Gaussian 09 GINC-KIMIK2063 CBGUSER 000136726 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 88.06360000000001 0 1 AuxInfo=1/0/N:5,7,4,2,6,3,1/CRV:5.3,7.1/rA:17O1CCCCC3CHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s2;s3;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8746.inp" -scrdir="/scratch/" chk=000136726.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 000136726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 6 3 4 5 8 4 6 9 10 11 12 13 14 7 15 16 17 1.2301 1.4849 1.5005 1.4838 1.0822 1.4849 1.5047 1.0855 1.0835 1.0838 1.0947 1.0953 1.0947 1.5047 1.0929 1.0929 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 2 2 4 4 6 2 2 3 3 10 2 2 2 12 12 13 1 1 3 6 6 6 15 15 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 5 8 5 8 8 6 9 6 9 9 10 11 10 11 11 12 13 14 13 14 14 3 7 7 15 16 17 16 17 17 118.3153 119.7375 119.1786 118.0799 112.4699 117.8836 117.9121 117.9589 116.6199 115.0652 117.633 118.6083 119.3564 117.8071 113.6231 110.0827 112.6765 110.1158 107.8912 107.9443 107.9816 121.6347 121.6337 116.7315 109.5556 109.5686 109.7487 110.108 108.9367 108.9072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 5 5 8 8 3 3 3 4 4 4 8 8 8 6 6 9 9 2 2 4 4 9 9 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 6 9 6 9 10 11 10 11 12 13 14 12 13 14 12 13 14 10 11 10 11 1 7 1 7 1 7 15 16 17 15 16 17 -142.8206 2.534 1.0586 146.4131 142.832 -0.3691 0.2665 -142.9345 -155.4857 -35.004 85.6161 -86.3736 34.1081 154.7282 58.1501 178.6317 -60.7481 -1.3169 143.4118 -144.6892 0.0394 -33.8689 146.0204 35.887 -144.2237 179.8135 -0.2972 119.2296 -119.8754 -0.337 -60.6597 60.2353 179.7737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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= 1953 NPrTT= 9768 LenC2= 1921 LenP2D= 7221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.23D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00689 0.00704 0.00972 0.02089 0.02269 0.02644 0.02905 0.03207 0.03714 0.04336 0.05876 0.05968 0.07318 0.07328 0.08774 0.10277 0.10787 0.14074 0.15945 0.15987 0.16000 0.16016 0.16376 0.16426 0.17731 0.17982 0.24290 0.24812 0.25618 0.27585 0.29829 0.32000 0.32868 0.34173 0.34271 0.34349 0.34411 0.34502 0.34613 0.35257 0.35561 0.35577 0.35727 0.36204 0.87109 RFO step: Lambda=-1.05372071D-06. 1 2 3 0.00222022 0.00000324 0.00000000 0.00000269 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 2.39304 2.94775 2.86159 2.87412 2.07245 2.94229 2.82524 2.06955 2.06688 2.06818 2.08997 2.08968 2.08891 2.88061 2.09161 2.09151 2.07979 2.08454 1.96826 2.11568 2.00607 2.02603 2.06017 2.03689 2.05465 2.04585 2.03169 2.05901 2.07126 2.00968 2.03665 2.02361 1.92847 1.94278 1.94271 1.87892 1.88362 1.88491 2.12041 2.12460 2.03817 1.92514 1.92400 1.92379 1.86690 1.91158 1.91157 -2.47245 0.08103 0.00011 2.55359 2.55720 -0.03929 -0.02738 -2.62387 -2.76076 -0.67403 1.42983 -1.50753 0.57920 2.68306 1.07108 -3.12538 -1.02152 0.03559 2.49620 -2.52386 -0.06325 -0.59939 2.54012 0.56446 -2.57922 3.12859 -0.01509 2.11268 -2.11269 -0.00038 -1.02682 1.03099 -3.13988 0.00013 0.00012 0.00020 0.00008 0.00007 -0.00017 0.00005 0.00004 0.00005 0.00007 0.00011 0.00008 0.00013 0.00013 0.00003 0.00003 0.00012 0.00020 -0.00012 0.00017 -0.00009 -0.00005 0.00001 -0.00017 -0.00007 -0.00007 0.00015 0.00004 -0.00008 -0.00008 0.00004 0.00003 0.00009 0.00007 0.00008 -0.00009 -0.00010 -0.00008 -0.00009 0.00003 0.00006 0.00007 0.00003 -0.00005 -0.00001 -0.00002 -0.00002 0.00002 0.00005 0.00003 0.00006 -0.00002 -0.00002 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00005 -0.00005 -0.00008 0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00006 0.00002 0.00011 0.00048 -0.00026 -0.00021 -0.00003 0.00032 -0.00038 -0.00007 -0.00004 -0.00006 -0.00005 -0.00006 -0.00009 -0.00011 -0.00002 -0.00002 -0.00007 -0.00002 -0.00053 0.00025 -0.00044 0.00040 -0.00023 -0.00010 -0.00006 -0.00022 0.00045 -0.00024 -0.00001 -0.00025 -0.00025 0.00038 -0.00001 -0.00005 -0.00006 0.00000 0.00005 0.00007 -0.00003 -0.00017 0.00019 0.00005 0.00000 -0.00004 -0.00004 0.00002 0.00001 0.00028 0.00065 0.00020 0.00056 0.00022 -0.00014 -0.00027 -0.00064 -0.00030 -0.00035 -0.00033 -0.00012 -0.00016 -0.00014 0.00012 0.00008 0.00010 0.00022 0.00020 -0.00023 -0.00025 0.00032 -0.00055 -0.00008 -0.00095 0.00014 -0.00073 -0.00029 -0.00032 -0.00032 0.00059 0.00056 0.00055 0.00008 0.00020 0.00070 0.00004 0.00018 -0.00068 0.00013 0.00010 0.00013 0.00017 0.00031 0.00024 0.00036 0.00034 0.00004 0.00008 0.00036 0.00085 -0.00098 0.00106 -0.00061 -0.00009 -0.00030 -0.00140 0.00031 -0.00078 0.00116 -0.00005 -0.00009 0.00005 -0.00023 0.00016 0.00049 0.00051 0.00047 -0.00049 -0.00067 -0.00039 -0.00036 0.00009 0.00028 0.00044 0.00029 -0.00047 0.00031 -0.00019 -0.00036 0.00144 0.00092 0.00106 0.00054 -0.00057 -0.00065 -0.00116 -0.00124 -0.00185 -0.00181 -0.00164 -0.00160 -0.00156 -0.00139 -0.00115 -0.00111 -0.00094 0.00033 0.00037 -0.00126 -0.00121 -0.00279 -0.00302 -0.00235 -0.00258 -0.00142 -0.00165 0.00106 0.00188 0.00131 0.00129 0.00212 0.00155 0.00019 0.00068 0.00044 -0.00018 0.00015 -0.00036 -0.00024 0.00004 0.00009 0.00011 0.00026 0.00018 0.00027 0.00024 0.00002 0.00005 0.00028 0.00083 -0.00150 0.00130 -0.00106 0.00030 -0.00053 -0.00149 0.00025 -0.00100 0.00162 -0.00029 -0.00010 -0.00019 -0.00048 0.00053 0.00048 0.00046 0.00041 -0.00049 -0.00062 -0.00032 -0.00039 -0.00009 0.00048 0.00048 0.00029 -0.00051 0.00026 -0.00016 -0.00035 0.00172 0.00157 0.00126 0.00110 -0.00035 -0.00079 -0.00143 -0.00188 -0.00216 -0.00216 -0.00197 -0.00172 -0.00172 -0.00153 -0.00103 -0.00103 -0.00084 0.00055 0.00057 -0.00148 -0.00147 -0.00247 -0.00357 -0.00243 -0.00354 -0.00127 -0.00238 0.00077 0.00157 0.00099 0.00188 0.00268 0.00210 2.39323 2.94843 2.86203 2.87394 2.07261 2.94193 2.82500 2.06958 2.06697 2.06829 2.09023 2.08986 2.08918 2.88085 2.09163 2.09157 2.08007 2.08537 1.96676 2.11699 2.00501 2.02634 2.05964 2.03539 2.05490 2.04485 2.03331 2.05872 2.07116 2.00949 2.03616 2.02415 1.92895 1.94324 1.94312 1.87843 1.88301 1.88459 2.12002 2.12452 2.03865 1.92562 1.92430 1.92328 1.86717 1.91142 1.91122 -2.47073 0.08259 0.00137 2.55469 2.55686 -0.04008 -0.02881 -2.62575 -2.76291 -0.67619 1.42787 -1.50925 0.57747 2.68153 1.07005 -3.12641 -1.02235 0.03615 2.49677 -2.52534 -0.06471 -0.60185 2.53654 0.56203 -2.58276 3.12732 -0.01747 2.11345 -2.11112 0.00061 -1.02494 1.03368 -3.13778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000076 0.007543 0.002220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.618565e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 6 3 4 5 8 4 6 9 10 11 12 13 14 7 15 16 17 1.2663 1.5599 1.5143 1.5209 1.0967 1.557 1.4951 1.0952 1.0937 1.0944 1.106 1.1058 1.1054 1.5244 1.1068 1.1068 1.1006 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 3 3 4 4 5 2 2 4 4 6 2 2 3 3 10 2 2 2 12 12 13 1 1 3 6 6 6 15 15 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 5 8 5 8 8 6 9 6 9 9 10 11 10 11 11 12 13 14 13 14 14 3 7 7 15 16 17 16 17 17 119.4356 112.773 121.2198 114.9391 116.0831 118.0392 116.7051 117.723 117.2186 116.4074 117.9725 118.6746 115.1464 116.6914 115.9444 110.4929 111.313 111.3093 107.6543 107.9237 107.9974 121.4905 121.7308 116.7786 110.3021 110.2374 110.2248 106.9657 109.5255 109.5248 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 8 8 5 5 8 8 3 3 3 4 4 4 8 8 8 6 6 9 9 2 2 4 4 9 9 1 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 6 9 6 9 10 11 10 11 12 13 14 12 13 14 12 13 14 10 11 10 11 1 7 1 7 1 7 15 16 17 15 16 -141.6609 4.6425 0.0063 146.3097 146.517 -2.2511 -1.5686 -150.3367 -158.1798 -38.6192 81.9235 -86.3751 33.1855 153.7281 61.3682 -179.0712 -58.5285 2.0394 143.0219 -144.6063 -3.6238 -34.3424 145.538 32.3409 -147.7787 179.2552 -0.8644 121.0479 -121.0483 -0.0218 -58.8322 59.0716 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:5,7,4,2,6,3,1/CRV:5.3,7.1/rA:17O1CCCCC3CHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s2;s3;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.937218 0.000000 2.391412 1.484940 0.000000 2.948107 1.500541 1.484870 0.000000 4.356174 1.483835 2.548935 2.573797 0.000000 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0.04824 0.74255 -1.02212 -0.84986 0.09536 0.35187 -0.07793 -1.02843 -1.07595 -0.67521 -1.48470 1.23002 -0.19625 0.21646 0.36757 -0.60977 0.17566 -0.20757 -0.01614 -0.00032 0.03994 -0.14027 -0.01965 -0.02077 -0.01924 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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|17 H 1S|2S 1.13248 0.85921 0.97466 0.84587 1.31764 1.08126 0.99508 0.42997 0.25152 0.31933 1.17417 0.81428 0.74064 0.45527 0.87208 0.91342 0.89378 0.03452 0.09790 0.12793 1.17415 0.81415 0.73916 0.52583 0.86933 0.91472 0.92280 0.02255 0.13988 0.15292 1.17416 0.81435 0.73666 0.57184 0.91891 0.90270 0.89217 0.19797 0.18502 0.13941 1.17420 0.81431 0.72896 0.67896 0.89772 0.91059 0.92966 0.16837 0.19519 0.21745 1.17464 0.81393 0.79810 0.30770 0.92092 0.83345 0.70932 0.06024 0.04191 0.12012 1.17417 0.81424 0.73052 0.69678 0.91248 0.91502 0.93026 0.19847 0.19369 0.21562 0.51858 0.19871 0.51949 0.24042 0.51402 0.21240 0.51689 0.24822 0.51424 0.25920 0.51520 0.27600 0.51479 0.26223 0.50917 0.25425 0.50926 0.25372 0.50910 0.23741 -1.2529 2.4285 1.3428 3.0447 -42.5607 -44.3144 -42.6547 3.9861 2.0450 -1.3851 0.6159 -1.1378 0.5219 3.9861 2.0450 -1.3851 8.8499 -6.3785 -2.0576 -0.5668 3.5923 2.5474 -0.7847 -1.1893 1.5635 -3.4308 -796.8239 -212.9660 -144.1640 5.3290 -2.4126 -2.8761 -3.9638 -5.4099 2.8994 -181.9345 -155.4001 -58.5312 -1.8280 -0.2408 1.0061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:5,7,4,2,6,3,1/CRV:5.3,7.1/rA:17O1CCCCC3CHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s2;s3;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.992899 0.000000 2.411785 1.559883 0.000000 2.974902 1.514287 1.556991 0.000000 4.446184 1.520920 2.660507 2.644574 0.000000 1.266340 2.619343 1.495054 2.612502 3.911334 0.000000 2.440845 3.915994 2.571459 3.920565 4.963245 1.524352 0.000000 2.641941 1.096694 2.227183 2.212757 2.232191 2.704818 4.092182 0.000000 3.351876 2.273332 1.095158 2.276713 2.822332 2.211550 2.695885 3.123986 0.000000 2.664307 2.245678 2.251175 1.093748 3.556464 2.737929 4.134231 2.490040 3.140808 0.000000 4.011974 2.254174 2.269989 1.094434 2.848521 3.507874 4.628877 3.135231 2.550255 1.855121 0.000000 5.097857 2.171202 3.561735 3.135738 1.105963 4.764555 5.945694 2.603661 3.845537 3.888733 3.237677 0.000000 4.993308 2.181420 2.820106 2.799482 1.105811 4.249894 5.127756 3.137656 2.605523 3.850183 2.615755 1.785432 0.000000 4.728197 2.181064 3.121685 3.529863 1.105403 4.155442 5.010893 2.598990 3.169065 4.405298 3.853992 1.788167 1.788880 0.000000 3.165195 4.038368 2.844559 4.367525 4.803654 2.172453 1.106833 4.255575 2.706879 4.787502 5.022231 5.849023 4.947095 4.629140 0.000000 3.164421 4.368323 2.845269 4.057360 5.349078 2.171590 1.106781 4.752632 2.699318 4.305813 4.550738 6.349445 5.298121 5.522023 1.779035 0.000000 2.571215 4.721344 3.500422 4.722811 5.868736 2.166765 1.100576 4.691365 3.770929 4.733354 5.517084 6.800123 6.137342 5.874696 1.802949 1.802898 0.000000 5.0301799 1.5781122 1.4486238 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= 90 90 90 90 90 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 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= 1953 NPrTT= 9768 LenC2= 1917 LenP2D= 7170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.44D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.196155577548 -309.270346910873 -0.074191333326 -309.343600039832 -0.073253128959 -308.895990941868 0.447609097964 -309.361625210099 -0.465634268231 -309.407011483125 -0.045386273026 -309.407447396877 -0.000435913751 -309.407498107349 -0.000050710472 -309.407501298860 -0.000003191511 -309.407548429131 -0.000047130271 -309.407548400902 0.000000028229 -309.407548471292 -0.000000070390 -309.407548483613 -0.000000012320 -309.407548487604 -0.000000003992 -309.407548487623 -0.000000000019 -309.407548487626 -0.000000000003 -309.407548488 16 3.084012737246e+02 -1.319997982453e+03 4.025837310413e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9350052. IVT= 43964 IEndB= 43964 NGot= 402653184 MDV= 394222661 LenX= 394222661 LenY= 394214120 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.92918071e-01 9.55454755e-01 5.28282285e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007662945 -0.041711812 -0.023399809 -0.023631388 -0.007837338 -0.010044827 0.049246198 0.023558200 0.000863145 -0.017674485 -0.030388912 0.013912985 -0.013482210 0.009003378 -0.004543652 -0.012247162 0.030225218 0.019848645 0.005119272 -0.002053776 -0.002488532 0.010328132 -0.006123622 -0.004605965 -0.000463113 0.007062969 0.000972902 0.006766703 -0.004811182 -0.000419599 -0.004921649 0.002257025 0.005178811 -0.007468299 -0.002255415 -0.001415136 -0.001116434 0.003150641 0.005678021 -0.001718691 0.006536980 -0.005353165 -0.001520046 0.009405139 0.000097475 0.000227133 0.005422536 0.007737446 0.004893092 -0.001440031 -0.002018746 0.049246198 0.013993968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -309.417456459972 -309.417657846315 -0.000201386342 -309.417649688160 0.000008158155 -309.417665994445 -0.000016306285 -309.417667223990 -0.000001229546 -309.417706287940 -0.000039063950 -309.417706300828 -0.000000012887 -309.417706316442 -0.000000015615 -309.417706318920 -0.000000002478 -309.417706321867 -0.000000002947 -309.417706321915 -0.000000000048 -309.417706321911 0.000000000004 -309.417706322 12 3.078364953292e+02 -1.308288841057e+03 3.971144964232e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9349063. IVT= 43964 IEndB= 43964 NGot= 402653184 MDV= 394222661 LenX= 394222661 LenY= 394214120 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= 4095 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 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 -18.744341 -9.984621 -9.920260 -9.915747 -9.908208 -9.897252 -9.895204 -0.939893 -0.792839 -0.680449 -0.648301 -0.573586 -0.519575 -0.479939 -0.431704 -0.417083 -0.391424 -0.378530 -0.364625 -0.360254 -0.345572 -0.327843 -0.323368 -0.303967 -0.261200 -0.247741 -0.195623 -0.057782 0.080643 0.090394 0.096990 0.101949 0.111366 0.115664 0.137055 0.147937 0.163023 0.163629 0.171055 0.185585 0.201977 0.212601 0.237168 0.247409 0.260165 0.263080 0.269689 0.275616 0.305895 0.316012 0.337322 0.350155 0.356495 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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|17 H 1S|2S 1.13254 0.85917 0.97589 0.86457 1.31366 1.06156 0.99154 0.44287 0.26286 0.33461 1.17431 0.81428 0.73967 0.50473 0.84457 0.89067 0.88592 0.04016 0.09417 0.11339 1.17425 0.81419 0.73472 0.56233 0.84938 0.89824 0.90839 0.02033 0.15504 0.17985 1.17427 0.81434 0.73825 0.59983 0.89548 0.88139 0.89042 0.19796 0.17519 0.13981 1.17425 0.81436 0.72690 0.69819 0.88417 0.90250 0.92476 0.17101 0.19620 0.21657 1.17469 0.81397 0.79719 0.32473 0.91197 0.82524 0.70123 0.04945 0.03499 0.12830 1.17422 0.81427 0.72806 0.71186 0.90538 0.90465 0.92251 0.20151 0.19435 0.21818 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1.0173191 0.5456783 @ -0.000025812 -0.000124920 -0.000060240 -0.000384738 0.000338914 0.000042050 0.000309630 -0.000275623 0.000015743 0.000247814 0.000016789 0.000056718 0.000212322 -0.000187728 -0.000065584 0.000022393 -0.000026957 0.000077169 -0.000136988 0.000178667 0.000007573 0.000103669 -0.000086893 0.000000111 -0.000232451 0.000009973 0.000028168 0.000023891 -0.000047555 -0.000008952 -0.000038639 0.000050211 0.000048809 -0.000135371 0.000012047 -0.000056178 -0.000092666 0.000049143 0.000044266 -0.000061921 0.000111379 -0.000080494 0.000033778 0.000037493 -0.000022269 0.000054276 -0.000010018 0.000026875 0.000100811 -0.000044922 -0.000053766 88.06360000000001 AuxInfo=1/0/N:5,7,4,2,6,3,1/CRV:5.3,7.1/rA:17O1CCCCC3CHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s2;s3;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000136726 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:5,7,4,2,6,3,1/CRV:5.3,7.1/rA:17O1CCCCC3CHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s2;s3;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15927.inp" -scrdir="/scratch/" chk=000136726-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 000136726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000383 0.000127 0.027360 0.010139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.789525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 293.9201542629 90 208 90 27 27 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 88.06360000000001 AuxInfo=1/0/N:5,7,4,2,6,3,1/CRV:5.3,7.1/rA:17O1CCCCC3CHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s2;s3;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.992899 0.000000 2.411785 1.559883 0.000000 2.974903 1.514287 1.556991 0.000000 4.446184 1.520920 2.660507 2.644574 0.000000 1.266341 2.619342 1.495054 2.612502 3.911333 0.000000 2.440844 3.915993 2.571459 3.920564 4.963245 1.524352 0.000000 2.641942 1.096694 2.227183 2.212758 2.232190 2.704817 4.092182 0.000000 3.351876 2.273332 1.095158 2.276713 2.822332 2.211550 2.695884 3.123986 0.000000 2.664308 2.245678 2.251175 1.093748 3.556463 2.737929 4.134231 2.490040 3.140808 0.000000 4.011974 2.254174 2.269988 1.094434 2.848521 3.507873 4.628876 3.135231 2.550255 1.855120 0.000000 5.097857 2.171202 3.561735 3.135738 1.105963 4.764554 5.945694 2.603660 3.845536 3.888732 3.237677 0.000000 4.993309 2.181421 2.820106 2.799482 1.105812 4.249894 5.127755 3.137656 2.605523 3.850183 2.615755 1.785432 0.000000 4.728197 2.181064 3.121685 3.529863 1.105403 4.155442 5.010893 2.598990 3.169064 4.405298 3.853991 1.788167 1.788880 0.000000 3.165195 4.038367 2.844559 4.367524 4.803653 2.172452 1.106833 4.255575 2.706879 4.787502 5.022230 5.849023 4.947095 4.629140 0.000000 3.164421 4.368322 2.845269 4.057360 5.349078 2.171589 1.106781 4.752632 2.699317 4.305813 4.550738 6.349444 5.298121 5.522023 1.779035 0.000000 2.571215 4.721344 3.500423 4.722811 5.868735 2.166765 1.100576 4.691365 3.770929 4.733354 5.517083 6.800123 6.137343 5.874696 1.802950 1.802898 0.000000 C6H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:5,7,4,2,6,3,1/CRV:5.3,7.1/rA:17O1CCCCC3CHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s2;s3;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 5.0301796 1.5781124 1.4486242 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= 1953 NPrTT= 9768 LenC2= 1917 LenP2D= 7170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.44D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.222745231693 -309.287513627836 -0.064768396143 -309.337741858939 -0.050228231103 -309.031761676959 0.305980181980 -309.392494816863 -0.360733139904 -309.417414372766 -0.024919555903 -309.417647514720 -0.000233141955 -309.417654859180 -0.000007344459 -309.417656303616 -0.000001444436 -309.417705076984 -0.000048773368 -309.417705059075 0.000000017909 -309.417705104238 -0.000000045163 -309.417705114918 -0.000000010680 -309.417705116670 -0.000000001752 -309.417705116676 -0.000000000006 -309.417705116680 -0.000000000004 -309.417705117 16 3.078365006200e+02 -1.308288863705e+03 3.971145037051e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9349215. IVT= 44116 IEndB= 44116 NGot= 939524096 MDV= 931093421 LenX= 931093421 LenY= 931084880 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= 4095 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9345274. 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= 4095 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= 3.15D-15 1.85D-09 XBig12= 8.51D+01 5.98D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.15D-15 1.85D-09 XBig12= 1.60D+01 7.75D-01. 51 vectors produced by pass 2 Test12= 3.15D-15 1.85D-09 XBig12= 1.48D-02 2.19D-02. 51 vectors produced by pass 3 Test12= 3.15D-15 1.85D-09 XBig12= 4.83D-06 2.60D-04. 22 vectors produced by pass 4 Test12= 3.15D-15 1.85D-09 XBig12= 2.32D-10 2.02D-06. 3 vectors produced by pass 5 Test12= 3.15D-15 1.85D-09 XBig12= 5.01D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 229 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.268 2.041 62.643 0.672 -1.739 56.326 115.209 -1.548 112.203 5.412 -12.454 96.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT278.400S 2017-07-10T16:33:37.000+02:00 -18.74434 -9.98462 -9.92026 -9.91575 -9.90821 -9.89725 -9.89520 -0.93989 -0.79284 -0.68045 -0.64830 -0.57359 -0.51958 -0.47994 -0.43170 -0.41708 -0.39142 -0.37853 -0.36462 -0.36025 -0.34557 -0.32784 -0.32337 -0.30397 -0.26120 -0.24774 -0.19562 -0.05778 0.08064 0.09039 0.09699 0.10195 0.11137 0.11566 0.13705 0.14794 0.16302 0.16363 0.17106 0.18558 0.20198 0.21260 0.23717 0.24741 0.26016 0.26308 0.26969 0.27562 0.30590 0.31601 0.33732 0.35016 0.35649 0.38759 0.41260 0.42012 0.43341 0.46937 0.47691 0.49762 0.51570 0.52961 0.54906 0.65619 0.75232 0.80118 0.85265 0.87376 0.89884 0.92187 0.93609 0.97888 1.05275 1.06628 1.08010 1.09063 1.12084 1.17021 1.18832 1.20555 1.28887 1.32491 1.64387 22.38116 22.49769 22.59303 22.61418 22.63072 22.64454 41.54098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.239283 -0.101869 -0.296694 -0.506936 -0.708911 0.238244 -0.774991 0.272742 0.232357 0.268939 0.234336 0.226090 0.208765 0.223630 0.234595 0.235250 0.253736 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.239283 0.170874 -0.064337 -0.003662 -0.050425 0.238244 -0.051410 0.00000 5.68915622e-01 -1.01246908e+00 5.71328344e-01 8.02675331e+01 2.04147722e+00 6.26431645e+01 6.72493383e-01 -1.73893082e+00 5.63257553e+01 -23.9908 -13.2273 -6.2100 -0.0008 -0.0008 -0.0007 63.9319 116.9322 158.3789 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 63.5997 116.9168 158.3720 173.9852 205.4483 314.1850 363.7478 388.0165 572.5501 582.2092 740.8143 765.7533 848.6193 875.5055 931.9136 941.4328 992.3796 1028.0826 1049.4714 1076.1342 1083.2125 1122.3642 1172.0788 1188.0830 1212.7331 1321.5753 1364.6908 1390.7223 1403.4927 1438.1471 1445.8296 1454.9964 1469.5722 1477.2750 1613.3248 2975.7024 2978.9176 3062.2050 3067.9325 3072.0471 3094.9073 3120.8703 3124.4326 3132.8162 3208.1137 3.1538 1.0366 2.9197 1.5901 1.7013 3.2767 2.7229 2.2139 3.8029 2.5763 3.4258 2.0470 3.0410 1.2389 1.2605 2.1907 1.9768 1.7359 1.4081 1.0985 1.5651 1.4765 1.6399 1.9751 1.6439 1.7057 1.2505 1.2545 1.7869 1.3295 1.1726 1.0502 1.0487 1.0717 7.1338 1.0356 1.0371 1.0965 1.0987 1.0991 1.0554 1.0911 1.0995 1.0908 1.1164 0.0075 0.0083 0.0431 0.0284 0.0423 0.1906 0.2123 0.1964 0.7345 0.5145 1.1077 0.7072 1.2903 0.5595 0.6450 1.1439 1.1470 1.0810 0.9137 0.7495 1.0820 1.0958 1.3273 1.6426 1.4245 1.7552 1.3722 1.4296 2.0739 1.6201 1.4442 1.3100 1.3344 1.3780 10.9400 5.4028 5.4221 6.0578 6.0928 6.1116 5.9563 6.2612 6.3238 6.3077 6.7694 4.4460 0.1918 0.6177 1.8290 1.7808 3.3170 1.5712 0.8895 5.2640 1.0278 2.8322 1.7524 32.5238 3.1590 14.6195 11.0599 8.9215 9.8392 18.3625 8.7722 35.3937 1.9025 13.7594 73.3976 3.2325 54.7614 52.2103 17.2846 77.4234 40.0128 14.4015 19.8913 6.7625 14.1946 107.6099 34.5735 4.3024 12.6865 26.0386 28.1531 15.4032 8.2409 13.9913 17.0716 6.4542 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.08 0.09 0.17 -0.01 -0.06 -0.04 0.00 0.10 0.08 0.05 0.13 -0.12 -0.05 -0.13 0.05 0.00 0.03 0.05 0.10 -0.13 -0.18 -0.01 -0.18 -0.11 0.00 0.15 0.17 0.07 0.13 -0.25 0.08 0.24 -0.12 -0.04 -0.21 -0.09 -0.04 0.02 0.13 -0.13 -0.25 0.19 0.25 -0.03 -0.29 0.03 -0.30 -0.22 0.09 -0.18 -0.21 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.02 0.00 0.01 0.00 0.04 -0.01 0.01 0.04 0.03 -0.01 0.03 -0.23 0.18 -0.50 0.38 -0.45 -0.01 -0.13 0.24 0.48 -0.10 0.08 0.14 0.07 -0.05 -0.09 0.01 -0.07 -0.18 -0.05 -0.04 -0.13 0.15 0.02 0.15 -0.03 0.00 -0.03 -0.04 0.03 0.06 0.19 -0.08 -0.14 0.01 -0.07 -0.19 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