Gaussian 09 GINC-KIMIK2019 CBGUSER 000284133 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 183.64549999999997 0 1 AuxInfo=1/0/N:6,7,3,4,12,10,11,8,9,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ClSiCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2849.inp" -scrdir="/scratch/" chk=000284133.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000284133 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 35 28 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 2 3 4 5 6 13 14 7 15 16 8 9 17 18 19 20 21 22 10 23 11 24 12 25 12 26 27 2.0597 1.8679 1.8646 1.8621 1.526 1.1166 1.1168 1.5253 1.1163 1.1184 1.4051 1.4057 1.0982 1.0982 1.1028 1.0979 1.098 1.0993 1.3991 1.0975 1.3993 1.0934 1.3981 1.0877 1.3982 1.088 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 3 3 4 2 2 2 6 6 13 2 2 2 7 7 15 2 2 8 3 3 3 17 17 18 4 4 4 20 20 21 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 5 4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 105.6609 108.9608 107.6392 113.6587 112.5074 108.1884 115.7773 107.9844 107.5232 110.0428 109.8691 105.0757 115.8632 108.4138 106.7183 109.9066 110.1895 105.1727 120.7091 120.5413 118.7397 110.6674 112.2476 112.0064 107.0188 107.0055 107.6138 110.7621 112.2802 111.9918 107.106 106.9975 107.4176 120.7018 120.444 118.8539 120.6107 120.5776 118.8106 120.0143 120.0194 119.9661 120.0795 119.947 119.9733 119.8536 120.0789 120.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 9 9 2 2 8 8 5 5 23 23 5 5 24 24 8 8 25 25 9 9 26 26 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 175.0527 -61.1047 51.8036 55.6307 179.4733 -67.6183 -67.7652 56.0774 168.9858 -60.7961 63.2737 176.1054 56.7292 -179.201 -66.3693 -177.5487 -53.4789 59.3528 145.3734 -35.7835 29.3733 -151.7836 -97.0227 81.8204 178.6453 -61.8639 59.3312 55.8825 175.3733 -63.4316 -59.3457 60.145 -178.6599 179.2225 -61.0893 59.8641 55.9311 175.6193 -63.4273 -59.5203 60.1679 -178.8787 178.6518 -1.5241 -0.2118 179.6123 -178.6898 1.6906 0.1758 -179.4438 0.1048 179.9782 -179.722 0.1513 -0.0329 -179.8822 179.5932 -0.256 0.0417 179.9372 -179.8317 0.0638 -0.0774 -179.9729 179.7718 -0.1237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 6105 NPrTT= 29215 LenC2= 5716 LenP2D= 18366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.00D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00123 0.00308 0.00429 0.00498 0.01521 0.02031 0.02071 0.02094 0.02107 0.02112 0.02122 0.02142 0.02298 0.03079 0.03910 0.04242 0.04996 0.05096 0.05462 0.05502 0.05570 0.05654 0.07151 0.08315 0.08756 0.08805 0.11878 0.12450 0.14448 0.15490 0.15746 0.15980 0.16000 0.16002 0.16003 0.16008 0.16023 0.16085 0.16143 0.16503 0.17006 0.18830 0.21018 0.21609 0.21765 0.21980 0.22031 0.22276 0.22879 0.24943 0.26277 0.29808 0.30637 0.31747 0.31912 0.31944 0.32060 0.33583 0.33775 0.33889 0.33915 0.33926 0.34171 0.34578 0.35015 0.35062 0.35148 0.35520 0.41422 0.42151 0.44966 0.45884 0.45921 0.47057 RFO step: Lambda=-6.29106564D-08. 1 2 0.00114956 0.00000061 0.00000044 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 4.23444 3.60555 3.60904 3.59538 2.93332 2.09221 2.09122 2.92769 2.09276 2.09677 2.68842 2.68827 2.08889 2.09067 2.08948 2.08891 2.09019 2.08799 2.67026 2.07349 2.67030 2.07310 2.67242 2.07093 2.67220 2.07089 2.07107 1.83424 1.83546 1.88316 1.98422 1.95937 1.95569 1.97421 1.89943 1.88405 1.92805 1.92681 1.84631 1.98595 1.89137 1.88475 1.91377 1.92734 1.85574 2.10970 2.11107 2.06240 1.93380 1.94790 1.94949 1.87360 1.87765 1.87792 1.93570 1.94865 1.93676 1.87611 1.88238 1.88146 2.11226 2.09518 2.07574 2.11209 2.09591 2.07518 2.09486 2.09296 2.09537 2.09509 2.09263 2.09546 2.08967 2.09674 2.09677 3.08042 -1.05287 0.94322 1.08257 -3.05071 -1.05462 -1.16033 0.98957 2.98566 -1.10016 1.03347 3.03685 0.89696 3.03059 -1.24921 -3.14144 -1.00782 0.99557 1.57099 -1.56345 -0.44198 2.70676 -2.69977 0.44897 3.13740 -1.05885 1.04429 1.00341 3.09034 -1.08971 -1.03260 1.05433 -3.12572 3.11152 -1.07978 1.01961 0.99030 3.08218 -1.10161 -1.04897 1.04292 -3.14088 -3.13899 -0.00366 -0.00435 3.13098 3.13892 0.00279 0.00429 -3.13185 0.00198 3.13995 -3.13342 0.00455 -0.00185 -3.13964 3.13435 -0.00345 0.00058 3.13917 -3.13739 0.00120 -0.00064 -3.13924 3.13715 -0.00145 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00008 0.00002 0.00005 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00007 -0.00002 -0.00009 0.00016 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00004 0.00001 0.00000 -0.00003 0.00012 0.00000 -0.00047 0.00012 0.00027 -0.00002 0.00041 -0.00018 -0.00005 -0.00011 -0.00004 0.00004 0.00028 -0.00009 -0.00015 0.00010 -0.00018 0.00016 -0.00011 -0.00006 -0.00001 -0.00004 0.00003 0.00002 0.00007 -0.00007 -0.00002 0.00007 0.00000 0.00000 -0.00005 0.00000 0.00002 0.00002 -0.00004 0.00005 0.00008 -0.00012 0.00004 -0.00006 0.00002 0.00001 -0.00009 0.00008 -0.00006 0.00001 0.00005 -0.00008 0.00015 0.00021 0.00004 0.00026 0.00032 -0.00004 0.00018 0.00025 -0.00097 -0.00094 -0.00106 -0.00118 -0.00114 -0.00126 -0.00118 -0.00114 -0.00126 0.00022 0.00101 0.00019 0.00099 0.00051 0.00130 0.00049 0.00049 0.00039 0.00001 0.00001 -0.00009 0.00016 0.00016 0.00006 -0.00029 -0.00026 -0.00022 -0.00056 -0.00053 -0.00049 -0.00031 -0.00028 -0.00024 0.00064 0.00075 -0.00013 -0.00003 -0.00070 -0.00071 0.00008 0.00007 0.00010 0.00012 0.00000 0.00002 0.00001 -0.00005 0.00002 -0.00004 -0.00002 -0.00004 -0.00004 -0.00006 -0.00004 -0.00002 0.00001 0.00004 0.00002 0.00003 0.00002 -0.00006 -0.00005 -0.00003 0.00004 0.00002 0.00000 0.00002 -0.00006 0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00022 0.00004 -0.00007 -0.00030 0.00012 0.00001 -0.00016 0.00017 -0.00005 0.00002 -0.00003 0.00005 -0.00012 0.00010 -0.00013 0.00005 0.00002 0.00008 0.00004 -0.00011 0.00007 -0.00006 -0.00008 0.00002 0.00006 0.00002 0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00004 0.00009 -0.00003 -0.00006 0.00009 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00011 0.00016 0.00028 0.00008 0.00013 0.00025 0.00021 0.00026 0.00039 -0.00046 -0.00040 -0.00032 -0.00033 -0.00026 -0.00019 -0.00040 -0.00034 -0.00026 0.00017 -0.00021 -0.00011 -0.00049 0.00018 -0.00020 0.00034 0.00033 0.00034 0.00021 0.00020 0.00021 0.00014 0.00013 0.00015 -0.00009 -0.00011 -0.00008 -0.00018 -0.00019 -0.00017 -0.00032 -0.00034 -0.00031 -0.00004 -0.00029 0.00034 0.00009 0.00018 0.00011 -0.00020 -0.00026 -0.00021 -0.00025 0.00003 0.00000 -0.00006 0.00016 0.00000 0.00022 -0.00006 -0.00006 -0.00002 -0.00003 0.00019 0.00020 -0.00003 -0.00003 -0.00012 -0.00004 0.00000 -0.00014 0.00012 -0.00004 0.00004 0.00000 0.00001 0.00002 -0.00009 0.00004 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00018 0.00016 -0.00008 -0.00077 0.00025 0.00028 -0.00018 0.00059 -0.00023 -0.00003 -0.00014 0.00001 -0.00008 0.00037 -0.00022 -0.00010 0.00013 -0.00010 0.00020 -0.00022 0.00002 -0.00007 -0.00012 0.00005 0.00009 0.00009 -0.00003 -0.00006 0.00008 -0.00002 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00002 -0.00004 0.00004 -0.00007 0.00003 -0.00002 -0.00005 0.00007 -0.00002 0.00000 0.00002 0.00003 0.00030 0.00049 0.00011 0.00038 0.00057 0.00018 0.00045 0.00063 -0.00144 -0.00134 -0.00138 -0.00150 -0.00141 -0.00145 -0.00158 -0.00149 -0.00153 0.00039 0.00080 0.00008 0.00049 0.00069 0.00110 0.00083 0.00081 0.00073 0.00021 0.00020 0.00012 0.00030 0.00029 0.00021 -0.00039 -0.00036 -0.00030 -0.00074 -0.00072 -0.00066 -0.00064 -0.00061 -0.00055 0.00061 0.00046 0.00021 0.00006 -0.00052 -0.00059 -0.00012 -0.00019 -0.00011 -0.00012 0.00003 0.00002 -0.00006 0.00011 0.00001 0.00019 -0.00008 -0.00010 -0.00006 -0.00009 0.00016 0.00018 -0.00002 0.00001 4.23432 3.60551 3.60903 3.59524 2.93344 2.09217 2.09126 2.92769 2.09277 2.09680 2.68834 2.68831 2.08887 2.09068 2.08950 2.08891 2.09019 2.08801 2.67028 2.07349 2.67029 2.07312 2.67241 2.07093 2.67222 2.07089 2.07107 1.83443 1.83562 1.88308 1.98345 1.95962 1.95597 1.97403 1.90002 1.88382 1.92803 1.92667 1.84632 1.98587 1.89175 1.88453 1.91367 1.92746 1.85564 2.10991 2.11084 2.06241 1.93373 1.94779 1.94954 1.87368 1.87774 1.87789 1.93564 1.94873 1.93674 1.87612 1.88235 1.88147 2.11223 2.09516 2.07578 2.11210 2.09593 2.07514 2.09490 2.09289 2.09539 2.09507 2.09258 2.09553 2.08966 2.09674 2.09679 3.08045 -1.05257 0.94371 1.08268 -3.05033 -1.05405 -1.16015 0.99002 2.98630 -1.10159 1.03213 3.03547 0.89546 3.02918 -1.25066 3.14016 -1.00930 0.99404 1.57138 -1.56265 -0.44190 2.70725 -2.69908 0.45007 3.13823 -1.05803 1.04502 1.00362 3.09054 -1.08959 -1.03230 1.05462 -3.12551 3.11113 -1.08014 1.01931 0.98955 3.08146 -1.10227 -1.04961 1.04230 -3.14143 -3.13839 -0.00320 -0.00415 3.13104 3.13840 0.00219 0.00417 -3.13204 0.00187 3.13983 -3.13339 0.00457 -0.00191 -3.13953 3.13436 -0.00326 0.00050 3.13907 -3.13745 0.00112 -0.00048 -3.13905 3.13713 -0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.004807 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.058552e-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 R25 R26 R27 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 2 3 4 5 6 13 14 7 15 16 8 9 17 18 19 20 21 22 10 23 11 24 12 25 12 26 27 2.2408 1.908 1.9098 1.9026 1.5522 1.1071 1.1066 1.5493 1.1074 1.1096 1.4227 1.4226 1.1054 1.1063 1.1057 1.1054 1.1061 1.1049 1.413 1.0972 1.4131 1.097 1.4142 1.0959 1.4141 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 3 3 4 2 2 2 6 6 13 2 2 2 7 7 15 2 2 8 3 3 3 17 17 18 4 4 4 20 20 21 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 5 4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 105.0944 105.1642 107.8972 113.6873 112.2638 112.0528 113.1137 108.8296 107.948 110.4694 110.3979 105.786 113.7863 108.3678 107.9881 109.6509 110.4284 106.326 120.8771 120.9552 118.1665 110.7985 111.6066 111.6974 107.3492 107.5814 107.5969 110.9073 111.6494 110.9681 107.4929 107.8525 107.7995 121.0234 120.0447 118.9309 121.0136 120.0867 118.899 120.0265 119.9175 120.0556 120.0399 119.8989 120.0608 119.7295 120.1343 120.136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 9 9 2 2 8 8 5 5 23 23 5 5 24 24 8 8 25 25 9 9 26 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 176.4948 -60.3249 54.0426 62.0268 -174.7929 -60.4255 -66.4819 56.6984 171.0658 -63.0344 59.2134 173.9988 51.3921 173.6399 -71.5746 180.0086 -57.7436 57.0418 90.0112 -89.5793 -25.3236 155.086 -154.6857 25.7239 179.76 -60.6675 59.8334 57.4909 177.0635 -62.4357 -59.1637 60.4088 -179.0903 178.2771 -61.8667 58.4196 56.7398 176.5959 -63.1177 -60.1014 59.7547 -179.9589 -179.8511 -0.2098 -0.2495 179.3917 179.847 0.1597 0.2457 -179.4416 0.1135 179.9061 -179.5317 0.2609 -0.106 -179.8884 179.585 -0.1974 0.033 179.8613 -179.7593 0.069 -0.0367 -179.865 179.7453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.64549999999997 AuxInfo=1/0/N:6,7,3,4,12,10,11,8,9,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ClSiCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.059711 0.000000 3.131839 1.867864 0.000000 3.196037 1.864555 3.124202 0.000000 3.167682 1.862093 3.101482 3.018519 0.000000 4.559023 2.880426 1.526034 3.593316 3.685671 0.000000 3.647448 2.878222 3.604066 1.525260 4.420868 4.094930 0.000000 4.413490 2.848494 3.414475 3.887993 1.405081 3.475833 5.283723 0.000000 3.421465 2.846668 4.354136 3.737487 1.405674 5.078295 5.133050 2.418582 0.000000 5.519291 4.157928 4.783453 5.081306 2.437048 4.757183 6.544879 1.399115 2.795479 0.000000 4.762548 4.156350 5.493772 4.967048 2.436653 6.028523 6.423883 2.793967 1.399336 2.419867 0.000000 5.663613 4.677752 5.670943 5.532523 2.815872 5.897377 7.037343 2.422651 2.423679 1.398119 1.398168 0.000000 3.269715 2.454342 1.116647 4.054511 3.256735 2.178005 4.618977 3.456218 4.416634 4.697250 5.442795 5.560605 0.000000 3.173911 2.447943 1.116829 3.373752 4.024768 2.175911 3.365587 4.498723 5.165047 5.876294 6.400792 6.701906 1.772833 0.000000 3.375196 2.457157 4.058826 1.116298 3.138837 4.607103 2.175315 4.165821 3.433401 5.163901 4.593220 5.342901 4.868469 4.353733 0.000000 4.154426 2.434574 3.350283 1.118404 3.162943 3.327820 2.180531 3.652370 4.038383 4.779080 5.080432 5.393187 4.323588 3.771247 1.774957 0.000000 5.300690 3.843324 2.172047 4.612974 4.654816 1.098193 4.918858 4.334411 6.043096 5.529729 6.950965 6.735156 2.494038 2.513428 5.657801 4.366442 0.000000 4.903124 3.136078 2.191776 3.228576 4.106151 1.098214 3.533600 3.995621 5.454009 5.269140 6.446041 6.369818 3.108485 2.542124 4.289336 2.787336 1.765811 0.000000 4.952196 3.113070 2.192316 3.898340 3.314307 1.102829 4.720143 2.721286 4.710589 3.866161 5.453104 5.111559 2.564760 3.110160 4.770494 3.454021 1.769371 1.776313 0.000000 4.623433 3.841181 4.617585 2.172360 5.190252 4.907317 1.097933 6.000647 5.805649 7.180506 7.018485 7.628838 5.664095 4.398835 2.492654 2.520848 5.723231 4.179469 5.469372 0.000000 4.045359 3.128668 3.233195 2.191314 4.791856 3.537408 1.097979 5.465497 5.720301 6.800417 7.007019 7.475035 4.296059 2.810991 3.106517 2.547636 4.195534 2.892793 4.336754 1.766407 0.000000 3.196596 3.114616 3.923317 2.188755 4.753873 4.732913 1.099298 5.800619 5.292635 7.058810 6.647493 7.423782 4.800221 3.510040 2.559685 3.110665 5.496365 4.340511 5.419687 1.766231 1.771048 0.000000 4.760582 2.984988 2.960567 3.975112 2.177461 2.627420 5.212862 1.097458 3.420606 2.154973 3.891262 3.409358 3.058894 4.064666 4.508496 3.584807 3.396106 3.208300 1.715017 5.943452 5.178418 5.833983 0.000000 2.954540 2.982838 4.675809 3.709879 2.176047 5.612036 4.938856 3.417565 1.093403 3.888682 2.151365 3.406048 4.786950 5.299469 3.219208 4.265495 6.583491 5.918259 5.427307 5.588979 5.653565 4.895220 4.337326 0.000000 6.478572 5.007757 5.349367 5.886657 3.420729 5.060788 7.312299 2.159472 3.883175 1.087698 3.405814 2.158008 5.221462 6.464620 6.056482 5.441059 5.698347 5.586168 4.042495 7.920225 7.464777 7.907701 2.472970 4.976365 0.000000 5.303771 5.005620 6.450030 5.711022 3.420475 7.071582 7.119291 3.881970 2.159155 3.406143 1.088008 2.158385 6.380503 7.297056 5.175084 5.907403 8.001716 7.465720 6.530946 7.658040 7.797642 7.246212 4.979255 2.469447 4.304893 0.000000 6.696570 5.766087 6.717246 6.570195 3.904232 6.871808 8.084648 3.409477 3.410208 2.159757 2.159678 1.088360 6.559059 7.763017 6.326254 6.380620 7.666263 7.347880 6.019297 8.633172 8.535099 8.481056 4.305133 4.301510 2.486889 2.487023 0.000000 0.9956703 0.4872812 0.4127666 -9.90581 -9.90509 -9.89647 -9.89478 -9.88841 -9.88657 -9.88637 -9.15938 -6.98135 -6.97262 -6.97256 -5.08991 -3.50404 -3.49805 -3.49758 -0.78366 -0.75392 -0.69866 -0.68530 -0.67998 -0.67832 -0.57289 -0.55710 -0.54907 -0.54098 -0.47978 -0.43786 -0.41166 -0.40899 -0.40486 -0.39612 -0.37967 -0.37502 -0.36852 -0.35783 -0.33946 -0.33547 -0.32823 -0.31886 -0.31035 -0.30069 -0.29598 -0.28623 -0.28056 -0.25035 -0.24749 -0.23123 -0.22772 -0.04701 -0.03944 0.02448 0.04882 0.06247 0.07956 0.09558 0.09637 0.11317 0.12239 0.12972 0.13475 0.13986 0.14502 0.14595 0.15337 0.15736 0.16264 0.17434 0.18010 0.19037 0.19577 0.20759 0.21437 0.22893 0.23224 0.24487 0.24958 0.25938 0.27411 0.28001 0.28557 0.29628 0.29769 0.31610 0.32414 0.34025 0.34514 0.35531 0.36709 0.37109 0.37854 0.38770 0.39221 0.41846 0.42664 0.42807 0.43375 0.44050 0.45406 0.46795 0.48591 0.49551 0.51307 0.54127 0.55316 0.57598 0.59127 0.61404 0.62026 0.64528 0.66501 0.71710 0.73807 0.74888 0.75574 0.77909 0.82826 0.85102 0.90314 0.91198 0.91911 0.94044 0.94618 0.95774 0.98564 1.01720 1.02995 1.05837 1.07511 1.09641 1.10808 1.11766 1.12919 1.16290 1.16596 1.17577 1.21441 1.28289 1.30320 1.32068 1.39550 1.48909 4.89210 5.04423 5.12254 5.62996 5.93108 5.93609 5.99003 8.80659 22.34588 22.53850 22.55060 22.56378 22.57641 22.64374 22.66271 22.67071 22.68951 22.79941 142.99961 217.69585 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 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0.11423 0.37950 0.20385 0.46107 0.13115 -0.26977 0.78007 1.88510 -0.25650 2.09397 1.05945 0.20877 -0.19376 -0.19891 -0.07776 -0.10694 -0.39091 -0.14406 -0.31253 0.63115 0.65042 0.01212 -0.74087 0.36699 0.91086 -0.13328 3.40801 0.84244 1.25032 -0.32562 -0.23564 -0.64732 0.03347 0.08741 0.01434 0.37013 -0.59937 0.27726 -0.66673 -0.54270 0.14000 0.23461 0.23596 -0.41573 0.91802 -0.04954 -0.27180 -0.21990 0.53144 -0.85827 -0.47705 -2.35213 0.40476 -0.33691 0.14802 -2.64863 -0.75472 -0.68361 -1.32936 -1.66829 -2.06063 -0.01116 -0.01671 -0.03232 -0.01764 0.01863 0.00267 -0.00542 -0.00182 -0.10088 -0.08928 -0.01110 -0.05567 0.09529 0.00097 0.01851 0.04392 -0.01292 -0.03584 -0.00375 -0.00053 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|26 H 1S|2S|27 H 1S|2S 0.74379 1.22409 0.97369 1.01183 1.06002 0.98141 1.79989 1.79770 1.79241 0.22751 0.22765 0.22783 0.88656 0.85871 0.79387 0.94676 0.92301 0.83488 0.74959 1.22047 0.89712 1.08262 0.83771 0.30457 1.97747 1.97598 1.97245 0.00833 0.00865 0.00988 0.48187 0.46699 0.42970 0.18312 0.20956 0.09498 1.17418 0.81436 0.69877 0.77142 0.91712 0.91716 0.88430 0.23673 0.17433 0.15915 1.17419 0.81432 0.70056 0.76252 0.87523 0.91505 0.92426 0.08438 0.24229 0.22297 1.17433 0.81398 0.72906 0.60788 0.95947 0.88858 0.78523 0.04674 -0.06918 0.19094 1.17421 0.81434 0.72237 0.68777 0.92378 0.90216 0.88955 0.21198 0.18882 0.16376 1.17422 0.81438 0.72331 0.67925 0.86007 0.92511 0.93165 0.11535 0.21979 0.22509 1.17438 0.81396 0.75411 0.53228 0.92304 0.90922 0.78515 0.01350 0.16030 0.21708 1.17439 0.81400 0.75426 0.54007 0.92055 0.91220 0.78299 -0.01700 0.19254 0.22608 1.17438 0.81409 0.75486 0.51458 0.92306 0.91144 0.78710 0.03125 0.11992 0.22731 1.17439 0.81410 0.75570 0.51484 0.92560 0.91119 0.78310 0.04010 0.11540 0.20408 1.17440 0.81412 0.75672 0.52630 0.94165 0.89587 0.77997 0.14633 0.00229 0.19551 0.50185 0.24815 0.50239 0.24999 0.50262 0.24747 0.50181 0.26491 0.51386 0.25402 0.51379 0.26303 0.51783 0.26667 0.51412 0.26059 0.51438 0.26996 0.51130 0.25301 0.52058 0.28325 0.51742 0.23400 0.52001 0.24802 0.51971 0.24682 0.51949 0.24620 -0.4420 -1.3072 2.2548 2.6436 -81.4032 -83.6889 -94.3513 -3.2174 2.9268 0.5574 5.0779 2.7922 -7.8701 -3.2174 2.9268 0.5574 -120.2021 -33.7213 44.3142 -38.2764 -12.3305 23.0671 -33.5191 -18.8007 13.6498 12.2021 -2420.0016 -934.6173 -679.9576 -39.8369 49.1091 -28.6995 94.6678 89.2939 114.8532 -561.6915 -561.3803 -273.6041 25.0006 28.2755 -7.4949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.64549999999997 AuxInfo=1/0/N:6,7,3,4,12,10,11,8,9,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ClSiCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240767 0.000000 3.299711 1.907976 0.000000 3.302626 1.909819 3.196187 0.000000 3.355772 1.902595 3.164004 3.161619 0.000000 4.743380 2.893971 1.552246 3.680087 3.690250 0.000000 3.694076 2.904199 3.587380 1.549264 4.547015 4.131180 0.000000 4.131567 2.902065 3.459904 4.444386 1.422652 3.845955 5.726863 0.000000 4.127808 2.903087 4.447940 3.458674 1.422569 4.830890 4.980453 2.440958 0.000000 5.333681 4.227014 4.842801 5.589367 2.468350 5.044219 6.975827 1.413039 2.822756 0.000000 5.330687 4.227657 5.593005 4.840915 2.468179 5.831617 6.375999 2.822516 1.413063 2.445991 0.000000 5.844547 4.756511 5.757447 5.754401 2.853922 5.923661 7.254793 2.448774 2.448858 1.414183 1.414066 0.000000 3.413166 2.495943 1.107149 4.123538 3.330069 2.199372 4.580725 3.216148 4.732427 4.549007 5.724517 5.652156 0.000000 3.337244 2.483199 1.106627 3.383389 4.085442 2.198067 3.275225 4.499697 5.296806 5.900259 6.529755 6.786455 1.765510 0.000000 3.398364 2.491341 4.118266 1.107441 3.327982 4.695930 2.186457 4.729839 3.218354 5.723938 4.552433 5.653899 4.929591 4.339426 0.000000 4.288216 2.487442 3.480699 1.109565 3.316702 3.480471 2.198033 4.518897 3.484605 5.547601 4.741374 5.642107 4.461877 3.821082 1.774369 0.000000 5.500183 3.876873 2.202247 4.688240 4.681250 1.105393 4.922538 4.629041 5.878681 5.770210 6.815660 6.771310 2.535648 2.544776 5.735619 4.502962 0.000000 5.070621 3.115377 2.213183 3.270837 4.074546 1.106336 3.575224 4.522007 4.993062 5.686741 6.068803 6.369271 3.126087 2.565304 4.332825 2.872443 1.781915 0.000000 5.114574 3.109205 2.213846 4.018367 3.282629 1.105704 4.798906 3.211614 4.353936 4.230583 5.153426 5.103859 2.580544 3.125613 4.907116 3.664051 1.784057 1.784993 0.000000 4.646318 3.885082 4.628829 2.201005 5.358765 4.984704 1.105406 6.610928 5.572289 7.784931 6.922782 7.921909 5.653288 4.317519 2.517401 2.551604 5.758556 4.261877 5.609454 0.000000 4.137695 3.139509 3.185527 2.210888 4.868861 3.533560 1.106081 5.869886 5.518329 7.177273 6.892113 7.621187 4.226906 2.703351 3.116563 2.560927 4.155666 2.911351 4.368421 1.783360 0.000000 3.145547 3.098540 3.828633 2.201407 4.838131 4.708052 1.104915 5.990164 5.326258 7.273434 6.736015 7.595672 4.667494 3.353812 2.558902 3.119161 5.440063 4.345125 5.425435 1.786514 1.786456 0.000000 4.130288 3.026528 2.980282 4.774914 2.188830 3.428005 5.854418 1.097241 3.441701 2.168107 3.919615 3.435587 2.450451 3.999342 5.242530 4.909511 4.016566 4.306984 2.897714 6.828770 5.824449 6.059600 0.000000 4.124682 3.029022 4.779286 2.981685 2.189038 5.197762 4.472894 3.441801 1.097036 3.919644 2.167611 3.435198 5.247446 5.472530 2.455947 3.052915 6.291825 5.153324 4.881790 4.902860 5.174953 4.827966 4.359738 0.000000 6.093086 5.079508 5.398051 6.557564 3.457735 5.526005 7.885994 2.177686 3.918632 1.095886 3.440271 2.180200 4.928452 6.456673 6.763183 6.503621 6.088925 6.284466 4.665955 8.737754 7.997014 8.165855 2.490438 5.015518 0.000000 6.088244 5.080355 6.561568 5.396708 3.457445 6.764508 6.924723 3.918371 2.177491 3.440306 1.095867 2.180133 6.764242 7.456256 4.933600 5.248985 7.775814 6.890426 6.096279 7.335377 7.537879 7.300441 5.015467 2.489507 4.347785 0.000000 6.875675 5.852472 6.809147 6.805987 3.949885 6.904394 8.320751 3.442539 3.442601 2.181108 2.181021 1.095964 6.654791 7.852604 6.657205 6.645844 7.705790 7.355795 6.020850 8.953251 8.695772 8.671165 4.338805 4.338289 2.513253 2.513240 0.000000 0.9589104 0.4385693 0.4092806 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 29215 LenC2= 5676 LenP2D= 18176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.11D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1138.53382148910 -1138.63356550352 -0.099744014417 -1138.85490080722 -0.221335303703 -1138.85591361691 -0.001012809695 -1138.85973919332 -0.003825576409 -1138.85997458607 -0.000235392744 -1138.86000753020 -0.000032944127 -1138.85998421565 0.000023314550 -1138.85998417433 0.000000041319 -1138.85998444589 -0.000000271568 -1138.85998458050 -0.000000134609 -1138.85998459332 -0.000000012813 -1138.85998459363 -0.000000000312 -1138.85998459366 -0.000000000036 -1138.85998459366 0.000000000006 -1138.85998459 15 1.135126375180e+03 -4.467288183556e+03 1.302504466774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73888149e-01 -5.14304925e-01 8.87122973e-01 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 17 14 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011281351 0.028810058 -0.044027599 -0.008704147 -0.020794849 0.031188032 0.008446613 -0.007279864 -0.016654874 -0.005040609 0.007994848 0.015576350 0.001978930 0.000321693 -0.003161315 -0.000379267 -0.007532866 0.006253363 0.007959299 0.002659682 0.000922487 0.002131544 -0.010588509 0.004101220 0.000119238 0.008745891 -0.002298069 -0.003604801 -0.007349261 0.003768471 -0.003612169 0.008040793 -0.002658094 -0.010167533 -0.000326604 0.001909146 0.002270570 0.002320817 0.003769750 -0.004496596 -0.001168609 0.001414431 0.001353868 -0.004564141 -0.000579646 0.001050750 0.002889628 -0.003393015 0.001840373 -0.004671176 -0.000504637 0.002183162 0.002275242 0.004198244 0.003049386 -0.002330764 0.001155576 0.002533048 0.002371488 0.004153969 0.002231306 -0.005096486 -0.000380789 0.000354605 0.001673940 -0.003845336 -0.004085706 0.002844340 -0.000882966 0.001952012 0.001008868 -0.001650842 -0.002504882 -0.004645908 0.002311529 -0.002901147 0.004422446 -0.001442731 -0.005239197 -0.000030698 0.000757344 0.044027599 0.008709179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1138.87644777000 -1138.87653581185 -0.000088041852 -1138.87653585154 -0.000000039687 -1138.87681800632 -0.000282154787 -1138.87681780653 0.000000199795 -1138.87681821124 -0.000000404707 -1138.87681836922 -0.000000157984 -1138.87681837291 -0.000000003686 -1138.87681837317 -0.000000000261 -1138.87681837329 -0.000000000121 -1138.87681837329 0.000000000002 -1138.87681837 11 1.134378875965e+03 -4.422592165291e+03 1.280627239703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.661155 -65.478142 -9.916784 -9.916666 -9.916635 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0.573164 0.610463 0.615104 0.642683 0.685218 0.690329 0.711774 0.730134 0.756003 0.769961 0.813397 0.886659 0.894755 0.898273 0.910428 0.913318 0.936652 0.943868 0.978892 0.996966 1.018148 1.052160 1.063402 1.086259 1.095941 1.110207 1.112880 1.123437 1.147317 1.159089 1.184936 1.251890 1.284990 1.325329 1.347509 1.477764 4.871147 5.064509 5.081290 5.603818 5.936960 5.940082 5.968147 8.720053 22.331765 22.539173 22.544404 22.547186 22.568662 22.631095 22.642223 22.650730 22.671854 22.770358 142.959256 217.595550 137.017036 92.155164 15.955171 15.956105 15.955151 15.955788 15.955833 15.955221 15.958163 15.957382 15.957270 15.958034 21.397535 20.482143 20.495227 20.495328 13.058425 12.094196 12.095586 12.095973 1.485170 2.543536 1.819909 1.497984 1.495787 1.600581 1.440924 1.319444 1.450772 1.472081 1.051850 1.412757 1.177312 1.266945 1.047919 1.042972 1.176213 1.028309 1.131676 1.360196 1.048089 1.271560 1.118477 1.070545 1.091367 1.344640 1.811340 1.546514 1.543612 1.944702 2.006808 1.177383 1.441336 1.515778 1.368943 2.177252 1.260196 1.337985 1.297036 1.480409 1.256551 1.302338 1.183417 1.294643 1.293056 1.027276 1.076824 1.220007 1.138665 1.035738 1.071290 1.224815 0.965431 1.242004 1.062212 1.284048 1.197548 1.067047 1.104144 1.142852 1.108147 1.399059 1.152498 1.373545 1.355040 1.363594 1.314539 1.556532 1.560159 1.471177 1.808540 1.682612 1.793466 1.719359 1.519454 1.577956 1.702065 1.974086 2.270120 2.242876 2.286938 2.330081 2.410599 1.746805 1.685460 1.818735 2.232433 2.237423 1.675176 2.187739 2.147356 2.244699 2.975418 2.096602 2.140501 2.609025 2.968843 2.952452 3.055432 2.921983 2.594044 2.866573 2.817521 3.186250 2.967707 3.081914 3.002678 3.120838 2.957041 3.060788 3.053329 2.626012 2.589249 2.568955 2.844136 2.621037 2.628859 2.699329 2.604880 2.595423 2.621062 2.679933 2.612222 2.739717 2.735480 2.892593 9.889894 9.741677 9.727753 21.945223 16.504490 16.505779 16.613932 34.761505 57.406930 57.407084 57.407974 57.406929 57.409064 57.379782 57.380715 57.393758 57.395206 57.380846 369.887042 561.749490 1.134378875965D+03 PT2808.500S 2018-03-30T06:04:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Si C C C C C C C C C C H H H H H H H H H H H H H H H -0.311615 1.088937 -0.747514 -0.715762 -0.127030 -0.678757 -0.668221 -0.283012 -0.300079 -0.258008 -0.238501 -0.233176 0.249997 0.247618 0.249910 0.233271 0.232120 0.223180 0.215499 0.225289 0.215661 0.235691 0.196169 0.248585 0.231969 0.233468 0.234312 0.00000 -9.91469 -9.91458 -9.90998 -9.89756 -9.89548 -9.89498 -9.89158 -9.14045 -6.96301 -6.95405 -6.95398 -5.09799 -3.51195 -3.50678 -3.50636 -0.78061 -0.71753 -0.69126 -0.68371 -0.68015 -0.67856 -0.57077 -0.56060 -0.54871 -0.54458 -0.47754 -0.44049 -0.40942 -0.40696 -0.40555 -0.39707 -0.38088 -0.37422 -0.37143 -0.34944 -0.33530 -0.33332 -0.32856 -0.31410 -0.31127 -0.30887 -0.29165 -0.27676 -0.27259 -0.24406 -0.23984 -0.23421 -0.23296 -0.06314 -0.04658 0.00607 0.03937 0.05453 0.06015 0.08360 0.09812 0.10750 0.11866 0.12174 0.12616 0.12875 0.13782 0.13953 0.14322 0.15618 0.16016 0.16811 0.17270 0.17947 0.19315 0.20446 0.20766 0.21778 0.22295 0.24303 0.24654 0.25131 0.26338 0.27298 0.28044 0.29013 0.29887 0.30792 0.31706 0.33456 0.33950 0.34373 0.36043 0.36637 0.36803 0.37336 0.39848 0.40197 0.41354 0.41892 0.42609 0.43367 0.43794 0.44523 0.48477 0.49753 0.50383 0.51988 0.54111 0.56103 0.57316 0.61046 0.61510 0.64268 0.68522 0.69033 0.71177 0.73013 0.75600 0.76996 0.81340 0.88666 0.89476 0.89827 0.91043 0.91332 0.93665 0.94387 0.97889 0.99697 1.01815 1.05216 1.06340 1.08626 1.09594 1.11021 1.11288 1.12344 1.14732 1.15909 1.18494 1.25189 1.28499 1.32533 1.34751 1.47776 4.87115 5.06451 5.08129 5.60382 5.93696 5.94008 5.96815 8.72005 22.33176 22.53917 22.54440 22.54719 22.56866 22.63109 22.64222 22.65073 22.67185 22.77036 142.95926 217.59555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.66116 -65.47814 -9.91678 -9.91667 -9.91664 -9.91469 -9.91458 -9.90998 -9.89756 -9.89548 -9.89498 -9.89158 -9.14045 -6.96301 -6.95405 -6.95398 -5.09799 -3.51195 -3.50678 -3.50636 -0.78061 -0.71753 -0.69126 -0.68371 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|26 H 1S|2S|27 H 1S|2S 0.74381 1.22407 0.97380 1.01270 1.06318 0.96705 1.79975 1.79892 1.78946 0.22824 0.22829 0.22894 0.87661 0.86591 0.74448 0.97588 0.96762 0.83224 0.74963 1.22042 0.89802 1.08268 0.83317 0.36780 1.97618 1.97645 1.96768 0.00924 0.00903 0.01277 0.46520 0.46522 0.36210 0.14948 0.22670 0.14854 1.17421 0.81437 0.69926 0.78420 0.91907 0.90995 0.86983 0.25085 0.20784 0.11751 1.17422 0.81436 0.70125 0.76900 0.86731 0.91857 0.91073 0.11293 0.25159 0.21655 1.17439 0.81402 0.72796 0.64442 0.93762 0.88563 0.77467 0.07300 -0.09307 0.19727 1.17425 0.81440 0.72129 0.69679 0.92568 0.90814 0.86405 0.21969 0.21116 0.13993 1.17425 0.81438 0.72186 0.69362 0.84533 0.92120 0.93189 0.11602 0.21449 0.22624 1.17442 0.81402 0.75472 0.55543 0.91487 0.91245 0.77034 -0.00811 0.18583 0.23003 1.17442 0.81402 0.75474 0.55542 0.91823 0.91098 0.76880 0.00850 0.16736 0.22035 1.17442 0.81412 0.75541 0.52508 0.91772 0.91065 0.77413 0.03906 0.10728 0.21638 1.17442 0.81413 0.75534 0.52558 0.91508 0.91141 0.77606 0.01685 0.11278 0.23193 1.17444 0.81415 0.75736 0.53896 0.93809 0.89242 0.76606 0.14290 -0.00297 0.20749 0.50679 0.24765 0.50582 0.23656 0.50666 0.24612 0.50498 0.25991 0.51058 0.26022 0.51075 0.27019 0.51027 0.25758 0.51078 0.26699 0.51128 0.27536 0.50808 0.25087 0.51752 0.25300 0.51752 0.25778 0.51573 0.25401 0.51572 0.25428 0.51565 0.25236 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Si C C C C C C C C C C H H H H H H H H H H H H H H H -0.320931 1.079715 -0.747103 -0.736513 -0.135909 -0.675378 -0.659296 -0.304003 -0.292837 -0.234251 -0.233578 -0.228900 0.245559 0.257624 0.247214 0.235107 0.229197 0.219062 0.232145 0.222224 0.213363 0.241049 0.229477 0.224701 0.230264 0.230003 0.231994 0.00000 -3.54302598e-01 -4.48017694e-01 1.27680046e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9005 -1.1387 3.2453 3.5552 -80.4571 -82.0823 -98.0020 -1.5211 4.5526 5.8700 6.3900 4.7648 -11.1548 -1.5211 4.5526 5.8700 -122.9476 -13.3772 66.4709 -36.4907 -7.9505 29.9800 -36.5513 -10.3649 18.9788 -2.0550 -2521.4316 -891.1895 -792.3125 -35.6984 80.3619 -40.5328 60.7109 123.2229 53.1670 -569.9653 -610.5315 -283.2224 40.7742 32.2897 -20.5483 0 -1138.8768184 7.564E-9 1.405E-5 4.7508416,3.5425127,-8.2933543,-1.1309119,3.3847475,4.3641745 C01 [X(C10H15Cl1Si1)] -0.3543026 -0.4480177 1.2768005 @ -0.000021269 0.000010431 0.000024512 -0.000030164 0.000034582 -0.000029885 -0.000014215 0.000013462 -0.000019593 0.000021940 -0.000012064 0.000002208 -0.000009330 -0.000061987 -0.000024077 0.000002939 -0.000026749 0.000020717 0.000009863 -0.000010044 0.000000799 0.000014731 0.000008857 0.000006762 -0.000000015 0.000008224 0.000000152 -0.000008340 0.000018742 -0.000000934 0.000002870 0.000000796 0.000010131 -0.000000729 -0.000011981 -0.000001185 0.000022090 -0.000011223 0.000004162 0.000010990 0.000014678 0.000001902 0.000013937 0.000012161 0.000021610 -0.000018850 -0.000011322 0.000001343 0.000002164 0.000006590 -0.000020329 -0.000001833 0.000007530 -0.000009417 -0.000005995 0.000001702 0.000000959 -0.000007462 0.000002012 0.000006651 0.000003090 0.000001060 0.000002610 -0.000003046 0.000003266 0.000001274 0.000008473 0.000004523 -0.000005051 0.000002172 0.000003141 0.000012388 0.000004021 -0.000003923 -0.000007903 0.000002331 0.000000795 0.000004064 -0.000000364 -0.000003257 -0.000003870 183.64549999999997 AuxInfo=1/0/N:6,7,3,4,12,10,11,8,9,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ClSiCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000284133 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15ClSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.64549999999997 0 1 AuxInfo=1/0/N:6,7,3,4,12,10,11,8,9,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ClSiCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3823.inp" -scrdir="/scratch/" chk=000284133-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284133 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 35 28 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000045 0.091694 0.033239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.569932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.7092232700 166 372 166 53 53 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.64549999999997 AuxInfo=1/0/N:6,7,3,4,12,10,11,8,9,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ClSiCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240768 0.000000 3.299712 1.907975 0.000000 3.302626 1.909820 3.196187 0.000000 3.355772 1.902596 3.164004 3.161620 0.000000 4.743381 2.893971 1.552246 3.680087 3.690251 0.000000 3.694076 2.904199 3.587380 1.549265 4.547016 4.131180 0.000000 4.131567 2.902064 3.459904 4.444386 1.422651 3.845955 5.726863 0.000000 4.127808 2.903088 4.447940 3.458674 1.422570 4.830890 4.980454 2.440958 0.000000 5.333681 4.227014 4.842801 5.589367 2.468350 5.044219 6.975827 1.413040 2.822756 0.000000 5.330686 4.227657 5.593004 4.840915 2.468179 5.831617 6.375999 2.822515 1.413063 2.445990 0.000000 5.844547 4.756511 5.757446 5.754401 2.853921 5.923661 7.254794 2.448773 2.448858 1.414183 1.414066 0.000000 3.413167 2.495942 1.107149 4.123538 3.330069 2.199372 4.580725 3.216148 4.732427 4.549007 5.724516 5.652156 0.000000 3.337244 2.483199 1.106628 3.383389 4.085442 2.198067 3.275225 4.499697 5.296807 5.900258 6.529754 6.786454 1.765510 0.000000 3.398364 2.491341 4.118266 1.107440 3.327982 4.695930 2.186457 4.729839 3.218354 5.723938 4.552433 5.653899 4.929591 4.339426 0.000000 4.288216 2.487442 3.480699 1.109566 3.316703 3.480470 2.198034 4.518897 3.484605 5.547601 4.741374 5.642107 4.461877 3.821081 1.774369 0.000000 5.500184 3.876873 2.202247 4.688241 4.681250 1.105394 4.922538 4.629041 5.878681 5.770211 6.815659 6.771310 2.535649 2.544776 5.735619 4.502961 0.000000 5.070622 3.115377 2.213183 3.270838 4.074546 1.106336 3.575224 4.522006 4.993062 5.686741 6.068803 6.369271 3.126087 2.565303 4.332825 2.872443 1.781914 0.000000 5.114575 3.109205 2.213846 4.018367 3.282630 1.105704 4.798906 3.211614 4.353937 4.230584 5.153426 5.103859 2.580543 3.125612 4.907116 3.664051 1.784056 1.784993 0.000000 4.646318 3.885083 4.628829 2.201006 5.358766 4.984705 1.105406 6.610928 5.572290 7.784932 6.922782 7.921909 5.653288 4.317520 2.517401 2.551604 5.758556 4.261878 5.609455 0.000000 4.137695 3.139509 3.185527 2.210888 4.868862 3.533560 1.106080 5.869885 5.518329 7.177273 6.892113 7.621186 4.226906 2.703351 3.116562 2.560927 4.155666 2.911351 4.368421 1.783361 0.000000 3.145548 3.098541 3.828633 2.201407 4.838132 4.708052 1.104916 5.990164 5.326258 7.273435 6.736015 7.595672 4.667494 3.353812 2.558902 3.119161 5.440063 4.345125 5.425436 1.786514 1.786456 0.000000 4.130288 3.026528 2.980282 4.774914 2.188830 3.428006 5.854418 1.097241 3.441701 2.168107 3.919614 3.435586 2.450451 3.999342 5.242530 4.909512 4.016566 4.306985 2.897715 6.828771 5.824449 6.059601 0.000000 4.124682 3.029023 4.779286 2.981685 2.189038 5.197762 4.472895 3.441800 1.097035 3.919643 2.167611 3.435197 5.247445 5.472529 2.455948 3.052916 6.291825 5.153325 4.881790 4.902861 5.174953 4.827966 4.359738 0.000000 6.093087 5.079509 5.398051 6.557565 3.457735 5.526006 7.885995 2.177687 3.918632 1.095887 3.440271 2.180200 4.928452 6.456674 6.763183 6.503621 6.088925 6.284467 4.665956 8.737755 7.997014 8.165856 2.490438 5.015518 0.000000 6.088244 5.080355 6.561567 5.396708 3.457445 6.764507 6.924724 3.918370 2.177490 3.440306 1.095867 2.180133 6.764242 7.456255 4.933600 5.248985 7.775814 6.890426 6.096280 7.335377 7.537879 7.300441 5.015467 2.489506 4.347785 0.000000 6.875675 5.852472 6.809147 6.805987 3.949884 6.904393 8.320751 3.442539 3.442600 2.181108 2.181021 1.095964 6.654790 7.852603 6.657204 6.645844 7.705790 7.355795 6.020850 8.953251 8.695771 8.671165 4.338804 4.338288 2.513253 2.513239 0.000000 C10H15ClSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.64549999999997 AuxInfo=1/0/N:6,7,3,4,12,10,11,8,9,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ClSiCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9589103 0.4385693 0.4092806 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= 6105 NPrTT= 29215 LenC2= 5676 LenP2D= 18176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.11D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1138.56694288568 -1138.65328648311 -0.086343597428 -1138.86818756918 -0.214901086067 -1138.86610571226 0.002081856917 -1138.87450409788 -0.008398385617 -1138.87666266515 -0.002158567275 -1138.87669332310 -0.000030657951 -1138.87669565727 -0.000002334167 -1138.87682543050 -0.000129773228 -1138.87682561660 -0.000000186099 -1138.87682559910 0.000000017495 -1138.87682572490 -0.000000125794 -1138.87682573087 -0.000000005969 -1138.87682573150 -0.000000000632 -1138.87682573151 -0.000000000014 -1138.87682573150 0.000000000014 -1138.87682573 16 1.134379073334e+03 -4.422592739020e+03 1.280627616685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407234. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.13D-15 1.19D-09 XBig12= 2.54D+02 9.71D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 3.99D+01 1.68D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 1.86D-01 5.65D-02. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 3.23D-05 7.76D-04. 44 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 1.00D-08 1.36D-05. 3 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 7.64D-13 9.11D-08. 2 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 3.72D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 373 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.075 -2.493 124.851 2.520 13.531 113.260 276.612 -9.864 221.899 11.816 38.464 205.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1153S 2018-03-30T06:09:14.000+02:00 -100.66114 -65.47813 -9.91678 -9.91666 -9.91663 -9.91468 -9.91458 -9.90998 -9.89755 -9.89548 -9.89498 -9.89158 -9.14043 -6.96300 -6.95404 -6.95397 -5.09798 -3.51194 -3.50677 -3.50635 -0.78060 -0.71752 -0.69126 -0.68371 -0.68015 -0.67856 -0.57077 -0.56060 -0.54871 -0.54458 -0.47754 -0.44049 -0.40942 -0.40696 -0.40555 -0.39707 -0.38088 -0.37422 -0.37143 -0.34944 -0.33530 -0.33332 -0.32856 -0.31410 -0.31127 -0.30887 -0.29165 -0.27675 -0.27259 -0.24405 -0.23983 -0.23420 -0.23297 -0.06314 -0.04659 0.00607 0.03936 0.05453 0.06015 0.08359 0.09812 0.10751 0.11866 0.12175 0.12616 0.12875 0.13783 0.13953 0.14322 0.15619 0.16016 0.16811 0.17270 0.17948 0.19316 0.20446 0.20767 0.21780 0.22294 0.24305 0.24654 0.25131 0.26339 0.27298 0.28051 0.29013 0.29887 0.30792 0.31707 0.33459 0.33949 0.34373 0.36043 0.36637 0.36806 0.37336 0.39851 0.40197 0.41355 0.41892 0.42609 0.43365 0.43794 0.44523 0.48476 0.49754 0.50385 0.51987 0.54111 0.56105 0.57320 0.61046 0.61509 0.64268 0.68523 0.69035 0.71178 0.73014 0.75603 0.76995 0.81338 0.88667 0.89476 0.89826 0.91043 0.91332 0.93666 0.94387 0.97888 0.99699 1.01817 1.05216 1.06341 1.08626 1.09595 1.11021 1.11289 1.12344 1.14732 1.15908 1.18494 1.25189 1.28500 1.32533 1.34751 1.47777 4.87116 5.06453 5.08130 5.60383 5.93695 5.94010 5.96816 8.72007 22.33177 22.53918 22.54441 22.54719 22.56867 22.63110 22.64223 22.65073 22.67186 22.77036 142.95927 217.59557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Si C C C C C C C C C C H H H H H H H H H H H H H H H -0.321002 1.079689 -0.747059 -0.736499 -0.135856 -0.675312 -0.659325 -0.304066 -0.292861 -0.234304 -0.233579 -0.228886 0.245572 0.257630 0.247225 0.235104 0.229189 0.219051 0.232133 0.222225 0.213370 0.241069 0.229486 0.224732 0.230288 0.230006 0.231979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Si C C C C C C C C C C -0.321002 1.079689 -0.243857 -0.254170 -0.135856 0.005061 0.017339 -0.074580 -0.068128 -0.004016 -0.003573 0.003093 0.00000 -4.79740067e-01 8.11007375e-01 -1.03378108e+00 1.71075380e+02 -2.49326561e+00 1.24851020e+02 2.52011130e+00 1.35307491e+01 1.13260216e+02 -14.3133 -4.6956 -0.0022 0.0012 0.0013 11.4117 18.7851 46.8290 56.0979 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8350 46.7970 56.0561 80.8798 90.0352 119.2672 138.9587 162.5840 200.1188 219.5983 238.5450 260.4963 275.3533 309.2470 389.5820 406.8445 450.0809 487.5633 605.1383 614.1418 681.8585 702.2731 707.1822 736.5001 746.6183 753.3710 858.7130 926.0705 971.8120 979.3019 984.4492 988.5404 991.8520 998.9515 1000.6165 1020.0433 1023.3764 1033.9858 1079.6058 1104.7610 1175.3019 1198.4113 1233.4860 1236.9726 1251.8697 1258.9932 1311.9198 1367.5017 1393.5077 1397.2526 1420.1527 1430.7229 1446.7847 1472.0114 1484.3453 1485.1633 1485.7865 1487.8678 1578.5299 1598.1278 2974.7430 2976.0138 2978.5632 2997.7898 3035.1954 3046.5442 3067.7436 3069.0152 3075.1375 3081.3571 3116.9550 3119.6142 3132.9345 3145.3012 3162.3098 3.8154 2.6113 3.3971 4.0510 3.1322 4.1136 2.5032 1.4877 4.0064 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