Gaussian 09 GINC-KIMIK2072 CBGUSER 000067813 EM64L-G09RevD.01 1-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 334.4745255999998 0 1 AuxInfo=1/0/N:16,15,13,14,1,2,3,11,12,9,10,5,6,7,8,4/E:(5,6,7)(8,9)(10,11)(12,13)(14,15)/rA:17ClClClSiFFFFFFFFCCCCH/rB:;;s1s2s3;;;;;;;;;s5s6;s4s7s8s13;s9s10s13;s11s12s15;s16;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20100.inp" -scrdir="/scratch/" chk=000067813.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 28 19 19 19 19 19 19 19 19 12 12 12 12 1 34.9688527 34.9688527 34.9688527 27.9769284 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 0 1 1 1 1 1 1 1 1 0 0 0 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 7 8 9 10 11 12 13 13 15 16 4 4 4 14 13 13 14 14 15 15 16 16 14 15 16 17 2.0401 2.0398 2.0431 1.8298 1.3671 1.363 1.3634 1.3698 1.3557 1.3634 1.3581 1.3546 1.5243 1.5218 1.5108 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 3 5 5 5 6 6 14 4 4 4 7 7 8 9 9 9 10 10 13 11 11 11 12 12 15 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 2 3 14 3 14 14 6 14 15 14 15 15 7 8 13 8 13 13 10 13 16 13 16 16 12 15 17 15 17 17 106.8481 105.7008 113.3029 106.2074 112.8708 111.3798 105.4166 107.1522 107.5509 108.85 108.0032 119.0594 107.8451 106.2044 122.0828 104.9122 108.4458 106.0892 105.9498 110.1109 109.1325 107.6902 107.973 115.5263 106.699 109.016 109.4836 110.2299 107.8062 113.3873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 15 15 15 5 5 5 6 6 6 14 14 14 9 9 9 10 10 10 13 13 13 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 8 13 7 8 13 7 8 13 4 7 8 4 7 8 4 7 8 9 10 16 9 10 16 9 10 16 11 12 17 11 12 17 11 12 17 -66.4483 -178.478 60.0022 171.9378 59.9081 -61.6118 52.5674 -59.4623 179.0179 51.6413 177.8239 -69.9329 -61.8959 64.2867 176.5299 173.8182 -59.9992 52.244 -53.8511 61.2332 -178.0209 59.4743 174.5585 -64.6956 -175.8293 -60.745 60.0009 -64.4777 52.3249 173.2856 -179.2065 -62.4038 58.5569 60.201 177.0037 -62.0356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 92 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32213 LenC2= 5384 LenP2D= 16628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.41D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00296 0.00473 0.00753 0.03511 0.05031 0.05646 0.06153 0.07090 0.07448 0.08160 0.08373 0.09753 0.10561 0.13455 0.13751 0.14347 0.15276 0.17330 0.18472 0.19272 0.19737 0.20333 0.21643 0.23034 0.24265 0.24934 0.25186 0.25746 0.27115 0.28247 0.29672 0.30289 0.30368 0.30997 0.34434 0.39776 0.41853 0.50595 0.51520 0.51853 0.52319 0.53539 0.54027 0.54301 RFO step: Lambda=-2.37131800D-07. 1 2 3 0.00227647 0.00000351 0.00000000 0.00000182 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 4.06217 4.06169 4.06850 3.72987 2.69048 2.66797 2.69815 2.70829 2.66767 2.68310 2.68170 2.67381 2.94836 2.97490 2.94207 2.08393 1.94215 1.93103 1.92604 1.92410 1.90929 1.82793 1.87285 1.86232 1.88117 1.88797 1.90373 2.04848 1.90120 1.87681 2.05291 1.84979 1.88265 1.89047 1.87741 1.87084 1.91706 1.88878 1.87846 2.02626 1.88695 1.90562 1.91287 1.88490 1.89958 1.97193 -1.35724 2.92866 0.79064 2.78361 0.78633 -1.35169 0.72142 -1.27587 2.86930 0.70219 2.85945 -1.42885 -1.30801 0.84925 2.84414 2.81330 -1.31263 0.68226 -1.18344 0.83679 2.95002 0.84460 2.86483 -1.30512 2.99850 -1.26446 0.84878 -1.10107 0.94678 3.04876 -3.14012 -1.09227 1.00971 1.02433 3.07217 -1.10903 -0.00001 0.00000 0.00001 0.00009 -0.00002 0.00000 0.00010 -0.00006 -0.00003 0.00005 -0.00006 -0.00002 -0.00008 -0.00012 0.00000 0.00002 0.00000 0.00000 0.00006 0.00002 -0.00008 -0.00001 -0.00001 0.00005 0.00003 0.00002 0.00003 -0.00011 0.00005 -0.00005 0.00009 0.00001 -0.00010 0.00000 0.00000 0.00004 0.00002 0.00001 0.00001 -0.00007 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00043 0.00004 -0.00001 -0.00007 -0.00028 -0.00007 0.00010 0.00008 -0.00010 0.00008 -0.00017 0.00001 0.00008 -0.00001 -0.00031 0.00072 0.00015 -0.00045 -0.00009 -0.00009 0.00036 -0.00012 -0.00001 0.00003 -0.00016 0.00015 0.00003 0.00014 -0.00012 -0.00031 0.00010 -0.00006 0.00021 0.00018 0.00007 -0.00041 0.00000 -0.00006 0.00035 0.00003 0.00007 0.00010 -0.00048 -0.00114 -0.00109 -0.00134 -0.00129 -0.00125 -0.00149 -0.00119 -0.00114 -0.00139 0.00226 0.00230 0.00205 0.00219 0.00222 0.00198 0.00228 0.00232 0.00207 0.00015 0.00023 -0.00025 0.00000 0.00007 -0.00040 -0.00012 -0.00004 -0.00052 -0.00147 -0.00131 -0.00144 -0.00127 -0.00111 -0.00124 -0.00105 -0.00089 -0.00101 0.00006 0.00008 0.00012 0.00025 -0.00005 0.00000 0.00014 -0.00001 -0.00002 0.00008 -0.00011 -0.00001 -0.00028 -0.00017 0.00003 -0.00003 -0.00003 0.00013 0.00020 0.00008 -0.00047 0.00010 0.00002 -0.00010 0.00023 -0.00014 -0.00004 0.00002 0.00024 -0.00025 0.00003 0.00002 -0.00009 0.00005 0.00001 0.00005 0.00007 -0.00014 0.00000 0.00001 -0.00010 -0.00002 -0.00005 0.00006 -0.00017 0.00027 -0.00184 -0.00186 -0.00174 -0.00161 -0.00163 -0.00152 -0.00153 -0.00155 -0.00143 0.00050 0.00076 0.00076 0.00059 0.00085 0.00085 0.00074 0.00100 0.00100 0.00051 0.00047 0.00037 0.00064 0.00061 0.00051 0.00044 0.00041 0.00031 0.00042 0.00032 0.00032 0.00037 0.00027 0.00027 0.00055 0.00045 0.00045 0.00002 0.00008 0.00014 0.00068 -0.00001 -0.00001 0.00008 -0.00029 -0.00009 0.00018 -0.00003 -0.00010 -0.00020 -0.00033 0.00004 0.00005 -0.00005 -0.00018 0.00092 0.00023 -0.00092 0.00000 -0.00006 0.00026 0.00011 -0.00015 -0.00001 -0.00014 0.00038 -0.00022 0.00017 -0.00009 -0.00040 0.00015 -0.00005 0.00026 0.00024 -0.00007 -0.00041 0.00001 -0.00016 0.00032 -0.00002 0.00013 -0.00007 -0.00021 -0.00298 -0.00295 -0.00308 -0.00291 -0.00287 -0.00301 -0.00273 -0.00269 -0.00283 0.00276 0.00305 0.00281 0.00278 0.00307 0.00283 0.00302 0.00331 0.00307 0.00066 0.00070 0.00012 0.00064 0.00068 0.00010 0.00032 0.00037 -0.00021 -0.00105 -0.00099 -0.00112 -0.00090 -0.00083 -0.00096 -0.00050 -0.00044 -0.00056 4.06219 4.06177 4.06863 3.73055 2.69047 2.66796 2.69823 2.70800 2.66758 2.68328 2.68168 2.67371 2.94816 2.97457 2.94211 2.08398 1.94210 1.93086 1.92696 1.92433 1.90837 1.82793 1.87279 1.86258 1.88129 1.88782 1.90372 2.04835 1.90159 1.87659 2.05308 1.84969 1.88224 1.89061 1.87736 1.87110 1.91731 1.88871 1.87805 2.02627 1.88679 1.90594 1.91285 1.88503 1.89951 1.97172 -1.36022 2.92572 0.78756 2.78071 0.78345 -1.35470 0.71869 -1.27856 2.86647 0.70495 2.86250 -1.42603 -1.30523 0.85233 2.84698 2.81632 -1.30931 0.68534 -1.18278 0.83749 2.95015 0.84524 2.86551 -1.30502 2.99882 -1.26409 0.84856 -1.10212 0.94579 3.04765 -3.14101 -1.09311 1.00875 1.02383 3.07173 -1.10959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000039 0.008972 0.002277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.183866e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 7 8 9 10 11 12 13 13 15 16 4 4 4 14 13 13 14 14 15 15 16 16 14 15 16 17 2.1496 2.1494 2.153 1.9738 1.4237 1.4118 1.4278 1.4332 1.4117 1.4198 1.4191 1.4149 1.5602 1.5742 1.5569 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 1 1 1 2 2 3 5 5 5 6 6 14 4 4 4 7 7 8 9 9 9 10 10 13 11 11 11 12 12 15 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 2 3 14 3 14 14 6 14 15 14 15 15 7 8 13 8 13 13 10 13 16 13 16 16 12 15 17 15 17 17 111.2768 110.6401 110.3539 110.2429 109.3945 104.7328 107.3064 106.7033 107.7832 108.173 109.0755 117.3695 108.931 107.5333 117.6233 105.985 107.8678 108.3157 107.5676 107.191 109.8397 108.2192 107.6276 116.0961 108.1143 109.1841 109.5995 107.9971 108.8379 112.983 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 15 15 15 5 5 5 6 6 6 14 14 14 9 9 9 10 10 10 13 13 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 8 13 7 8 13 7 8 13 4 7 8 4 7 8 4 7 8 9 10 16 9 10 16 9 10 16 11 12 17 11 12 17 11 12 -77.7638 167.8 45.3005 159.4893 45.0532 -77.4464 41.3342 -73.1019 164.3986 40.2323 163.8344 -81.8668 -74.9434 48.6587 162.9574 161.1901 -75.2079 39.0909 -67.8061 47.9445 169.0239 48.3919 164.1424 -74.7781 171.8013 -72.4482 48.6313 -63.0864 54.2463 174.6812 -179.9155 -62.5827 57.8522 58.6896 176.0224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.4745255999998 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 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 0.74385 1.22400 0.97457 1.01112 1.08054 0.95628 1.80002 1.79941 1.78914 0.22707 0.22701 0.22775 0.89290 0.88648 0.75725 0.92413 0.89841 0.72887 0.74385 1.22400 0.97459 1.01108 1.08109 0.95579 1.79861 1.78916 1.80077 0.22715 0.22775 0.22687 0.87543 0.75761 0.90401 0.90056 0.72646 0.91905 0.74385 1.22400 0.97462 1.01107 1.08112 0.95558 1.79525 1.79686 1.79633 0.22748 0.22727 0.22728 0.83207 0.85364 0.84727 0.85999 0.85679 0.84408 0.74963 1.22045 0.89594 1.08232 0.92592 0.23509 1.97849 1.97492 1.97497 0.00629 0.00646 0.00654 0.50710 0.48788 0.48664 0.25901 0.20835 0.21542 1.13099 0.86123 1.02998 0.91078 1.39678 1.12500 1.40778 0.46380 0.30138 0.49075 1.13098 0.86123 1.03025 0.90873 1.42809 1.38274 1.12086 0.47373 0.46764 0.30198 1.13097 0.86127 1.02680 0.91260 1.40034 1.12884 1.40516 0.46312 0.30181 0.49149 1.13099 0.86124 1.02914 0.91104 1.42348 1.38171 1.12377 0.47257 0.46974 0.30584 1.13098 0.86123 1.03122 0.90872 1.30724 1.30327 1.32055 0.40907 0.41248 0.42026 1.13098 0.86125 1.02923 0.90934 1.42486 1.35220 1.15682 0.48057 0.45017 0.32275 1.13097 0.86130 1.02777 0.90688 1.40555 1.36721 1.16369 0.49608 0.45142 0.32780 1.13097 0.86129 1.02845 0.90726 1.12121 1.42033 1.39403 0.30868 0.48380 0.47641 1.17450 0.81373 0.79424 0.37996 0.95255 0.73733 0.76856 0.01243 0.04588 0.06551 1.17449 0.81379 0.76796 0.63510 1.02104 0.71086 0.75481 0.12859 0.06827 0.08078 1.17446 0.81375 0.79658 0.33827 0.89420 0.87006 0.70819 0.06453 0.07179 0.03672 1.17447 0.81400 0.79873 0.41459 0.76825 0.93474 0.79378 0.06793 0.08733 0.09149 0.51637 0.24983 1.0469 1.2148 1.0072 1.8937 -125.6354 -119.2892 -120.6171 -1.4967 -1.6742 2.4329 -3.7882 2.5580 1.2302 -1.4967 -1.6742 2.4329 -268.4645 -10.0050 13.0291 -97.9133 -5.6501 5.1244 -96.1552 -4.0568 7.6688 -4.8798 -4559.9993 -900.7479 -804.0866 -25.2149 31.8790 -42.8764 3.6897 25.6079 2.7028 -899.2275 -883.7200 -283.9354 6.8371 0.5005 -15.1747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.4745255999998 AuxInfo=1/0/N:16,15,13,14,1,2,3,11,12,9,10,5,6,7,8,4/E:(5,6,7)(8,9)(10,11)(12,13)(14,15)/rA:17ClClClSiFFFFFFFFCCCCH/rB:;;s1s2s3;;;;;;;;;s5s6;s4s7s8s13;s9s10s13;s11s12s15;s16;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.548761 0.000000 3.538187 3.529470 0.000000 2.149609 2.149355 2.152956 0.000000 3.655606 3.401773 5.128836 3.097950 0.000000 3.382730 4.887012 5.091254 3.484257 2.283904 0.000000 3.856697 4.581539 3.292974 2.786203 3.614141 2.680434 0.000000 4.610419 3.434100 3.642697 2.766598 3.006842 3.625918 2.284644 0.000000 5.824103 6.131343 7.089690 5.423279 2.856994 2.688113 4.326007 4.244682 0.000000 5.987996 5.026690 6.261006 4.794301 2.687850 3.634495 4.000228 2.770826 2.284443 0.000000 5.933795 6.850230 6.292646 5.391107 4.366895 2.907624 3.000912 4.075128 2.865305 3.643175 0.000000 7.442880 7.378729 7.511694 6.487708 4.824238 4.371436 4.449905 4.357124 2.757248 2.800142 2.294430 0.000000 3.730997 4.054278 4.724286 3.030777 1.423741 1.411827 2.416576 2.427664 2.405145 2.427315 3.033248 3.850044 0.000000 3.386448 3.366448 3.269911 1.973764 2.395445 2.408631 1.427800 1.433164 3.843792 3.177134 3.572837 4.527593 1.560204 0.000000 5.298898 5.241303 5.939343 4.458181 2.423710 2.433978 3.200065 2.886071 1.411670 1.419834 2.426872 2.405637 1.574250 2.677838 0.000000 6.104098 6.247093 6.163683 5.153134 3.843395 3.186950 3.053691 3.239505 2.430739 2.403873 1.419097 1.414921 2.656752 3.189461 1.556876 0.000000 6.162762 6.003381 5.593886 4.903378 4.188922 3.709566 2.687439 2.691058 3.400370 2.691417 2.068774 2.055659 2.988740 2.961944 2.231747 1.102768 0.000000 0.5680316 0.2144204 0.2091169 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= 184 184 184 185 185 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32213 LenC2= 5326 LenP2D= 16368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.74D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2619.94528583206 -2619.93483979471 0.010446037350 -2620.14507792216 -0.210238127458 -2620.15432756069 -0.009249638528 -2620.15722414965 -0.002896588963 -2620.15762799908 -0.000403849421 -2620.15765845386 -0.000030454781 -2620.15765961462 -0.000001160761 -2620.15787521745 -0.000215602828 -2620.15787570620 -0.000000488759 -2620.15787564130 0.000000064902 -2620.15787574126 -0.000000099960 -2620.15787574235 -0.000000001090 -2620.15787574244 -0.000000000089 -2620.15787574246 -0.000000000022 -2620.15787574 15 2.613615311121e+03 -1.017242717205e+04 2.964283709916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739230. IVT= 133820 IEndB= 133820 NGot= 402653184 MDV= 223621295 LenX= 223621295 LenY= 223583218 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.11862616e-01 4.77938749e-01 3.96261088e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 14 9 9 9 9 9 9 9 9 6 6 6 6 1 0.001927417 0.016072655 -0.043202084 0.010589916 -0.043856161 0.005223115 0.015554638 0.026693663 0.031424697 0.023276726 -0.006458000 -0.013846358 0.013465866 -0.045025119 0.003737696 0.002415912 0.021739530 -0.044581924 -0.015509975 0.059246199 -0.004927716 0.000714683 -0.020769379 0.053612842 -0.021205147 -0.025483564 -0.034968231 -0.000743532 -0.019208993 0.048364321 0.003213556 0.024699545 -0.047055521 -0.047235067 -0.010344738 0.018832478 0.002171835 0.003975160 -0.001474998 -0.022644708 -0.016977123 -0.006933247 0.003973301 0.018282537 0.008285873 0.023386031 0.014773596 0.021450228 0.006648546 0.002640190 0.006058828 0.059246199 0.024986185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2620.20991619084 -2620.20998227236 -0.000066081522 -2620.20998171015 0.000000562215 -2620.20998297135 -0.000001261204 -2620.20998299899 -0.000000027641 -2620.20998300906 -0.000000010070 -2620.20998300929 -0.000000000227 -2620.20998300928 0.000000000007 -2620.20998300932 -0.000000000036 -2620.20998301 9 2.611520551010e+03 -1.003244029352e+04 2.895984957461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739230. IVT= 133820 IEndB= 133820 NGot= 402653184 MDV= 223621295 LenX= 223621295 LenY= 223583218 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= 18915 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 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 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 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-0.00008 0.00030 -0.00003 0.00034 -0.00069 -0.00041 -0.00011 0.00108 0.00142 0.00997 -0.00418 -0.00951 0.00096 -0.01262 0.00230 -0.00273 -0.00308 -0.01426 0.00194 -0.00215 0.01199 0.01339 -0.01754 -0.01666 -0.00898 -0.01362 0.00516 0.03292 -0.01562 -0.00297 -0.04449 0.05638 0.00341 -0.01210 0.02744 0.02807 -0.00110 0.03812 -0.01671 0.05293 -0.01050 -0.00485 -0.07809 -0.01200 -0.04297 0.03917 -0.08391 -0.10891 -0.07996 0.09838 -0.19040 0.09041 0.00953 0.04793 0.02520 0.04471 -0.00425 -0.02382 0.00778 -0.02039 -0.00479 0.13343 -0.07851 0.03440 0.13455 -0.10557 0.08143 -0.50997 -0.95874 0.76771 -0.08870 -0.59302 0.75452 -0.20548 -0.58967 -0.21159 -0.19940 -0.58730 0.17254 -0.89761 -0.92273 -1.38793 -0.31938 -0.30564 -0.19056 0.94048 -0.84741 0.14607 -0.64012 -0.15110 0.05451 -0.21020 0.09752 -0.45323 0.07477 0.52908 -0.11950 -0.06075 0.17182 0.08060 -0.34523 -0.24561 0.22172 -0.33135 0.02158 -0.06390 0.02393 -0.14975 0.34636 0.65856 -1.05121 -0.32779 0.37811 0.65076 0.22682 -0.76943 0.80330 0.36702 -0.45941 -1.17013 0.17101 -0.85661 -1.22398 -0.04337 2.29006 -1.42491 1.94611 -1.52423 -0.34962 0.99253 0.10031 -0.44314 -0.54545 0.24153 0.27771 0.36398 0.21082 0.42225 0.01954 0.02763 -0.07926 0.07931 -0.03289 -0.03849 0.00306 0.00500 0.00279 -0.00663 -0.01303 -0.01120 -0.01607 0.02855 -0.01949 0.04091 -0.08766 0.14989 -0.11531 -0.06515 0.00916 -0.01323 0.04226 0.02948 0.04800 0.03486 -0.03288 0.00874 0.00987 0.00549 -0.00317 0.00791 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 F 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 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 0.74387 1.22396 0.97494 1.01128 1.08718 0.95654 1.80055 1.80096 1.78523 0.22743 0.22723 0.22867 0.89475 0.90186 0.69814 0.94862 0.94056 0.71924 0.74387 1.22397 0.97487 1.01145 1.08645 0.95623 1.80003 1.78851 1.79823 0.22752 0.22836 0.22747 0.88774 0.74080 0.86662 0.94119 0.76279 0.90098 0.74387 1.22397 0.97481 1.01151 1.08576 0.95597 1.79764 1.79173 1.79746 0.22769 0.22816 0.22768 0.85712 0.78162 0.85523 0.91264 0.80928 0.89664 0.74969 1.22038 0.89743 1.08258 0.91023 0.34869 1.97412 1.97221 1.97230 0.00947 0.00872 0.00869 0.44639 0.43624 0.43680 0.24819 0.21283 0.21239 1.13104 0.86121 1.03185 0.92232 1.37444 1.12500 1.40225 0.46543 0.33531 0.49388 1.13105 0.86119 1.03371 0.91835 1.42495 1.35394 1.12314 0.47909 0.45834 0.33325 1.13105 0.86122 1.03111 0.92336 1.40580 1.08990 1.40265 0.47750 0.32293 0.49535 1.13105 0.86122 1.03097 0.92265 1.40722 1.39134 1.10025 0.48183 0.49166 0.32992 1.13104 0.86120 1.03326 0.91970 1.31234 1.35438 1.23599 0.42797 0.45905 0.39424 1.13104 0.86121 1.03225 0.92008 1.41949 1.26773 1.21541 0.48804 0.41679 0.38600 1.13104 0.86126 1.03064 0.91912 1.40143 1.27010 1.23285 0.50109 0.41744 0.39375 1.13104 0.86126 1.03099 0.91987 1.10430 1.40248 1.39805 0.33274 0.48755 0.48447 1.17471 0.81376 0.78970 0.43043 0.91395 0.71171 0.75142 0.01156 0.04305 0.07058 1.17480 0.81378 0.76496 0.68497 0.96980 0.68804 0.70272 0.15743 0.07616 0.07690 1.17470 0.81378 0.79437 0.40132 0.85879 0.81856 0.70259 0.05464 0.06867 0.02982 1.17467 0.81398 0.79523 0.47651 0.74017 0.82381 0.85092 0.06973 0.06436 0.11050 0.50809 0.24274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Si F F F F F F F F C C C C H -0.171010 -0.167076 -0.178789 0.852656 -0.142721 -0.117011 -0.140864 -0.148132 -0.129176 -0.138036 -0.158716 -0.152747 0.289135 -0.109560 0.282773 0.080108 0.249165 0.00000 6.36268462e-01 2.96269558e-01 4.75207085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6172 0.7530 1.2079 2.1544 -124.2966 -121.8427 -119.8060 -1.4155 -2.7035 2.3032 -2.3148 0.1391 2.1758 -1.4155 -2.7035 2.3032 -263.2859 -6.4784 14.0119 -97.7249 -3.5562 3.1161 -100.3927 1.6451 7.1513 -5.5285 -4672.2665 -1001.4162 -897.6934 6.5732 26.5161 1.5363 -13.9950 17.8295 -13.6680 -942.9375 -919.9463 -312.5895 0.1174 1.4104 -5.0330 0 -2620.209983 3.01E-9 4.915E-5 -1.7210245,0.1033892,1.6176352,-1.0523822,-2.0099499,1.7123364 C01 [X(C4H1Cl3F8Si1)] 0.6362685 0.2962696 0.4752071 @ 0.000011563 0.000002412 0.000011398 -0.000016205 -0.000002850 0.000003565 -0.000001165 0.000010800 0.000022111 0.000099048 0.000025288 -0.000055616 -0.000018546 0.000018039 -0.000022379 0.000003344 0.000027158 0.000003097 -0.000092088 0.000083663 0.000012598 0.000024185 0.000002033 -0.000057631 0.000014506 0.000010952 0.000021552 0.000011790 -0.000020100 0.000039148 -0.000006279 -0.000032659 0.000061283 0.000015426 0.000001482 -0.000000274 -0.000030580 0.000019212 0.000076202 -0.000086805 -0.000178501 0.000061966 0.000058512 0.000019967 -0.000145772 0.000005853 0.000019399 -0.000052024 0.000007439 -0.000006294 0.000020776 334.4745255999998 AuxInfo=1/0/N:16,15,13,14,1,2,3,11,12,9,10,5,6,7,8,4/E:(5,6,7)(8,9)(10,11)(12,13)(14,15)/rA:17ClClClSiFFFFFFFFCCCCH/rB:;;s1s2s3;;;;;;;;;s5s6;s4s7s8s13;s9s10s13;s11s12s15;s16;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000067813 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4HCl3F8Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.4745255999998 0 1 AuxInfo=1/0/N:16,15,13,14,1,2,3,11,12,9,10,5,6,7,8,4/E:(5,6,7)(8,9)(10,11)(12,13)(14,15)/rA:17ClClClSiFFFFFFFFCCCCH/rB:;;s1s2s3;;;;;;;;;s5s6;s4s7s8s13;s9s10s13;s11s12s15;s16;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21405.inp" -scrdir="/scratch/" chk=000067813-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 000067813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 28 19 19 19 19 19 19 19 19 12 12 12 12 1 34.9688527 34.9688527 34.9688527 27.9769284 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 0 1 1 1 1 1 1 1 1 0 0 0 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000285 0.000071 0.039580 0.011104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.372043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1904.7247996875 194 436 194 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.4745255999998 AuxInfo=1/0/N:16,15,13,14,1,2,3,11,12,9,10,5,6,7,8,4/E:(5,6,7)(8,9)(10,11)(12,13)(14,15)/rA:17ClClClSiFFFFFFFFCCCCH/rB:;;s1s2s3;;;;;;;;;s5s6;s4s7s8s13;s9s10s13;s11s12s15;s16;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.548761 0.000000 3.538187 3.529470 0.000000 2.149609 2.149355 2.152956 0.000000 3.655605 3.401773 5.128836 3.097949 0.000000 3.382730 4.887012 5.091255 3.484257 2.283903 0.000000 3.856696 4.581539 3.292974 2.786204 3.614141 2.680434 0.000000 4.610419 3.434100 3.642698 2.766598 3.006842 3.625918 2.284645 0.000000 5.824102 6.131343 7.089691 5.423279 2.856994 2.688113 4.326007 4.244682 0.000000 5.987995 5.026690 6.261006 4.794302 2.687850 3.634495 4.000229 2.770826 2.284443 0.000000 5.933794 6.850229 6.292646 5.391106 4.366895 2.907623 3.000912 4.075128 2.865305 3.643174 0.000000 7.442879 7.378729 7.511694 6.487709 4.824238 4.371436 4.449906 4.357124 2.757248 2.800142 2.294430 0.000000 3.730996 4.054278 4.724287 3.030778 1.423741 1.411827 2.416576 2.427664 2.405145 2.427315 3.033247 3.850044 0.000000 3.386447 3.366448 3.269912 1.973764 2.395445 2.408630 1.427800 1.433165 3.843792 3.177134 3.572836 4.527593 1.560204 0.000000 5.298897 5.241303 5.939343 4.458181 2.423710 2.433977 3.200066 2.886071 1.411670 1.419834 2.426871 2.405638 1.574249 2.677837 0.000000 6.104097 6.247093 6.163684 5.153134 3.843395 3.186949 3.053692 3.239505 2.430739 2.403873 1.419096 1.414922 2.656752 3.189461 1.556877 0.000000 6.162762 6.003382 5.593887 4.903379 4.188922 3.709567 2.687440 2.691058 3.400371 2.691417 2.068775 2.055659 2.988740 2.961944 2.231748 1.102769 0.000000 C4HCl3F8Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.4745255999998 AuxInfo=1/0/N:16,15,13,14,1,2,3,11,12,9,10,5,6,7,8,4/E:(5,6,7)(8,9)(10,11)(12,13)(14,15)/rA:17ClClClSiFFFFFFFFCCCCH/rB:;;s1s2s3;;;;;;;;;s5s6;s4s7s8s13;s9s10s13;s11s12s15;s16;/rC:;;;;;;;;;;;;;;;;; 0.5680316 0.2144203 0.2091169 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= 6555 NPrTT= 32213 LenC2= 5326 LenP2D= 16368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.74D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2619.94948433529 -2619.85870004750 0.090784287783 -2620.19982419506 -0.341124147558 -2620.20392292763 -0.004098732566 -2620.20914299050 -0.005220062872 -2620.20968298215 -0.000539991656 -2620.20975037472 -0.000067392565 -2620.20975192303 -0.000001548306 -2620.20995684581 -0.000204922780 -2620.20995727803 -0.000000432229 -2620.20995713670 0.000000141331 -2620.20995738825 -0.000000251543 -2620.20995739241 -0.000000004168 -2620.20995739268 -0.000000000262 -2620.20995739264 0.000000000035 -2620.20995739264 0.000000000000 -2620.20995739 16 2.611520539112e+03 -1.003244026373e+04 2.895984967533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739538. IVT= 134128 IEndB= 134128 NGot= 939524096 MDV= 760491899 LenX= 760491899 LenY= 760453822 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182611034. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.69D-14 1.85D-09 XBig12= 1.52D+02 3.28D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.69D-14 1.85D-09 XBig12= 4.09D+01 7.04D-01. 51 vectors produced by pass 2 Test12= 1.69D-14 1.85D-09 XBig12= 2.95D-01 8.50D-02. 51 vectors produced by pass 3 Test12= 1.69D-14 1.85D-09 XBig12= 8.65D-04 4.45D-03. 51 vectors produced by pass 4 Test12= 1.69D-14 1.85D-09 XBig12= 6.99D-07 9.08D-05. 15 vectors produced by pass 5 Test12= 1.69D-14 1.85D-09 XBig12= 3.43D-10 2.17D-06. 3 vectors produced by pass 6 Test12= 1.69D-14 1.85D-09 XBig12= 1.77D-13 7.35D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 273 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.446 -2.047 96.397 1.105 1.930 98.381 135.208 -5.315 184.244 4.314 11.372 201.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT811.900S Thu Jun 1 18:44:09 2017 -100.75982 -100.75854 -100.75698 -65.63298 -24.35856 -24.35767 -24.35403 -24.35329 -24.34288 -24.34035 -24.32717 -24.32617 -10.16147 -10.15056 -10.14828 -10.12359 -9.23886 -9.23756 -9.23603 -7.06303 -7.06178 -7.06019 -7.05154 -7.05144 -7.05025 -7.05012 -7.04873 -7.04862 -5.24990 -3.66150 -3.66144 -3.65875 -1.22665 -1.20967 -1.20030 -1.18074 -1.16603 -1.15718 -1.14856 -1.13283 -0.83506 -0.80736 -0.80273 -0.80087 -0.74754 -0.68559 -0.62660 -0.58880 -0.58220 -0.57474 -0.55403 -0.55251 -0.54024 -0.52938 -0.51598 -0.51132 -0.48734 -0.44455 -0.44045 -0.43215 -0.42462 -0.42262 -0.41795 -0.41508 -0.40982 -0.40784 -0.40060 -0.39671 -0.39526 -0.39119 -0.38601 -0.38202 -0.37500 -0.36706 -0.34286 -0.34259 -0.34172 -0.33065 -0.32890 -0.32678 -0.31974 -0.14580 -0.11337 -0.10266 -0.07324 -0.06040 -0.02922 -0.02146 -0.01221 0.02557 0.03089 0.04334 0.07381 0.08740 0.11619 0.12760 0.14640 0.19276 0.22372 0.23394 0.25543 0.25771 0.26814 0.28219 0.28392 0.30504 0.31574 0.32409 0.33628 0.37549 0.38211 0.41788 0.48058 0.53717 0.55255 0.56024 0.59438 0.61463 0.64347 0.65805 0.67093 0.68041 0.69059 0.69495 0.69949 0.72229 0.73812 0.74529 0.75084 0.77098 0.78500 0.79615 0.81451 0.82250 0.84265 0.87449 0.89654 0.92414 0.93021 0.95756 0.97161 0.98028 1.00514 1.01643 1.03025 1.03609 1.05746 1.08686 1.10178 1.11340 1.12230 1.16848 1.20633 1.24442 1.73080 1.74367 1.85126 1.87598 1.97756 1.98251 2.02153 2.04476 4.63965 4.65659 4.75993 5.32075 5.81690 5.82789 5.84451 5.84922 5.85021 5.85963 5.86715 5.89135 5.89697 8.58482 8.59818 8.69328 22.19630 22.34204 22.38930 22.42434 52.85479 52.86261 52.90649 52.91527 52.94345 52.95656 52.96793 52.98052 142.63490 217.44683 217.46380 217.57830 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Si F F F F F F F F C C C C H -0.171106 -0.167049 -0.178758 0.852808 -0.142781 -0.117040 -0.140835 -0.148114 -0.129195 -0.138004 -0.158705 -0.152753 0.289571 -0.109944 0.282598 0.080073 0.249234 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 Cl Si F F F F F F F F C C C C -0.171106 -0.167049 -0.178758 0.852808 -0.142781 -0.117040 -0.140835 -0.148114 -0.129195 -0.138004 -0.158705 -0.152753 0.289571 -0.109944 0.282598 0.329307 0.00000 -6.30974588e-01 4.09555505e-01 -3.90589202e-01 9.84459312e+01 -2.04655915e+00 9.63968747e+01 1.10496047e+00 1.93006984e+00 9.83813746e+01 -3.5437 -0.4474 0.0008 0.0022 0.0026 3.3120 19.7477 29.5429 51.8615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7467 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