Gaussian 09 GINC-KIMIK2075 CBGUSER 000077590 EM64L-G09RevD.01 11-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 115.4946 0 1 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s2;s3s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19206.inp" -scrdir="/scratch/" chk=000077590.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 000077590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 6 4 6 5 7 5 8 9 10 11 12 13 14 15 16 1.7731 1.4225 1.4199 1.4225 1.4208 1.5167 1.0968 1.0968 1.0968 1.0968 1.0942 1.0941 1.0933 1.0943 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 2 5 5 8 3 3 3 4 4 10 1 1 1 2 2 12 3 3 3 14 14 15 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 7 5 8 9 8 9 9 4 10 11 10 11 11 2 12 13 12 13 13 14 15 16 15 16 16 111.4568 111.4877 109.0354 110.0978 110.1794 109.9356 109.9102 107.6714 109.0407 110.0796 110.2102 109.9592 109.8684 107.6716 108.806 108.0677 108.2008 110.7183 110.6162 110.3457 108.3577 110.5253 110.5218 108.6063 108.5969 110.1687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 5 5 5 2 2 2 8 8 8 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 5 5 5 7 7 7 5 5 5 5 5 5 5 5 5 5 8 9 1 12 13 4 10 11 14 15 16 3 10 11 3 10 11 3 10 11 179.9973 -59.3177 59.2931 -178.6913 -60.0653 62.5807 179.0393 -60.2546 58.3642 179.8312 60.937 -61.288 179.118 58.3381 -59.9976 58.3336 -62.4462 179.2181 -60.0129 179.2072 60.8715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 16 16 16 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= 2080 NPrTT= 10043 LenC2= 1931 LenP2D= 6763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.33D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00544 0.01389 0.01394 0.01417 0.01429 0.05242 0.05650 0.05666 0.06025 0.08773 0.10185 0.10551 0.10590 0.10881 0.11113 0.13453 0.13471 0.15591 0.16000 0.16000 0.16026 0.16203 0.19807 0.21967 0.22841 0.23736 0.25101 0.28354 0.31353 0.34033 0.34038 0.34040 0.34155 0.34325 0.34336 0.34340 0.34431 0.34752 0.39518 0.42121 0.42351 0.43418 RFO step: Lambda=-1.02161510D-05. 1 2 3 0.00296457 0.00000607 0.00000000 0.00000533 0.00000263 0.00000263 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.51976 2.79067 2.72272 2.76765 2.76199 2.88885 2.09881 2.09887 2.10040 2.10043 2.09189 2.09162 2.08145 2.10080 2.10081 1.94632 1.96052 1.84978 1.93589 1.93504 1.92107 1.92280 1.89915 1.84473 1.94023 1.94003 1.92217 1.92337 1.89337 1.87556 1.85871 1.85781 1.95939 1.95969 1.94532 1.85454 1.94589 1.94568 1.91077 1.91092 1.89552 3.13887 -1.05955 1.05249 -3.12083 -1.08279 1.12523 3.13581 -1.06198 1.04907 -3.14118 1.06126 -1.06038 3.13507 1.03781 -1.05043 1.04061 -1.05665 3.13830 -1.05372 3.13219 1.04396 0.00009 0.00026 -0.00137 -0.00037 -0.00020 -0.00079 -0.00043 -0.00043 -0.00036 -0.00037 -0.00037 -0.00037 -0.00028 -0.00047 -0.00047 -0.00016 -0.00067 0.00005 -0.00017 -0.00014 0.00012 0.00006 0.00007 0.00014 -0.00011 -0.00009 0.00003 -0.00002 0.00006 0.00040 -0.00030 -0.00029 0.00005 0.00004 0.00007 0.00004 -0.00003 -0.00001 -0.00012 -0.00013 0.00025 -0.00002 0.00007 -0.00005 0.00002 -0.00007 0.00009 0.00000 0.00006 0.00000 0.00000 0.00014 -0.00014 0.00000 0.00004 -0.00003 0.00011 0.00015 0.00007 -0.00010 -0.00006 -0.00013 0.00371 0.00259 -0.00058 0.00157 0.00119 -0.00032 -0.00069 -0.00069 -0.00059 -0.00060 -0.00054 -0.00054 -0.00028 -0.00039 -0.00039 -0.00080 -0.00078 0.00021 -0.00096 -0.00091 0.00016 0.00012 0.00134 0.00028 -0.00077 -0.00075 0.00010 0.00008 0.00104 -0.00033 -0.00139 -0.00140 0.00043 0.00045 0.00194 0.00004 -0.00078 -0.00076 0.00065 0.00064 0.00025 -0.00017 -0.00038 0.00005 0.00007 -0.00158 0.00172 0.00063 0.00050 0.00078 0.00019 -0.00020 0.00057 0.00052 0.00123 -0.00017 0.00146 0.00216 0.00077 -0.00038 0.00033 -0.00107 -0.00070 -0.00021 -0.00299 -0.00142 -0.00074 -0.00249 -0.00080 -0.00079 -0.00063 -0.00065 -0.00070 -0.00069 -0.00061 -0.00104 -0.00105 -0.00031 -0.00249 -0.00086 -0.00136 -0.00122 0.00145 0.00094 0.00103 -0.00024 -0.00042 -0.00033 0.00053 0.00008 0.00037 0.00168 -0.00156 -0.00148 0.00063 0.00055 0.00001 -0.00054 0.00065 0.00073 -0.00151 -0.00157 0.00207 -0.00035 0.00014 -0.00030 0.00094 0.00042 0.00140 0.00121 0.00148 0.00144 0.00005 0.00186 -0.00177 0.00109 0.00146 0.00060 0.00244 0.00280 0.00195 -0.00036 0.00001 -0.00085 0.00301 0.00237 -0.00357 0.00015 0.00045 -0.00281 -0.00149 -0.00149 -0.00121 -0.00125 -0.00124 -0.00123 -0.00088 -0.00143 -0.00144 -0.00111 -0.00327 -0.00064 -0.00232 -0.00213 0.00160 0.00106 0.00237 0.00003 -0.00119 -0.00108 0.00063 0.00016 0.00141 0.00134 -0.00295 -0.00288 0.00105 0.00099 0.00194 -0.00050 -0.00013 -0.00003 -0.00086 -0.00093 0.00231 -0.00052 -0.00024 -0.00024 0.00101 -0.00117 0.00313 0.00184 0.00197 0.00222 0.00024 0.00166 -0.00121 0.00162 0.00268 0.00043 0.00390 0.00496 0.00272 -0.00073 0.00033 -0.00192 3.52277 2.79304 2.71915 2.76781 2.76244 2.88604 2.09732 2.09739 2.09918 2.09918 2.09065 2.09039 2.08056 2.09937 2.09937 1.94521 1.95724 1.84914 1.93357 1.93291 1.92267 1.92386 1.90152 1.84476 1.93904 1.93895 1.92280 1.92353 1.89479 1.87690 1.85575 1.85493 1.96044 1.96068 1.94726 1.85404 1.94576 1.94566 1.90991 1.90999 1.89783 3.13835 -1.05979 1.05225 -3.11982 -1.08396 1.12836 3.13765 -1.06001 1.05129 -3.14095 1.06292 -1.06159 3.13669 1.04049 -1.04999 1.04451 -1.05169 3.14101 -1.05446 3.13253 1.04204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001367 0.000294 0.007715 0.002964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.114001e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 6 4 6 5 7 5 8 9 10 11 12 13 14 15 16 1.8626 1.4768 1.4408 1.4646 1.4616 1.5287 1.1106 1.1107 1.1115 1.1115 1.107 1.1068 1.1015 1.1117 1.1117 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0014|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005 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 4 5 2 2 2 5 5 8 3 3 3 4 4 10 1 1 1 2 2 12 3 3 3 14 14 15 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 7 5 8 9 8 9 9 4 10 11 10 11 11 2 12 13 12 13 13 14 15 16 15 16 16 111.5159 112.3293 105.9846 110.9182 110.8697 110.0691 110.1684 108.8133 105.6953 111.1668 111.1556 110.1321 110.201 108.4823 107.4614 106.496 106.4447 112.2648 112.2819 111.4587 106.2571 111.4913 111.4795 109.4793 109.4877 108.6053 -DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 6 6 6 4 4 4 7 7 7 5 5 5 2 2 2 8 8 8 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 6 6 6 5 5 5 7 7 7 5 5 5 5 5 5 5 5 5 8 9 1 12 13 4 10 11 14 15 16 3 10 11 3 10 11 3 10 179.8442 -60.7079 60.3034 -178.8105 -62.0392 64.471 179.6686 -60.847 60.1075 -179.9766 60.8059 -60.7555 179.6265 59.4619 -60.1851 59.6228 -60.5418 179.8112 -60.3739 179.4615 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s2;s3s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.604427 0.000000 6.232568 3.634423 0.000000 3.914342 1.422500 2.394064 0.000000 4.984968 2.393961 1.422532 1.516652 0.000000 1.773075 1.419892 4.741727 2.348890 3.678035 0.000000 7.334222 4.742868 1.420793 3.679145 2.350091 5.983647 0.000000 4.253054 2.073356 2.638239 1.096829 2.153522 2.606711 3.974875 0.000000 4.238293 2.074321 2.651028 1.096775 2.153161 2.607726 3.973735 1.770958 0.000000 5.067474 2.638518 2.073157 2.153818 1.096825 3.969398 2.614930 2.504582 3.062766 0.000000 5.068324 2.650165 2.074740 2.152640 1.096788 3.976918 2.602079 3.062198 2.492513 1.770969 0.000000 2.354652 2.076670 4.914988 2.619993 4.014159 1.094172 6.207912 2.981052 2.397841 4.553945 4.198895 0.000000 2.356452 2.075404 4.926505 2.638324 4.024864 1.094148 6.222769 2.417646 3.011491 4.198560 4.569746 1.796345 0.000000 8.242505 5.638195 2.047556 4.441305 3.286744 6.787868 1.093325 4.589940 4.596414 3.604907 3.598288 6.931930 6.945755 0.000000 7.442540 4.917292 2.075169 4.021915 2.625368 6.214270 1.094273 4.209791 4.563732 2.410546 2.980519 6.614056 6.382112 1.776582 0.000000 7.437088 4.918897 2.075105 4.012831 2.628074 6.209372 1.094244 4.556377 4.184756 3.006843 2.399712 6.359015 6.623397 1.776454 1.794574 0.000000 13.3773105 0.5804166 0.5642511 -9.94407 -9.93599 -9.17750 -7.00329 -6.98940 -6.98873 -0.98324 -0.95963 -0.79407 -0.70239 -0.62896 -0.58751 -0.55802 -0.47613 -0.46640 -0.43511 -0.43398 -0.42165 -0.39338 -0.39251 -0.33998 -0.33666 -0.29051 -0.27030 -0.26883 -0.26051 -0.22376 -0.20854 0.00560 0.03380 0.07779 0.09395 0.10121 0.12859 0.14020 0.15029 0.16235 0.16809 0.17369 0.18507 0.18770 0.22379 0.22491 0.23303 0.24234 0.24319 0.27757 0.30451 0.32168 0.33849 0.35172 0.35741 0.36167 0.44470 0.46574 0.57880 0.63309 0.64982 0.69846 0.74005 0.77664 0.82075 0.82591 0.83670 0.86038 0.89407 0.90872 0.95673 0.98094 0.98523 1.03576 1.05809 1.08617 1.12471 1.13631 1.14994 1.22582 1.27637 1.69162 1.75534 5.88803 5.89144 5.91008 8.69821 22.45910 22.49786 22.53362 22.60091 41.51572 41.52562 217.58490 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 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 -100.69699 -18.78203 -18.76615 -9.99881 -9.95099 -9.94407 -9.93599 -9.17750 -7.00329 -6.98940 -6.98873 -0.98324 -0.95963 -0.79407 -0.70239 -0.62896 -0.58751 -0.55802 -0.47613 -0.46640 -0.43511 -0.43398 -0.42165 -0.39338 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74382 1.22405 0.97390 1.01169 1.08766 0.91169 1.78944 1.79531 1.80372 0.22808 0.22794 0.22744 0.75725 0.82884 0.93386 0.67630 0.80040 0.97926 1.13231 0.85943 0.94225 0.88384 0.94229 1.13278 1.37305 0.10975 0.37708 0.47085 1.13227 0.85951 0.93890 0.88782 0.94619 1.13898 1.36751 0.12574 0.38381 0.48045 1.17432 0.81416 0.74961 0.58598 0.77146 0.87527 0.97859 0.01013 0.11687 0.20537 1.17433 0.81417 0.74882 0.58435 0.77392 0.87067 0.97766 0.01063 0.11094 0.20810 1.17438 0.81417 0.75247 0.72569 0.73382 0.84388 1.02099 0.03491 0.10329 0.22192 1.17430 0.81433 0.75133 0.64290 0.80493 0.89287 0.96660 0.10489 0.16609 0.18686 0.51971 0.27135 0.51981 0.27134 0.51969 0.27481 0.51983 0.27603 0.51752 0.23441 0.51743 0.23306 0.51752 0.24578 0.51942 0.27576 0.51940 0.27567 1.9708 1.0061 0.0388 2.2132 -51.2753 -49.8893 -49.0357 -9.4515 0.0364 -0.0145 -1.2085 0.1774 1.0310 -9.4515 0.0364 -0.0145 117.3769 9.7011 -0.2251 17.9244 2.1167 -0.0390 21.2780 3.7024 -0.1232 0.0639 -2158.5610 -144.8046 -73.4156 -41.4685 1.0432 -15.1743 -0.0305 0.5694 0.0881 -385.0784 -379.3258 -32.9725 -0.0582 0.1257 -11.9068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s2;s3s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.674997 0.000000 6.338683 3.666470 0.000000 4.047652 1.476759 2.386066 0.000000 5.052272 2.400238 1.464578 1.528714 0.000000 1.862577 1.440803 4.795031 2.411939 3.712465 0.000000 7.482266 4.827507 1.461581 3.727569 2.430589 6.088099 0.000000 4.418148 2.141385 2.628016 1.110644 2.176177 2.698244 4.006301 0.000000 4.400490 2.140804 2.635870 1.110676 2.177470 2.694354 4.009106 1.806307 0.000000 5.110828 2.640409 2.134471 2.177611 1.111481 3.993686 2.720142 2.522220 3.100854 0.000000 5.105254 2.647572 2.134345 2.178505 1.111499 3.997636 2.714188 3.100582 2.520045 1.803912 0.000000 2.421882 2.123660 5.012144 2.717719 4.094098 1.106982 6.354063 3.111133 2.526331 4.623267 4.257595 0.000000 2.421053 2.123754 5.030511 2.737454 4.107701 1.106836 6.371773 2.553436 3.135441 4.261388 4.638071 1.829470 0.000000 8.368532 5.694176 2.061742 4.447530 3.351202 6.856643 1.101455 4.574969 4.580477 3.703993 3.699722 7.039661 7.059543 0.000000 7.613316 5.031735 2.136031 4.103388 2.724030 6.348132 1.111694 4.267467 4.634068 2.540180 3.108828 6.787377 6.555929 1.807128 0.000000 7.604667 5.031393 2.135892 4.099222 2.723460 6.344827 1.111702 4.627887 4.261199 3.117292 2.532882 6.536974 6.800721 1.807228 1.805644 0.000000 12.2662188 0.5603943 0.5435419 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= 93 93 93 93 93 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10043 LenC2= 1925 LenP2D= 6697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 6.08D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 93 93 93 93 93 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -767.707639296938 -767.730687839451 -0.023048542513 -767.796380080300 -0.065692240850 -767.800183166758 -0.003803086458 -767.804375622365 -0.004192455608 -767.804394302205 -0.000018679839 -767.804405029259 -0.000010727054 -767.804514716872 -0.000109687613 -767.804514759326 -0.000000042455 -767.804514779167 -0.000000019841 -767.804514816782 -0.000000037614 -767.804514817809 -0.000000001027 -767.804514817873 -0.000000000064 -767.804514817892 -0.000000000019 -767.804514818 14 7.656750058392e+02 -2.540042610516e+03 6.436428188038e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.75389406e-01 3.95843446e-01 1.52770392e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.026460680 -0.019113860 0.000059263 -0.007164601 -0.027989125 -0.000280952 -0.002298797 0.030260757 0.000149922 0.016238678 0.014096677 0.000029267 -0.012773117 -0.009939232 -0.000286214 0.013946993 0.015311764 -0.000138051 0.012690576 -0.000697954 -0.000009647 0.003139960 0.006731910 -0.008110110 0.002786895 0.006463040 0.008401426 -0.002831006 -0.006842875 -0.008336090 -0.002524787 -0.006991436 0.008306067 -0.001307689 0.006301718 0.006934907 -0.001678458 0.006267665 -0.006841547 0.003318162 0.004715981 -0.000043697 0.002501763 -0.009337966 -0.007450140 0.002416108 -0.009237063 0.007615597 0.030260757 0.010343815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.812772359004 -767.812885120079 -0.000112761076 -767.812875790842 0.000009329238 -767.812903473220 -0.000027682378 -767.812905606011 -0.000002132791 -767.812905625641 -0.000000019630 -767.812905697393 -0.000000071752 -767.812905736543 -0.000000039150 -767.812905739828 -0.000000003285 -767.812905739921 -0.000000000093 -767.812905739934 -0.000000000013 -767.812905740 11 7.650954764835e+02 -2.523733478761e+03 6.359749518268e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 -100.692065 -18.786740 -18.769614 -10.005388 -9.958276 -9.950075 -9.941478 -9.170951 -6.997010 -6.983069 -6.982463 -0.963681 -0.937572 -0.769128 -0.697288 -0.623367 -0.586945 -0.554850 -0.467654 -0.456716 -0.426498 -0.422550 -0.413707 -0.387309 -0.383284 -0.335327 -0.334426 -0.292577 -0.273397 -0.263212 -0.256994 -0.226883 -0.209843 -0.025798 0.017200 0.071473 0.086213 0.092718 0.109648 0.125923 0.140621 0.156119 0.157122 0.164795 0.174498 0.174529 0.217305 0.218687 0.231599 0.236680 0.247346 0.274236 0.307546 0.316864 0.319915 0.333153 0.349268 0.357625 0.427598 0.449473 0.577244 0.636094 0.650563 0.698544 0.742468 0.757413 0.819268 0.823370 0.831468 0.851402 0.883269 0.905827 0.955255 0.976949 0.981603 1.029193 1.055251 1.069513 1.112880 1.116925 1.124119 1.200818 1.271304 1.661200 1.726746 5.892138 5.893944 5.916303 8.668529 22.443215 22.482159 22.523023 22.589286 41.495841 41.510242 217.545925 137.017044 29.117792 29.118774 15.959855 15.958720 15.958784 15.959098 21.397994 20.478847 20.497349 20.498005 2.471226 2.505054 2.615619 1.819033 1.864156 1.900045 1.500168 1.567095 1.046121 1.076953 1.558537 1.623806 1.080425 1.720761 1.171480 1.689988 2.204326 2.096202 2.389282 2.359952 2.124436 2.200813 2.609086 1.970325 1.566428 1.439116 1.306240 1.760724 1.763423 1.225062 1.463382 1.466095 1.292679 1.362037 1.285741 1.377565 1.734782 1.688932 1.023258 0.942299 1.679869 1.103953 2.005650 2.043407 2.024483 1.946137 1.262371 2.173250 2.544221 2.693272 3.142539 2.894363 3.246383 2.748751 2.647631 2.858007 2.862292 2.877069 2.707179 3.035335 2.912551 3.094477 2.466868 3.254203 2.574200 2.560868 2.783636 2.643934 2.536319 2.672164 2.664866 3.199769 5.236365 4.984754 16.520804 16.520161 16.572161 34.772199 57.390073 57.396332 57.400574 57.381480 105.849213 105.847231 561.728945 7.650954764835D+02 PT166.200S 2017-06-11T09:16:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O C C C C H H H H H H H H H -0.000645 -0.223625 -0.261184 -0.281776 -0.273593 -0.425535 -0.505105 0.208940 0.208850 0.205496 0.204143 0.248078 0.249508 0.236699 0.204820 0.204928 0.00000 -9.95008 -9.94148 -9.17095 -6.99701 -6.98307 -6.98246 -0.96368 -0.93757 -0.76913 -0.69729 -0.62337 -0.58694 -0.55485 -0.46765 -0.45672 -0.42650 -0.42255 -0.41371 -0.38731 -0.38328 -0.33533 -0.33443 -0.29258 -0.27340 -0.26321 -0.25699 -0.22688 -0.20984 -0.02580 0.01720 0.07147 0.08621 0.09272 0.10965 0.12592 0.14062 0.15612 0.15712 0.16480 0.17450 0.17453 0.21731 0.21869 0.23160 0.23668 0.24735 0.27424 0.30755 0.31686 0.31991 0.33315 0.34927 0.35763 0.42760 0.44947 0.57724 0.63609 0.65056 0.69854 0.74247 0.75741 0.81927 0.82337 0.83147 0.85140 0.88327 0.90583 0.95526 0.97695 0.98160 1.02919 1.05525 1.06951 1.11288 1.11692 1.12412 1.20082 1.27130 1.66120 1.72675 5.89214 5.89394 5.91630 8.66853 22.44322 22.48216 22.52302 22.58929 41.49584 41.51024 217.54593 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 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 -100.69207 -18.78674 -18.76961 -10.00539 -9.95828 -9.95008 -9.94148 -9.17095 -6.99701 -6.98307 -6.98246 -0.96368 -0.93757 -0.76913 -0.69729 -0.62337 -0.58694 -0.55485 -0.46765 -0.45672 -0.42650 -0.42255 -0.41371 -0.38731 -0.38328 -0.33533 -0.33443 -0.29258 -0.27340 -0.26321 -0.25699 -0.22688 -0.20984 -0.02580 0.01720 0.07147 0.08621 0.09272 0.10965 0.12592 0.14062 0.15612 0.15712 0.16480 0.17450 0.17453 0.21731 0.21869 0.23160 0.23668 0.24735 0.27424 0.30755 0.31686 0.31991 0.33315 0.34927 0.35763 0.42760 0.44947 0.57724 0.63609 0.65056 0.69854 0.74247 0.75741 0.81927 0.82337 0.83147 0.85140 0.88327 0.90583 0.95526 0.97695 0.98160 1.02919 1.05525 1.06951 1.11288 1.11692 1.12412 1.20082 1.27130 1.66120 1.72675 5.89214 5.89394 5.91630 8.66853 22.44322 22.48216 22.52302 22.58929 41.49584 41.51024 217.54593 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00128 0.00008 0.00000 0.00272 -0.00065 0.02955 0.01176 0.01161 -0.01227 -0.00055 -0.00020 0.00000 0.00030 -0.00505 -0.00289 0.00020 0.00679 0.00011 0.00255 -0.00007 -0.00004 -0.00040 0.00001 -0.00003 -0.00001 -0.01003 -0.00076 0.00061 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0.02729 0.00108 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22402 0.97414 1.01197 1.08738 0.91963 1.78930 1.79451 1.80353 0.22854 0.22836 0.22776 0.74985 0.81433 0.92797 0.71435 0.81314 0.99372 1.13242 0.85934 0.94866 0.90218 0.92673 1.10848 1.37198 0.13325 0.38113 0.47517 1.13239 0.85941 0.94504 0.90673 0.93016 1.11501 1.36406 0.15299 0.39162 0.48731 1.17443 0.81415 0.74955 0.61184 0.74219 0.86862 0.97027 0.01841 0.11304 0.21318 1.17442 0.81418 0.74801 0.60623 0.75147 0.86438 0.96851 0.01523 0.10526 0.21590 1.17453 0.81418 0.75297 0.73402 0.70708 0.81552 1.00808 0.04961 0.11231 0.21792 1.17438 0.81436 0.74915 0.65889 0.78047 0.89234 0.95396 0.10147 0.17172 0.19545 0.51246 0.27278 0.51250 0.27292 0.51251 0.27878 0.51256 0.27913 0.51119 0.24114 0.51117 0.23983 0.51362 0.25133 0.51198 0.28298 0.51198 0.28303 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O C C C C H H H H H H H H H -0.046357 -0.239350 -0.284727 -0.275676 -0.263588 -0.386222 -0.492191 0.214761 0.214584 0.208710 0.208308 0.247676 0.248993 0.235048 0.205037 0.204995 0.00000 9.16003076e-01 4.59487933e-01 3.26416403e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3282 1.1679 0.0083 2.6048 -52.3015 -49.4012 -49.1547 -10.0747 0.0206 -0.0231 -2.0157 0.8846 1.1311 -10.0747 0.0206 -0.0231 128.2753 11.7165 -0.6128 19.4552 4.1721 -0.3089 22.1673 4.4755 -0.1988 0.0177 -2259.3908 -154.0548 -74.4403 -55.4259 1.6020 -22.8642 0.0504 0.7728 0.1936 -397.6030 -394.6828 -34.0426 -0.1085 0.2646 -15.1806 0 -767.8129057 7.757E-9 4.396E-4 -1.4986298,0.6576913,0.8409384,-7.4902894,0.015344,-0.0171992 C01 [X(C4H9Cl1O2)] 0.9160031 0.4594879 0.0032642 @ -0.000189784 0.000102707 0.000009461 -0.001325085 0.000698587 -0.000026432 -0.000080779 0.000022753 0.000026576 0.001317455 0.000384015 0.000021001 -0.000459093 -0.000021905 0.000001969 0.001536604 -0.000274928 0.000003387 -0.000237473 -0.000771882 -0.000022324 -0.000249123 -0.000365989 0.000252957 -0.000194490 -0.000358880 -0.000267460 0.000129796 0.000269829 0.000247594 0.000074935 0.000297324 -0.000242078 -0.000131110 -0.000323596 -0.000244899 -0.000122838 -0.000328729 0.000238105 -0.000158512 -0.000238599 0.000002980 0.000039191 0.000452895 0.000255152 0.000050305 0.000456398 -0.000255991 115.4946 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s2;s3s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000077590 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 115.4946 0 1 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s2;s3s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21139.inp" -scrdir="/scratch/" chk=000077590-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 000077590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 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 (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| 0.001548 0.000442 0.120293 0.029572 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.799228e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 354.8501523148 96 216 96 33 33 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s2;s3s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.674997 0.000000 6.338683 3.666470 0.000000 4.047652 1.476760 2.386065 0.000000 5.052271 2.400237 1.464578 1.528713 0.000000 1.862577 1.440803 4.795031 2.411939 3.712465 0.000000 7.482266 4.827507 1.461581 3.727569 2.430589 6.088099 0.000000 4.418148 2.141385 2.628016 1.110644 2.176177 2.698244 4.006302 0.000000 4.400490 2.140804 2.635870 1.110676 2.177470 2.694353 4.009107 1.806307 0.000000 5.110827 2.640409 2.134471 2.177612 1.111482 3.993686 2.720142 2.522220 3.100854 0.000000 5.105253 2.647572 2.134345 2.178505 1.111499 3.997635 2.714188 3.100582 2.520045 1.803912 0.000000 2.421881 2.123660 5.012145 2.717719 4.094098 1.106982 6.354064 3.111133 2.526331 4.623267 4.257595 0.000000 2.421052 2.123754 5.030511 2.737454 4.107700 1.106836 6.371774 2.553436 3.135441 4.261388 4.638071 1.829471 0.000000 8.368531 5.694175 2.061742 4.447529 3.351202 6.856643 1.101455 4.574969 4.580477 3.703993 3.699722 7.039661 7.059543 0.000000 7.613315 5.031734 2.136031 4.103388 2.724030 6.348131 1.111694 4.267467 4.634068 2.540180 3.108827 6.787377 6.555929 1.807128 0.000000 7.604667 5.031392 2.135891 4.099221 2.723461 6.344826 1.111702 4.627887 4.261199 3.117292 2.532882 6.536973 6.800721 1.807228 1.805644 0.000000 C4H9ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s2;s3s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 12.2662183 0.5603944 0.5435419 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= 2080 NPrTT= 10043 LenC2= 1925 LenP2D= 6697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 6.08D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 93 93 93 93 93 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -767.725565299313 -767.743569210946 -0.018003911633 -767.803599586400 -0.060030375454 -767.807606407233 -0.004006820833 -767.812870418165 -0.005264010932 -767.812906063063 -0.000035644898 -767.812921371638 -0.000015308575 -767.812921899611 -0.000000527973 -767.812902800159 0.000019099452 -767.812902881250 -0.000000081092 -767.812902870572 0.000000010679 -767.812902903677 -0.000000033106 -767.812902904465 -0.000000000788 -767.812902904526 -0.000000000060 -767.812902904531 -0.000000000005 -767.812902905 15 7.650954838357e+02 -2.523733498701e+03 6.359749596461e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808704. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11790319. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.08D-15 1.96D-09 XBig12= 7.17D+01 3.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.08D-15 1.96D-09 XBig12= 9.41D+00 7.34D-01. 48 vectors produced by pass 2 Test12= 4.08D-15 1.96D-09 XBig12= 7.66D-02 4.48D-02. 48 vectors produced by pass 3 Test12= 4.08D-15 1.96D-09 XBig12= 1.01D-04 2.55D-03. 23 vectors produced by pass 4 Test12= 4.08D-15 1.96D-09 XBig12= 2.12D-08 2.19D-05. 3 vectors produced by pass 5 Test12= 4.08D-15 1.96D-09 XBig12= 1.70D-12 1.93D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 218 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.915 -5.527 51.265 -0.016 0.024 43.897 113.340 -15.933 84.298 -0.062 -0.009 65.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT225.200S 2017-06-18T00:10:19.000+02:00 -100.69207 -18.78674 -18.76961 -10.00539 -9.95828 -9.95008 -9.94148 -9.17095 -6.99701 -6.98307 -6.98246 -0.96368 -0.93757 -0.76913 -0.69729 -0.62337 -0.58694 -0.55485 -0.46765 -0.45672 -0.42650 -0.42255 -0.41371 -0.38731 -0.38328 -0.33533 -0.33443 -0.29258 -0.27340 -0.26321 -0.25699 -0.22688 -0.20984 -0.02580 0.01720 0.07147 0.08621 0.09272 0.10965 0.12592 0.14062 0.15612 0.15712 0.16479 0.17450 0.17453 0.21730 0.21869 0.23160 0.23668 0.24734 0.27424 0.30754 0.31686 0.31992 0.33315 0.34927 0.35762 0.42760 0.44947 0.57725 0.63610 0.65058 0.69854 0.74248 0.75741 0.81928 0.82337 0.83146 0.85140 0.88327 0.90583 0.95526 0.97695 0.98161 1.02919 1.05525 1.06952 1.11288 1.11692 1.12412 1.20082 1.27131 1.66120 1.72674 5.89215 5.89393 5.91630 8.66853 22.44321 22.48216 22.52302 22.58929 41.49584 41.51024 217.54592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O C C C C H H H H H H H H H -0.046358 -0.239347 -0.284725 -0.275689 -0.263601 -0.386209 -0.492174 0.214763 0.214586 0.208712 0.208311 0.247673 0.248990 0.235043 0.205034 0.204992 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O O C C C C -0.046358 -0.239347 -0.284725 0.153661 0.153422 0.110454 0.152894 0.00000 -9.25688200e-01 4.39608976e-01 -5.02850726e-03 8.69145595e+01 -5.52726602e+00 5.12653347e+01 -1.63655949e-02 2.36052837e-02 4.38971543e+01 -15.1317 -0.0036 -0.0034 -0.0023 6.0805 11.9432 43.2767 70.0879 89.2704 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 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 8.8627 69.5402 89.2619 96.3502 111.0728 225.6831 227.3971 270.7411 424.2158 449.9482 729.6789 838.2143 874.7099 933.8054 956.8628 1037.4206 1069.7918 1098.0317 1101.5506 1122.3237 1162.2605 1163.8858 1177.6590 1257.4202 1301.1198 1339.3350 1397.2591 1439.8458 1457.2553 1459.4105 1471.8356 1487.2127 1495.1987 2922.6850 2942.1303 2950.6918 2974.2423 2987.6339 2996.7767 3020.9039 3049.4801 3103.8950 4.8516 2.7392 4.8321 2.4369 2.4783 1.2227 4.8453 5.4465 4.5127 4.0999 5.6562 1.0942 7.1359 5.7733 1.3113 8.1896 5.7515 1.3306 3.2888 1.3081 1.1085 1.5286 1.1528 1.1461 1.1358 1.2627 1.4023 1.1576 1.0511 1.0919 1.0634 1.0717 1.0792 1.0352 1.0547 1.0538 1.0507 1.1053 1.1029 1.1106 1.1155 1.0974 0.0002 0.0078 0.0227 0.0133 0.0180 0.0367 0.1476 0.2352 0.4785 0.4890 1.7744 0.4530 3.2168 2.9661 0.7074 5.1930 3.8782 0.9452 2.3513 0.9708 0.8823 1.2200 0.9420 1.0677 1.1329 1.3345 1.6130 1.4140 1.3151 1.3702 1.3573 1.3966 1.4215 5.2099 5.3791 5.4060 5.4762 5.8126 5.8359 5.9715 6.1119 6.2292 0.1057 4.3464 4.0921 25.9459 0.0114 4.5523 1.2610 3.5639 1.9807 10.0666 68.7918 0.9521 37.6563 2.5312 0.0079 130.2683 257.1639 0.0870 15.6772 0.0160 0.3163 8.1567 11.4736 0.0598 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