2.452866 2.452679 0.000000 3.061874 2.216222 1.106760 2.798392 3.517821 4.429534 3.634750 2.975561 0.000000 3.862595 2.195839 1.109411 2.778006 2.778129 5.014101 4.343651 4.346867 1.788741 0.000000 3.061526 2.215893 1.106794 3.517724 2.797864 4.427226 2.970624 3.640334 1.790884 1.789039 0.000000 3.060977 2.216433 3.518018 1.106809 2.798791 2.973061 4.428762 3.633861 3.826464 3.798770 4.393393 0.000000 3.061250 2.215939 2.797821 1.106757 3.517654 3.639305 4.427164 2.970820 2.602246 3.138235 3.825888 1.790699 0.000000 3.861904 2.195282 2.777585 1.109397 2.777182 4.344747 5.013713 4.343820 3.138730 2.555313 3.797890 1.789128 1.789259 0.000000 3.063211 2.216351 2.797022 3.517995 1.106803 3.636140 2.975790 4.430814 3.825498 3.136825 2.600824 3.827699 4.393332 3.796988 0.000000 3.862341 2.196092 2.779970 2.776785 1.109465 4.341296 4.346580 5.014991 3.800122 2.558103 3.141190 3.137153 3.797523 2.553543 1.788787 0.000000 3.058353 2.215426 3.517382 2.798948 1.106743 2.966216 3.635552 4.425096 4.392815 3.799163 3.824942 2.603944 3.826590 3.139783 1.790956 1.788979 0.000000 C4H12Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.1283 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:17SiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;;; 4.2309266 2.7191677 2.7191440 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= 1711 NPrTT= 7890 LenC2= 1699 LenP2D= 6100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 6.43D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -448.513474162417 -448.555149028436 -0.041674866020 -448.680498468529 -0.125349440092 -448.682001630381 -0.001503161852 -448.684232141985 -0.002230511604 -448.684248608167 -0.000016466183 -448.684249118939 -0.000000510772 -448.684237154978 0.000011963961 -448.684237234178 -0.000000079199 -448.684237235812 -0.000000001634 -448.684237238988 -0.000000003177 -448.684237239127 -0.000000000139 -448.684237239136 -0.000000000008 -448.684237239142 -0.000000000006 -448.684237239 14 4.467378698087e+02 -1.545490068981e+03 4.058521135884e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6736420. IVT= 39880 IEndB= 39880 NGot= 402653184 MDV= 396821399 LenX= 396821399 LenY= 396814234 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= 3403 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6732335. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.64D-15 1.85D-09 XBig12= 7.30D+01 4.01D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.64D-15 1.85D-09 XBig12= 3.30D+00 5.60D-01. 51 vectors produced by pass 2 Test12= 2.64D-15 1.85D-09 XBig12= 4.97D-03 1.42D-02. 51 vectors produced by pass 3 Test12= 2.64D-15 1.85D-09 XBig12= 1.33D-06 3.41D-04. 13 vectors produced by pass 4 Test12= 2.64D-15 1.85D-09 XBig12= 1.54D-10 2.01D-06. 1 vectors produced by pass 5 Test12= 2.64D-15 1.85D-09 XBig12= 2.34D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 218 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.744 0.005 65.309 -0.009 0.001 65.310 112.722 0.010 104.518 -0.020 0.006 104.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT215.100S 2017-07-13T16:25:45.000+02:00 -65.42913 -9.90876 -9.88563 -9.88562 -9.88561 -5.05501 -3.46533 -3.46533 -3.46443 -0.72439 -0.61415 -0.61414 -0.51116 -0.45611 -0.38975 -0.38553 -0.38551 -0.34183 -0.34182 -0.31821 -0.29723 -0.29720 -0.28512 -0.28509 -0.24105 0.02347 0.05708 0.05710 0.09241 0.10574 0.12064 0.12071 0.12355 0.16316 0.16333 0.17000 0.17859 0.17863 0.21763 0.21798 0.23595 0.23909 0.28655 0.28666 0.30889 0.30893 0.36226 0.36242 0.36800 0.37858 0.37879 0.39140 0.41397 0.48893 0.48907 0.51572 0.54473 0.82514 0.92876 0.94783 0.94787 0.96637 0.99724 0.99732 1.05390 1.07652 1.07667 1.11995 1.14229 1.14241 1.24644 1.25777 1.25780 4.87830 4.87834 4.91857 5.59220 22.50261 22.62613 22.62616 22.66395 142.91457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Si C C C C H H H H H H H H H H H H 0.438459 -0.193011 -0.658860 -0.658766 -0.658895 -0.069105 -0.069151 -0.069131 0.217117 0.211881 0.217131 0.217135 0.217145 0.211849 0.217161 0.211909 0.217133 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Si C C C C 0.231073 -0.193011 -0.012731 -0.012638 -0.012693 0.00000 -3.36918858e-01 5.35684801e-05 -2.66876944e-04 7.37437584e+01 5.13849306e-03 6.53093449e+01 -8.82338843e-03 1.42826243e-03 6.53096721e+01 -18.3980 -13.2720 0.0021 0.0026 0.0028 19.3787 126.7700 208.6608 210.9218 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 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 126.7454 208.6432 210.9070 214.3092 260.7183 266.2265 332.2472 354.3716 358.5576 564.0135 596.5579 598.6520 819.1089 857.6914 906.3559 907.3745 938.6081 939.7241 944.7303 1012.9146 1014.1385 1198.9363 1202.2438 1203.4923 1373.9985 1374.9741 1401.2020 1461.1333 1463.5666 1463.9059 1482.4164 1482.6491 1489.2263 2101.1526 2120.8910 2121.6577 2949.9013 2950.3059 2954.9649 3039.8273 3040.3270 3046.5721 3058.0649 3064.2814 3064.7928 1.0338 1.0550 1.9733 1.9666 1.0986 1.1027 2.9015 2.0475 2.0444 3.0190 1.3015 1.2965 2.6850 1.1135 1.0451 1.0445 1.6606 1.6663 1.2039 1.3879 1.3856 2.2281 2.8269 2.8435 1.1875 1.1882 1.1962 1.0491 1.0476 1.0480 1.0487 1.0487 1.0523 1.0197 1.0504 1.0504 1.0360 1.0361 1.0366 1.0979 1.0978 1.0960 1.1008 1.0993 1.0993 0.0098 0.0271 0.0517 0.0532 0.0440 0.0460 0.1887 0.1515 0.1549 0.5658 0.2729 0.2738 1.0614 0.4826 0.5058 0.5067 0.8619 0.8670 0.6331 0.8390 0.8396 1.8870 2.4074 2.4266 1.3209 1.3235 1.3837 1.3196 1.3221 1.3232 1.3578 1.3583 1.3750 2.6523 2.7837 2.7857 5.3118 5.3137 5.3328 5.9776 5.9791 5.9934 6.0655 6.0819 6.0837 0.0023 0.0155 0.2401 0.2068 0.0026 0.0030 0.2140 0.1525 0.1579 0.1759 26.3991 26.2943 15.3460 194.0858 34.7234 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