Gaussian 09 GINC-KIMIK2125 CBGUSER 000083734 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 255.13059999999984 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,6,7,8,5,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28ClClSiC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s8;s13s14;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8122.inp" -scrdir="/scratch/" chk=000083734.chk nprocshared=8 mem=31GB #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 000083734 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 35 35 28 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 3 3 4 5 6 7 11 12 9 17 10 18 9 10 15 19 20 13 21 14 22 16 23 16 24 25 26 27 28 2.0229 2.0254 1.8632 1.8292 1.3949 1.3948 1.4124 1.4122 1.3949 1.0872 1.3949 1.0869 1.3949 1.3948 1.4914 1.0869 1.0869 1.3949 1.0889 1.3949 1.0874 1.3948 1.086 1.3949 1.086 1.0954 1.0954 1.0945 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 3 3 6 3 3 11 4 4 9 4 4 10 9 9 10 6 6 8 7 7 8 5 5 13 5 5 14 11 11 16 12 12 16 8 8 8 25 25 26 13 13 14 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 2 4 5 4 5 5 6 7 7 11 12 12 9 17 17 10 18 18 10 15 15 8 19 19 8 20 20 13 21 21 14 22 22 16 23 23 16 24 24 25 26 27 26 27 27 14 28 28 109.3895 106.4393 112.6562 109.3018 107.8686 111.1481 120.0136 119.989 119.9974 121.1582 121.2576 117.5842 119.9993 121.9098 118.0887 120.0001 122.0622 117.9343 119.9947 120.0262 119.9792 120.0042 119.3231 120.6724 120.0043 119.33 120.6653 121.2068 120.7156 118.0775 121.211 121.4657 117.3233 120.0026 120.0173 119.98 119.9975 120.0404 119.9621 111.1338 111.1647 110.0653 106.9856 108.711 108.6794 119.9978 120.0021 120.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 1 1 2 2 4 4 3 3 7 7 3 3 6 6 3 3 12 12 3 3 11 11 4 4 17 17 4 4 18 18 10 10 15 15 9 9 15 15 9 9 9 10 10 10 5 5 21 21 5 5 22 22 11 11 23 23 12 12 24 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 6 7 6 7 6 7 11 12 11 12 11 12 9 17 9 17 10 18 10 18 13 21 13 21 14 22 14 22 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 25 26 27 25 26 27 16 23 16 23 16 24 16 24 14 28 14 28 13 28 13 28 -93.0136 87.0115 148.9461 -31.0288 29.9947 -149.9802 179.3578 -0.6578 -59.8084 120.176 59.999 -120.0166 -179.9986 0.5452 -0.0237 -179.4799 179.9966 -0.7002 0.0217 179.3249 179.9744 -0.0768 -0.0105 179.9383 -179.9801 0.0095 0.0049 179.9944 0.0123 -179.7849 179.4891 -0.3081 -0.0083 179.7566 -179.3399 0.425 0.0011 179.7955 179.961 -0.2446 -0.0031 -179.7648 -179.963 0.2752 -148.9243 -29.8785 90.5888 31.0356 150.0814 -89.4512 0.0086 179.9776 -179.9414 0.0275 0.0027 -179.9941 -179.9873 0.016 -0.0008 179.9879 -179.9698 0.0189 -0.0048 -179.9935 179.9919 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7720 LenP2D= 24010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.71D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00309 0.00877 0.01522 0.01672 0.01887 0.01910 0.02044 0.02052 0.02088 0.02140 0.02145 0.02148 0.02152 0.02157 0.02160 0.02162 0.02166 0.02215 0.02264 0.02505 0.06610 0.07114 0.07323 0.07737 0.12358 0.14149 0.15753 0.15940 0.15982 0.15996 0.16000 0.16002 0.16005 0.16017 0.16040 0.16073 0.16110 0.16206 0.18321 0.20931 0.21904 0.22013 0.22091 0.22261 0.22585 0.23231 0.23383 0.24206 0.25014 0.25235 0.26290 0.30989 0.33822 0.34197 0.34260 0.34369 0.34972 0.35117 0.35174 0.35177 0.35208 0.35262 0.35277 0.35303 0.35699 0.40996 0.41879 0.42075 0.43061 0.44620 0.45741 0.46113 0.46271 0.46450 0.46472 0.46611 0.51471 RFO step: Lambda=-7.37222506D-08. 1 2 0.00129636 0.00000077 0.00000046 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 4.16929 4.16999 3.55767 3.56631 2.68833 2.68290 2.68980 2.68301 2.66617 2.07308 2.66513 2.07108 2.68192 2.68260 2.86770 2.07230 2.07242 2.66898 2.07311 2.66968 2.07098 2.67275 2.07019 2.67229 2.07015 2.08646 2.08597 2.09279 2.07084 1.83457 1.93334 1.87917 1.87876 1.92555 2.00519 2.08260 2.13046 2.06963 2.07323 2.13017 2.07924 2.10368 2.09952 2.07998 2.10368 2.09198 2.08742 2.06183 2.11092 2.11030 2.11300 2.08472 2.08546 2.11450 2.08432 2.08436 2.10130 2.09944 2.08244 2.10057 2.09251 2.09008 2.09517 2.09035 2.09766 2.09718 2.08983 2.09617 1.94760 1.94835 1.93256 1.88853 1.87086 1.87247 2.09291 2.09484 2.09544 -1.49074 1.61656 2.79562 -0.38028 0.64317 -2.53272 2.86139 -0.31611 -1.42878 1.67691 0.69850 -2.47901 3.11226 -0.03314 0.00376 3.14155 -3.11213 0.04449 -0.00459 -3.13115 3.10863 -0.03068 0.00188 -3.13743 -3.10904 0.04066 -0.00348 -3.13696 -0.00606 3.13678 3.13930 -0.00105 0.00775 -3.13417 3.13435 -0.00757 0.00886 -3.13398 -3.11493 0.02542 -0.00971 3.13221 3.11409 -0.02718 -2.59350 -0.47775 1.60723 0.56640 2.68215 -1.51606 -0.00118 -3.14067 3.13815 -0.00134 0.00439 -3.13916 3.13788 -0.00567 0.00205 -3.14006 3.14153 -0.00058 -0.00365 3.13846 3.13990 -0.00117 0.00004 -0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00002 -0.00004 0.00008 -0.00007 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00019 0.00004 0.00008 0.00004 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00013 -0.00008 0.00001 0.00015 -0.00020 -0.00009 0.00011 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00008 0.00006 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00198 0.00212 0.00189 0.00203 0.00182 0.00196 -0.00150 -0.00149 -0.00145 -0.00143 -0.00146 -0.00145 0.00009 0.00014 -0.00005 0.00000 -0.00011 -0.00017 0.00003 -0.00003 -0.00007 -0.00010 -0.00008 -0.00011 0.00005 0.00009 0.00006 0.00011 0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00003 0.00009 0.00009 0.00004 0.00002 0.00006 0.00004 -0.00006 -0.00006 -0.00008 -0.00008 0.00018 0.00024 0.00021 0.00020 0.00026 0.00023 0.00004 -0.00002 0.00007 0.00001 -0.00001 0.00001 -0.00006 -0.00003 0.00001 -0.00007 0.00007 -0.00001 -0.00003 0.00006 -0.00005 0.00004 0.00018 -0.00017 0.00003 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00011 0.00019 -0.00011 -0.00021 0.00038 -0.00014 0.00026 -0.00022 -0.00003 -0.00005 0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00004 0.00005 -0.00001 -0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00148 -0.00124 -0.00133 -0.00109 -0.00158 -0.00134 0.00019 -0.00018 0.00019 -0.00018 0.00012 -0.00025 0.00020 0.00029 -0.00003 0.00007 -0.00015 -0.00021 0.00009 0.00003 -0.00005 -0.00037 0.00030 -0.00002 0.00014 0.00035 -0.00023 -0.00003 -0.00004 0.00000 -0.00013 -0.00009 -0.00009 -0.00014 -0.00003 -0.00009 0.00005 0.00000 0.00010 0.00005 0.00002 0.00007 -0.00003 0.00002 -0.00010 -0.00012 -0.00011 -0.00005 -0.00006 -0.00006 -0.00025 -0.00013 0.00007 0.00019 0.00010 0.00014 -0.00010 -0.00006 0.00011 0.00021 -0.00001 0.00009 -0.00004 -0.00014 -0.00008 -0.00018 0.00012 -0.00036 0.00008 0.00009 0.00000 0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00009 0.00031 -0.00019 -0.00020 0.00054 -0.00034 0.00018 -0.00012 -0.00005 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00006 -0.00009 0.00004 -0.00003 -0.00002 0.00005 0.00004 -0.00004 0.00000 -0.00002 -0.00003 0.00005 0.00006 -0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00050 0.00088 0.00056 0.00094 0.00024 0.00062 -0.00131 -0.00167 -0.00125 -0.00161 -0.00134 -0.00170 0.00030 0.00043 -0.00007 0.00006 -0.00027 -0.00039 0.00012 0.00000 -0.00012 -0.00047 0.00022 -0.00012 0.00019 0.00044 -0.00017 0.00008 -0.00003 0.00003 -0.00016 -0.00010 -0.00006 -0.00012 0.00005 0.00000 0.00008 0.00002 0.00016 0.00009 -0.00004 0.00002 -0.00011 -0.00006 0.00008 0.00012 0.00009 0.00015 0.00020 0.00017 -0.00020 -0.00014 0.00014 0.00020 0.00009 0.00015 -0.00016 -0.00010 0.00012 0.00014 0.00006 0.00008 -0.00006 -0.00008 -0.00012 -0.00014 4.16941 4.16963 3.55775 3.56640 2.68834 2.68291 2.68977 2.68306 2.66617 2.07308 2.66512 2.07108 2.68195 2.68259 2.86770 2.07231 2.07243 2.66897 2.07312 2.66969 2.07098 2.67274 2.07019 2.67232 2.07016 2.08647 2.08597 2.09279 2.07084 1.83447 1.93365 1.87898 1.87856 1.92609 2.00485 2.08278 2.13034 2.06958 2.07323 2.13019 2.07921 2.10368 2.09953 2.07996 2.10374 2.09189 2.08746 2.06180 2.11089 2.11035 2.11304 2.08468 2.08547 2.11449 2.08429 2.08441 2.10136 2.09940 2.08243 2.10054 2.09251 2.09010 2.09515 2.09034 2.09770 2.09721 2.08980 2.09617 1.94762 1.94834 1.93254 1.88857 1.87085 1.87247 2.09289 2.09485 2.09544 -1.49024 1.61744 2.79617 -0.37933 0.64341 -2.53209 2.86007 -0.31778 -1.43003 1.67530 0.69716 -2.48070 3.11255 -0.03271 0.00369 -3.14158 -3.11240 0.04411 -0.00448 -3.13115 3.10851 -0.03115 0.00211 -3.13755 -3.10885 0.04110 -0.00365 -3.13688 -0.00609 3.13681 3.13914 -0.00115 0.00769 -3.13428 3.13440 -0.00757 0.00894 -3.13396 -3.11477 0.02551 -0.00974 3.13223 3.11398 -0.02724 -2.59342 -0.47763 1.60733 0.56655 2.68234 -1.51589 -0.00138 -3.14081 3.13829 -0.00114 0.00448 -3.13901 3.13772 -0.00577 0.00217 -3.13993 -3.14159 -0.00050 -0.00372 3.13838 3.13978 -0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000016 0.004964 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.019973e-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 R28 R29 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 3 3 4 5 6 7 11 12 9 17 10 18 9 10 15 19 20 13 21 14 22 16 23 16 24 25 26 27 28 2.2063 2.2067 1.8826 1.8872 1.4226 1.4197 1.4234 1.4198 1.4109 1.097 1.4103 1.096 1.4192 1.4196 1.5175 1.0966 1.0967 1.4124 1.097 1.4127 1.0959 1.4144 1.0955 1.4141 1.0955 1.1041 1.1039 1.1075 1.0958 -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 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 2 2 4 3 3 6 3 3 11 4 4 9 4 4 10 9 9 10 6 6 8 7 7 8 5 5 13 5 5 14 11 11 16 12 12 16 8 8 8 25 25 26 13 13 14 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 2 4 5 4 5 5 6 7 7 11 12 12 9 17 17 10 18 18 10 15 15 8 19 19 8 20 20 13 21 21 14 22 22 16 23 23 16 24 24 25 26 27 26 27 27 14 28 28 105.1129 110.772 107.6685 107.6449 110.3258 114.8889 119.3243 122.0663 118.581 118.7872 122.0499 119.1315 120.532 120.2936 119.174 120.5321 119.8618 119.6006 118.1341 120.9466 120.9113 121.066 119.4457 119.4883 121.1521 119.4229 119.4249 120.3956 120.2892 119.3151 120.3536 119.8917 119.753 120.0444 119.7682 120.1873 120.1597 119.7383 120.1019 111.5894 111.6325 110.7273 108.2048 107.1923 107.2848 119.9148 120.0256 120.0596 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 1 1 2 2 4 4 3 3 7 7 3 3 6 6 3 3 12 12 3 3 11 11 4 4 17 17 4 4 18 18 10 10 15 15 9 9 15 15 9 9 9 10 10 10 5 5 21 21 5 5 22 22 11 11 23 23 12 12 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 6 7 6 7 6 7 11 12 11 12 11 12 9 17 9 17 10 18 10 18 13 21 13 21 14 22 14 22 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 25 26 27 25 26 27 16 23 16 23 16 24 16 24 14 28 14 28 13 28 13 -85.413 92.6218 160.177 -21.7882 36.8511 -145.114 163.9455 -18.112 -81.8628 96.0797 40.0209 -142.0366 178.3192 -1.899 0.2156 -180.0026 -178.3122 2.5493 -0.2633 -179.4018 178.1114 -1.7577 0.1078 -179.7613 -178.1351 2.3299 -0.1995 -179.7345 -0.3471 179.7241 179.8687 -0.0601 0.4442 -179.5746 179.585 -0.4338 0.5075 -179.5638 -178.4722 1.4565 -0.5561 179.4626 178.424 -1.5573 -148.5965 -27.373 92.0877 32.4522 153.6757 -86.8636 -0.0677 -179.9472 179.8026 -0.0769 0.2516 -179.8605 179.7873 -0.3248 0.1175 -179.9123 -180.0035 -0.0333 -0.2093 179.8205 179.9032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.13059999999984 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,6,7,8,5,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28ClClSiC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s8;s13s14;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.303727 0.000000 2.022902 2.025364 0.000000 3.114021 3.173096 1.863240 0.000000 3.207602 3.117930 1.829179 3.045781 0.000000 3.910009 4.416373 2.831507 1.394882 3.342795 0.000000 3.846377 3.404107 2.831132 1.394843 4.278981 2.415942 0.000000 5.574206 5.655136 4.653061 2.789821 5.580288 2.416043 2.416006 0.000000 5.096516 5.519059 4.136017 2.415983 4.701647 1.394863 2.789668 1.394884 0.000000 5.047923 4.748074 4.135806 2.415999 5.407497 2.789688 1.394912 1.394792 2.415865 0.000000 4.539650 3.599281 2.830957 3.581518 1.412420 3.699742 4.696659 5.745929 4.876730 5.670359 0.000000 3.405718 4.200842 2.832164 4.127492 1.412243 4.225187 5.427773 6.596856 5.576106 6.534647 2.415914 0.000000 5.645944 4.875904 4.135739 4.877718 2.445830 4.757603 6.036981 6.840231 5.842386 6.924132 1.394851 2.789692 0.000000 4.782004 5.335516 4.136623 5.291629 2.445780 5.176757 6.621765 7.569120 6.437679 7.648047 2.789719 1.394912 2.415963 0.000000 6.991827 7.076406 6.144426 4.281186 7.015144 3.782045 3.781631 1.491365 2.500360 2.499689 7.084598 8.003918 8.091117 8.907144 0.000000 5.745159 5.615261 4.653312 5.601730 2.824133 5.402805 6.880402 7.676379 6.554706 7.817518 2.415960 2.416037 1.394823 1.394922 8.946454 0.000000 3.967691 4.780881 2.982616 2.175081 2.925388 1.087219 3.413690 3.388021 2.134423 3.876446 3.303283 3.549780 4.146635 4.345523 4.633926 4.602247 0.000000 3.855697 2.945450 2.984652 2.176356 4.624483 3.414353 1.086907 3.386567 3.876026 2.132520 5.095200 5.784194 6.481627 7.036202 4.631410 7.333846 4.335302 0.000000 5.869092 6.478095 4.978874 3.396338 5.262807 2.147527 3.876490 2.161896 1.086880 3.405322 5.345978 5.983891 6.110405 6.675629 2.719068 6.732708 2.439082 4.962889 0.000000 5.793553 5.276547 4.978612 3.396390 6.358588 3.876507 2.147643 2.161735 3.405286 1.086878 6.596890 7.518175 7.872996 8.659598 2.717881 8.815842 4.963308 2.436521 4.310997 0.000000 4.926691 3.367203 2.982137 3.368005 2.179815 3.600195 4.248283 5.290849 4.613738 5.135468 1.088852 3.415283 2.135624 3.878129 6.578412 3.389386 3.485357 4.615562 5.167233 5.981645 0.000000 2.859458 4.456881 2.997290 4.359899 2.186365 4.530942 5.611209 6.855924 5.875901 6.744088 3.418651 1.087432 3.876270 2.126220 8.267884 3.382710 3.904075 5.909618 6.306944 7.702520 4.342731 0.000000 6.631872 5.511167 4.985120 5.534659 3.427023 5.357742 6.585994 7.229866 6.286917 7.361718 2.154244 3.875736 1.086044 3.400028 8.379799 2.153822 4.815692 7.039467 6.491513 8.265675 2.450728 4.962239 0.000000 5.287952 6.222564 4.986602 6.174241 3.427052 6.009516 7.519570 8.423443 7.247791 8.541667 3.875715 2.154504 3.399846 1.085996 9.741437 2.153680 5.118371 7.930297 7.416003 9.563157 4.964082 2.437855 4.296477 0.000000 7.566325 7.262401 6.618213 4.786106 7.580646 4.521829 4.026628 2.145266 3.360784 2.657347 7.564789 8.677529 8.612863 9.604946 1.095427 9.575795 5.450540 4.700515 3.698560 2.474889 6.929784 8.981848 8.829238 10.493038 0.000000 7.586435 7.652608 6.619319 4.786989 7.232635 4.024859 4.524868 2.145608 2.654058 3.364302 7.156715 8.176925 8.014602 8.937395 1.095373 8.863576 4.699378 5.453256 2.467772 3.703717 6.665336 8.524951 8.210859 9.759318 1.760926 0.000000 7.151860 7.641251 6.600883 4.769128 7.570406 4.268587 4.262342 2.131233 3.019853 3.010992 7.801157 8.451115 8.824648 9.404119 1.094500 9.574145 5.077165 5.065290 3.142194 3.126733 7.390290 8.588986 9.197538 10.167951 1.779640 1.779245 0.000000 6.781657 6.645784 5.739440 6.642779 3.910261 6.353383 7.921580 8.594164 7.431848 8.810105 3.400230 3.400307 2.154126 2.154194 9.805134 1.086128 5.502873 8.395998 7.507093 9.813561 4.280873 4.272229 2.480615 2.480363 10.445396 9.638726 10.446142 0.000000 0.5438280 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0.40396 0.40687 0.41752 0.42421 0.42766 0.43093 0.43798 0.44272 0.45038 0.46570 0.48745 0.49581 0.49901 0.51224 0.53625 0.56336 0.58384 0.59999 0.61160 0.63201 0.63838 0.64864 0.65724 0.66166 0.68409 0.69620 0.71612 0.72649 0.73418 0.74452 0.75454 0.76200 0.77626 0.79819 0.82192 0.85062 0.89300 0.89689 0.90433 0.92603 0.93606 0.95199 0.97626 0.98013 1.00347 1.01407 1.03148 1.04653 1.06880 1.08900 1.10329 1.11895 1.18009 1.19056 1.21732 1.25467 1.27305 1.34431 1.36128 1.47426 1.48503 4.82836 4.85586 5.05159 5.55462 5.89490 5.90955 5.91575 5.92903 5.96654 5.98704 8.77223 8.80808 22.32091 22.35027 22.53806 22.54384 22.55481 22.57181 22.62774 22.65008 22.67037 22.68196 22.71654 22.78359 22.80874 142.92883 217.65670 217.70408 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 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3.225466 3.160303 7.134877 9.228426 9.185116 10.892447 1.779987 1.780838 0.000000 6.867661 6.867141 5.822640 6.827990 3.936517 6.664249 8.084464 8.917153 7.785260 9.025750 3.441347 3.442744 2.179995 2.180142 10.187726 1.095839 5.862953 8.461492 7.932070 10.005294 4.340859 4.344873 2.513548 2.512447 10.787182 10.077213 10.882095 0.000000 0.5216166 0.2426725 0.2035432 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7623 LenP2D= 23559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.85D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1710.92733893164 -1711.00820194605 -0.080863014407 -1711.21578001943 -0.207578073380 -1711.21125084372 0.004529175707 -1711.22945341442 -0.018202570705 -1711.23542205361 -0.005968639191 -1711.23547270974 -0.000050656125 -1711.23549305983 -0.000020350095 -1711.23527051491 0.000222544924 -1711.23527110538 -0.000000590470 -1711.23527126666 -0.000000161274 -1711.23527159757 -0.000000330915 -1711.23527163438 -0.000000036806 -1711.23527163509 -0.000000000715 -1711.23527163516 -0.000000000070 -1711.23527163522 -0.000000000055 -1711.23527164 16 1.706244744732e+03 -6.780412939543e+03 1.992927349034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953586. IVT= 151310 IEndB= 151310 NGot= 4160749568 MDV= 3924360543 LenX= 3924360543 LenY= 3924316838 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.43112080e-01 1.46149091e+00 -3.08867454e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 14 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005888944 -0.037796895 -0.051111930 0.001923420 -0.038081566 0.050718885 -0.017256119 0.056117274 0.001704835 0.017125904 -0.011108441 0.006724171 0.017515541 0.007329007 -0.007800628 0.002813482 0.010699918 -0.007816238 -0.011022736 -0.007681770 0.003483606 -0.012343658 0.008486003 0.001767350 0.006216593 0.004944175 -0.004909958 -0.000960452 -0.009054271 0.003894578 -0.009631369 -0.003152826 0.005757898 -0.002540151 -0.005455696 -0.004861974 -0.000150323 0.005396228 0.006955581 0.006700636 0.001445121 -0.005679162 -0.005958962 0.005749513 0.003509206 0.010215579 0.007656262 -0.000728099 0.007274974 0.000727245 -0.000932683 0.003870115 -0.005575649 0.003155055 -0.001979351 0.005946237 -0.001900601 -0.006054926 -0.001028025 0.002523756 -0.004908116 -0.001486503 0.003554104 -0.003591267 -0.005718323 -0.003460251 0.000032615 0.003812179 0.005172037 0.004210227 -0.000391505 -0.004979108 -0.005302030 -0.002254801 0.002761078 -0.000700210 0.005890442 -0.002413453 -0.006687320 0.000256686 -0.005364894 0.005298962 0.004329984 0.000276841 0.056117274 0.013093517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1711.26418393441 -1711.26424571091 -0.000061776502 -1711.26424386755 0.000001843367 -1711.26424621725 -0.000002349700 -1711.26424629965 -0.000000082401 -1711.26424630956 -0.000000009912 -1711.26424631017 -0.000000000606 -1711.26424631017 -0.000000000005 -1711.26424631016 0.000000000010 -1711.26424631 9 1.704924106890e+03 -6.693751341110e+03 1.950383898612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953586. IVT= 151310 IEndB= 151310 NGot= 4160749568 MDV= 3924360543 LenX= 3924360543 LenY= 3924316838 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689043 -100.688767 -65.532444 -9.933785 -9.927411 -9.925656 -9.925586 -9.924881 -9.924169 -9.922888 -9.922457 -9.922159 -9.921694 -9.918068 -9.916824 -9.903890 -9.168380 -9.168092 -6.991453 -6.991186 -6.981743 -6.981521 -6.981445 -6.981231 -5.150244 -3.563529 -3.561336 -3.557315 -0.793318 -0.789906 -0.752337 -0.730709 -0.712962 -0.691632 -0.690028 -0.688016 -0.632718 -0.564390 -0.559811 -0.559128 -0.539865 -0.498977 -0.471825 -0.440167 -0.428324 -0.417129 -0.415838 -0.408990 -0.389147 -0.386206 -0.385223 -0.371447 -0.360807 -0.354383 -0.349523 -0.338053 -0.326161 -0.317921 -0.313272 -0.309552 -0.303997 -0.278781 -0.271316 -0.265704 -0.264611 -0.244943 -0.242692 -0.239917 -0.234085 -0.077877 -0.071631 -0.056016 -0.050106 -0.037273 0.009100 0.040508 0.059668 0.078976 0.087248 0.091877 0.106611 0.109505 0.119463 0.125074 0.131370 0.139217 0.143049 0.148086 0.149039 0.155124 0.169036 0.170839 0.192261 0.197018 0.202700 0.223292 0.234493 0.236212 0.238723 0.253193 0.257609 0.268868 0.276387 0.291751 0.296135 0.307233 0.312377 0.324293 0.332337 0.335961 0.341944 0.353334 0.354240 0.356535 0.358142 0.369611 0.376025 0.379058 0.383546 0.394407 0.402082 0.406285 0.408310 0.414353 0.420338 0.420968 0.432826 0.437311 0.455113 0.470176 0.475924 0.490718 0.502817 0.530149 0.539203 0.581801 0.589592 0.604181 0.609091 0.613067 0.627532 0.641204 0.653140 0.668938 0.679366 0.708327 0.712506 0.723931 0.738719 0.749142 0.760837 0.773828 0.785158 0.800578 0.817092 0.881032 0.890361 0.906460 0.913174 0.921794 0.942966 0.953174 0.963354 0.984894 1.009205 1.023486 1.037835 1.054711 1.075636 1.090362 1.109854 1.157961 1.183002 1.198323 1.245705 1.261527 1.315643 1.342109 1.454157 1.469024 4.797745 4.867863 5.035286 5.533778 5.894847 5.917500 5.920387 5.931066 5.934635 5.956728 8.704862 8.733056 22.311850 22.327744 22.529166 22.532359 22.539134 22.557043 22.610272 22.631112 22.645490 22.660328 22.693640 22.758783 22.771256 142.866202 217.577868 217.617008 137.016921 137.016927 92.155482 15.956589 15.955151 15.954974 15.955137 15.956080 15.955249 15.955795 15.954965 15.955113 15.955835 15.954731 15.954757 15.955972 21.397454 21.397462 20.481306 20.481297 20.495581 20.495754 20.495617 20.495760 13.061921 12.098375 12.098673 12.100323 1.497221 1.492027 2.778484 3.181179 1.610524 1.624118 1.643196 1.633582 1.519292 1.496766 1.513289 1.472530 1.496195 1.344719 1.089038 1.495922 1.279362 1.383282 1.347635 1.381891 1.187229 1.195012 0.929859 1.384521 1.508524 1.568286 1.377648 1.170676 1.275212 1.442938 1.558795 1.426638 1.650696 2.207033 2.237174 2.143873 2.307425 1.286597 1.165093 1.152196 1.297180 1.579977 1.795048 1.369730 1.395782 2.484967 1.939785 1.567494 1.537060 1.495560 1.276051 1.409920 1.355412 1.370790 1.153820 1.144698 1.201640 1.296254 1.358431 1.283601 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57.408017 57.399108 57.392669 57.384449 57.395110 57.397129 57.380857 57.381909 369.843434 561.760297 561.803482 1.704924106890D+03 PT3640S 2017-06-15T04:15:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Si C C C C C C C C C C C C C H H H H H H H H H H H H -0.234170 -0.233671 0.846349 -0.142922 -0.173807 -0.282400 -0.258731 0.459341 -0.412029 -0.404736 -0.266829 -0.287510 -0.239053 -0.231396 -0.808646 -0.231236 0.253454 0.250022 0.242782 0.242382 0.250759 0.251660 0.238896 0.238308 0.227021 0.226212 0.241015 0.238936 0.00000 -9.92566 -9.92559 -9.92488 -9.92417 -9.92289 -9.92246 -9.92216 -9.92169 -9.91807 -9.91682 -9.90389 -9.16838 -9.16809 -6.99145 -6.99119 -6.98174 -6.98152 -6.98144 -6.98123 -5.15024 -3.56353 -3.56134 -3.55731 -0.79332 -0.78991 -0.75234 -0.73071 -0.71296 -0.69163 -0.69003 -0.68802 -0.63272 -0.56439 -0.55981 -0.55913 -0.53986 -0.49898 -0.47182 -0.44017 -0.42832 -0.41713 -0.41584 -0.40899 -0.38915 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0.23885 0.41002 -0.03224 -2.84010 1.86453 0.56492 -0.16812 -1.04111 1.28968 -0.64630 -0.27295 0.16388 0.26571 0.16268 -0.03224 -0.18845 0.64997 -0.17741 0.22938 0.02649 -0.05105 -0.17409 -0.19620 -0.10044 -0.51305 0.84422 0.17999 0.25931 0.75919 -0.19473 -0.27013 -0.29772 -0.00467 -0.55318 -0.16104 -0.80302 0.20064 -0.00606 2.54549 0.58554 -0.05778 0.36249 3.29720 -0.48792 0.12150 -0.07217 -0.22839 -2.18790 0.02352 0.00090 -0.03016 -0.00817 0.01105 -0.00744 0.00578 0.02517 0.01476 -0.02115 0.02483 0.03686 -0.07984 -0.05527 -0.11098 -0.01541 -0.07812 0.00120 -0.00705 0.04310 0.00848 -0.00780 0.00382 -0.03488 0.00753 -0.00328 0.00504 0.00711 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97424 1.01192 1.07293 0.95680 1.80064 1.79708 1.79000 0.22794 0.22805 0.22870 0.89032 0.84638 0.75413 0.98016 0.92038 0.82021 0.74383 1.22403 0.97423 1.01196 1.07296 0.95640 1.80069 1.79393 1.79309 0.22793 0.22831 0.22847 0.89112 0.80567 0.79398 0.98071 0.87578 0.86332 0.74967 1.22037 0.89832 1.08198 0.86952 0.37373 1.97941 1.97123 1.96761 0.00733 0.01055 0.01202 0.50946 0.41186 0.36955 0.24268 0.20509 0.21670 1.17436 0.81406 0.72882 0.62626 0.90844 0.88431 0.81903 0.05560 0.00433 0.18175 1.17438 0.81406 0.73081 0.61781 0.90072 0.85815 0.84715 0.06589 0.08125 0.09151 1.17442 0.81400 0.75538 0.54613 0.92497 0.88361 0.78968 0.10394 0.06628 0.21119 1.17443 0.81402 0.75695 0.54359 0.89686 0.91332 0.78696 -0.03684 0.20242 0.20063 1.17446 0.81403 0.76148 0.40101 0.89626 0.88267 0.77953 -0.10820 -0.13039 0.09461 1.17440 0.81403 0.75158 0.55391 0.90114 0.90676 0.80295 0.05274 0.21888 0.21439 1.17440 0.81404 0.75208 0.55266 0.91806 0.88591 0.80665 0.16956 0.07855 0.22103 1.17442 0.81402 0.75551 0.54957 0.91504 0.84631 0.83646 0.13364 0.07396 0.17881 1.17443 0.81404 0.75720 0.54781 0.88096 0.87023 0.84492 -0.01306 0.18196 0.20694 1.17442 0.81413 0.75568 0.52752 0.88803 0.86877 0.84656 -0.00546 0.18616 0.17776 1.17442 0.81414 0.75654 0.52398 0.90897 0.85120 0.84219 0.13866 0.06272 0.14956 1.17419 0.81433 0.72377 0.73089 0.88396 0.91979 0.92979 0.16424 0.22425 0.23649 1.17444 0.81414 0.75838 0.53930 0.90765 0.85918 0.82768 0.11615 0.12937 0.09745 0.51554 0.23653 0.51306 0.23312 0.51547 0.24752 0.51518 0.24827 0.51533 0.23464 0.51261 0.23108 0.51522 0.24971 0.51502 0.24982 0.50923 0.26160 0.50979 0.26273 0.50556 0.25239 0.51524 0.24974 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Si C C C C C C C C C C C C C H H H H H H H H H H H H -0.267755 -0.266412 0.902923 -0.196959 -0.181724 -0.269609 -0.252341 0.434553 -0.390796 -0.372924 -0.277738 -0.265432 -0.233562 -0.222384 -0.801682 -0.223740 0.247924 0.253822 0.237012 0.236551 0.250022 0.256308 0.235069 0.235166 0.229163 0.227476 0.242052 0.235019 0.00000 -4.33537525e-01 1.89745184e+00 2.10013070e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1019 4.8228 0.5338 4.9758 -91.4260 -120.4871 -120.3327 3.4218 -3.9042 -0.3429 19.3226 -9.7385 -9.5841 3.4218 -3.9042 -0.3429 -35.1171 174.4230 38.7996 -17.5495 75.3744 3.5000 -6.5251 59.2446 16.6824 19.5333 -4346.4839 -2015.5502 -848.9402 182.3132 -60.0290 155.3269 -70.6489 62.2010 -75.5051 -1079.8817 -962.3117 -481.9434 -13.1762 44.2505 54.3698 0 -1711.2642463 5.174E-9 2.337E-5 14.3658895,-7.2403422,-7.1255472,2.5439909,-2.9026655,-0.2549371 C01 [X(C13H12Cl2Si1)] -0.4335375 1.8974518 0.2100131 @ 0.000021719 -0.000030483 -0.000020368 -0.000033353 0.000056350 -0.000053542 0.000020227 -0.000088664 0.000125155 0.000010037 0.000026458 -0.000005031 -0.000042378 0.000048107 -0.000050599 -0.000010270 -0.000002506 0.000017614 -0.000002068 0.000005761 0.000023532 -0.000012303 -0.000008519 0.000011351 0.000005730 -0.000002855 0.000000669 0.000002716 0.000009852 0.000006710 0.000031362 -0.000016232 -0.000002840 0.000021621 -0.000020897 0.000010322 -0.000009012 0.000010636 -0.000008614 -0.000004578 -0.000005351 0.000000065 -0.000002111 0.000004706 -0.000001725 0.000003985 0.000013345 -0.000005608 0.000002590 -0.000002605 -0.000008168 0.000008429 0.000003002 0.000005044 0.000002022 -0.000001862 -0.000006651 0.000002125 -0.000002975 0.000008917 -0.000008751 0.000009887 -0.000008859 -0.000006570 -0.000001699 -0.000004338 -0.000002230 0.000006608 -0.000010428 -0.000001587 -0.000003989 -0.000009928 -0.000000461 0.000000602 0.000000925 0.000002812 -0.000001031 -0.000005949 -0.000001714 -0.000003113 0.000000976 0.000002012 -0.000002533 -0.000008633 255.13059999999984 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,6,7,8,5,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28ClClSiC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s8;s13s14;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000083734 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12Cl2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.13059999999984 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,6,7,8,5,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28ClClSiC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s8;s13s14;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20883.inp" -scrdir="/scratch/" chk=000083734-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000083734 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 35 35 28 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000040 0.084666 0.031339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.921467e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.1790697194 208 468 208 69 69 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.13059999999984 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,6,7,8,5,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28ClClSiC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s8;s13s14;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.503681 0.000000 2.206296 2.206665 0.000000 3.370203 3.306390 1.882640 0.000000 3.310102 3.365122 1.887211 3.177496 0.000000 4.084914 4.628037 2.862081 1.422606 3.528771 0.000000 4.197443 3.477883 2.897928 1.419729 4.418883 2.443748 0.000000 5.872551 5.844181 4.747819 2.865964 5.797677 2.463989 2.464869 0.000000 5.298689 5.728347 4.186987 2.460427 4.901281 1.410878 2.818739 1.419209 0.000000 5.385131 4.849060 4.210472 2.457446 5.573168 2.816994 1.410324 1.419573 2.435021 0.000000 4.639857 4.032026 2.859147 3.540174 1.423380 3.639250 4.691292 5.734988 4.822167 5.654445 0.000000 3.466475 4.226825 2.901914 4.403465 1.419789 4.660684 5.672355 7.034976 6.045115 6.851859 2.451412 0.000000 5.743004 5.252469 4.186930 4.910038 2.460713 4.814584 6.076657 6.916079 5.903445 6.966460 1.412364 2.829251 0.000000 4.845140 5.403649 4.215682 5.563263 2.457400 5.624459 6.861149 8.024919 6.936045 7.967461 2.826725 1.412735 2.448476 0.000000 7.297364 7.289221 6.264735 4.383283 7.264764 3.856175 3.856286 1.517524 2.555787 2.555655 7.103568 8.492009 8.199828 9.425921 0.000000 5.828750 5.837098 4.726922 5.773869 2.840679 5.691840 7.034442 7.975982 6.877821 8.019590 2.448561 2.450090 1.414358 1.414114 9.298667 0.000000 4.040594 5.006612 2.980273 2.191287 3.099274 1.097027 3.444330 3.449028 2.168643 3.913897 3.212429 4.040490 4.203995 4.863836 4.723504 4.935706 0.000000 4.240406 2.894471 3.034749 2.183173 4.706597 3.440911 1.095966 3.451680 3.914611 2.171894 5.085328 5.907187 6.486578 7.148264 4.726610 7.397128 4.357801 0.000000 6.032267 6.717155 5.032711 3.449196 5.476029 2.171249 3.915324 2.179196 1.096612 3.431701 5.286885 6.514406 6.183458 7.258366 2.761409 7.115357 2.484734 5.011200 0.000000 6.168666 5.342706 5.068383 3.445965 6.522491 3.913644 2.170559 2.178889 3.431273 1.096677 6.595478 7.810336 7.913899 8.950049 2.759959 8.997909 5.010561 2.490434 4.341841 0.000000 5.019345 3.951416 2.971017 3.125289 2.191950 3.236955 4.083847 5.005282 4.240573 4.913975 1.097040 3.450004 2.171520 3.923710 6.321368 3.437896 3.082565 4.524688 4.766448 5.805979 0.000000 2.867442 4.297471 3.038068 4.680326 2.183506 5.047989 5.890569 7.381225 6.444185 7.120460 3.446857 1.095914 3.925144 2.175662 8.851884 3.440934 4.484671 6.040711 6.955579 8.046930 4.360524 0.000000 6.736742 5.968203 5.033549 5.496242 3.451092 5.293872 6.559534 7.173224 6.202534 7.307749 2.175148 3.924742 1.095496 3.442617 8.343246 2.181447 4.741757 7.008078 6.394497 8.216466 2.493401 5.020639 0.000000 5.338980 6.204736 5.076867 6.509161 3.447428 6.560873 7.814672 8.993890 7.875505 8.942540 3.922202 2.175145 3.442061 1.095478 10.392443 2.180296 5.754235 8.071931 8.157969 9.927967 5.019188 2.500001 4.349485 0.000000 7.929351 7.490624 6.766467 4.904057 7.834009 4.608077 4.120286 2.180585 3.422025 2.732344 7.605540 9.130736 8.720756 10.076356 1.104108 9.896002 5.548928 4.818723 3.742930 2.536045 6.729366 9.517037 8.801750 11.078939 0.000000 7.864742 7.939626 6.754939 4.905076 7.506776 4.107556 4.620317 2.180926 2.713182 3.437836 7.196673 8.706575 8.153674 9.510312 1.103850 9.265137 4.795878 5.568162 2.500729 3.767243 6.416250 9.151828 8.193840 10.474140 1.788593 0.000000 7.436040 7.799732 6.713977 4.873882 7.834147 4.357674 4.330876 2.172310 3.100331 3.062848 7.830826 8.981017 8.958813 9.977737 1.107456 9.970746 5.188271 5.153199 3.225466 3.160303 7.134878 9.228427 9.185117 10.892448 1.779987 1.780838 0.000000 6.867661 6.867141 5.822640 6.827990 3.936518 6.664249 8.084464 8.917153 7.785260 9.025750 3.441347 3.442744 2.179995 2.180142 10.187725 1.095839 5.862952 8.461491 7.932070 10.005294 4.340858 4.344873 2.513548 2.512448 10.787182 10.077213 10.882096 0.000000 C13H12Cl2Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.13059999999984 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,6,7,8,5,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28ClClSiC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s8;s13s14;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5216166 0.2426725 0.2035432 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= 8778 NPrTT= 42564 LenC2= 7623 LenP2D= 23559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.85D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1710.97884162060 -1711.01319036768 -0.034348747076 -1711.22532029598 -0.212129928304 -1711.22196575468 0.003354541303 -1711.25351365187 -0.031547897189 -1711.26406116420 -0.010547512329 -1711.26416418689 -0.000103022698 -1711.26420896434 -0.000044777451 -1711.26421375913 -0.000004794785 -1711.26424269333 -0.000028934199 -1711.26424313391 -0.000000440587 -1711.26424307869 0.000000055220 -1711.26424333471 -0.000000256018 -1711.26424335675 -0.000000022034 -1711.26424335781 -0.000000001065 -1711.26424335791 -0.000000000101 -1711.26424335790 0.000000000012 -1711.26424336 17 1.704924091064e+03 -6.693751080132e+03 1.950383675991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953926. IVT= 151650 IEndB= 151650 NGot= 4160749568 MDV= 3924360203 LenX= 3924360203 LenY= 3924316498 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810786. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.10D-14 1.15D-09 XBig12= 3.93D+02 7.78D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.10D-14 1.15D-09 XBig12= 6.67D+01 1.43D+00. 84 vectors produced by pass 2 Test12= 1.10D-14 1.15D-09 XBig12= 3.04D-01 6.62D-02. 84 vectors produced by pass 3 Test12= 1.10D-14 1.15D-09 XBig12= 9.41D-05 1.31D-03. 66 vectors produced by pass 4 Test12= 1.10D-14 1.15D-09 XBig12= 3.65D-08 1.85D-05. 7 vectors produced by pass 5 Test12= 1.10D-14 1.15D-09 XBig12= 8.25D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.15D-09 XBig12= 2.16D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.011 -3.125 173.318 17.714 -1.688 131.841 376.596 -3.578 335.717 54.209 -6.746 260.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1158.500S 2017-06-15T04:18:39.000+02:00 -100.68905 -100.68877 -65.53244 -9.93378 -9.92741 -9.92566 -9.92558 -9.92488 -9.92417 -9.92289 -9.92246 -9.92216 -9.92169 -9.91807 -9.91683 -9.90389 -9.16839 -9.16809 -6.99146 -6.99119 -6.98175 -6.98153 -6.98145 -6.98123 -5.15024 -3.56353 -3.56134 -3.55731 -0.79332 -0.78991 -0.75234 -0.73071 -0.71296 -0.69163 -0.69003 -0.68802 -0.63272 -0.56439 -0.55981 -0.55913 -0.53987 -0.49898 -0.47183 -0.44017 -0.42833 -0.41713 -0.41584 -0.40899 -0.38915 -0.38621 -0.38523 -0.37145 -0.36081 -0.35439 -0.34952 -0.33805 -0.32616 -0.31792 -0.31327 -0.30955 -0.30400 -0.27878 -0.27132 -0.26570 -0.26461 -0.24494 -0.24270 -0.23992 -0.23408 -0.07788 -0.07163 -0.05602 -0.05011 -0.03727 0.00910 0.04051 0.05968 0.07898 0.08725 0.09188 0.10661 0.10950 0.11946 0.12507 0.13137 0.13921 0.14305 0.14808 0.14903 0.15512 0.16902 0.17083 0.19226 0.19699 0.20269 0.22330 0.23447 0.23621 0.23871 0.25318 0.25761 0.26887 0.27638 0.29173 0.29614 0.30724 0.31239 0.32426 0.33234 0.33596 0.34195 0.35335 0.35425 0.35653 0.35814 0.36965 0.37606 0.37906 0.38356 0.39440 0.40208 0.40630 0.40833 0.41435 0.42037 0.42096 0.43282 0.43732 0.45513 0.47018 0.47593 0.49076 0.50282 0.53011 0.53919 0.58184 0.58961 0.60418 0.60910 0.61306 0.62749 0.64123 0.65312 0.66894 0.67933 0.70830 0.71248 0.72390 0.73871 0.74910 0.76082 0.77383 0.78514 0.80059 0.81708 0.88103 0.89036 0.90647 0.91318 0.92178 0.94297 0.95318 0.96335 0.98490 1.00920 1.02347 1.03785 1.05472 1.07563 1.09037 1.10985 1.15795 1.18300 1.19833 1.24569 1.26152 1.31563 1.34210 1.45415 1.46902 4.79774 4.86787 5.03530 5.53379 5.89483 5.91748 5.92037 5.93105 5.93462 5.95672 8.70485 8.73304 22.31185 22.32774 22.52917 22.53236 22.53914 22.55704 22.61027 22.63112 22.64549 22.66033 22.69364 22.75878 22.77126 142.86620 217.57786 217.61700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Si C C C C C C C C C C C C C H H H H H H H H H H H H -0.267753 -0.266458 0.902995 -0.197012 -0.181630 -0.269675 -0.252228 0.434612 -0.390809 -0.373010 -0.277935 -0.265392 -0.233504 -0.222389 -0.801734 -0.223753 0.247956 0.253778 0.237012 0.236600 0.250047 0.256305 0.235034 0.235167 0.229186 0.227487 0.242074 0.235030 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Si C C C C C C C C C C C C C -0.267753 -0.266458 0.902995 -0.197012 -0.181630 -0.021719 0.001550 0.434612 -0.153797 -0.136410 -0.027888 -0.009086 0.001530 0.012778 -0.102987 0.011277 0.00000 -6.02584114e-01 -1.86268781e+00 3.39014431e-03 2.33010874e+02 -3.12456856e+00 1.73317834e+02 1.77137429e+01 -1.68770535e+00 1.31840695e+02 -11.3513 -0.0019 0.0003 0.0020 4.0411 6.6598 18.3160 20.3985 36.2846 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1037 20.2394 36.1128 40.4615 60.6969 82.2800 114.3380 131.5562 147.8113 189.4096 228.0699 239.3597 273.6749 309.8603 353.3026 390.1021 395.9556 430.8716 461.6897 469.7485 507.8547 521.4535 611.5803 627.4807 633.1553 697.8629 702.1581 720.7675 751.9625 794.3628 815.7801 856.7721 862.0116 933.8970 962.2751 981.5253 984.3807 986.1137 988.9538 1004.8796 1010.9485 1022.5923 1047.9811 1078.7472 1095.6576 1107.7222 1127.3651 1176.4897 1197.6731 1204.7946 1226.6940 1307.4535 1311.7551 1353.5931 1370.3899 1398.5130 1398.8222 1420.6003 1467.8208 1468.6929 1473.2738 1490.6544 1565.6640 1578.3925 1596.4088 1610.6456 2978.3633 3060.3787 3089.6674 3117.7628 3121.0099 3124.2927 3129.2269 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