Gaussian 09 GINC-KIMIK2063 CBGUSER 000184259 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 171.51479999999998 0 1 AuxInfo=1/0/N:7,6,10,9,11,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18ClOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s6;s2s3;s1s8;s9;s4s5s10;s6;s6;s7;s7;s7;s10;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-857.inp" -scrdir="/scratch/" chk=000184259.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 5 6 6 6 7 7 7 8 9 10 10 9 6 8 8 11 18 11 7 12 13 14 15 16 9 10 11 17 1.6952 1.4797 1.3604 1.2095 1.377 0.9967 1.2072 1.5108 1.1035 1.1035 1.0973 1.0998 1.0998 1.501 1.3393 1.4764 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 2 2 2 7 7 12 6 6 6 14 14 15 2 2 3 1 1 8 9 9 11 4 4 5 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 18 7 12 13 12 13 13 14 15 16 15 16 16 3 9 9 8 10 10 11 17 17 5 10 10 116.5649 112.4299 103.1576 107.4435 107.4428 113.9562 113.956 110.233 111.2396 111.5626 111.5627 107.8983 107.8984 106.4522 123.2691 110.3773 126.3535 116.9282 122.7302 120.3416 122.4336 121.8091 115.7572 120.2868 108.9499 130.7633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 18 18 2 2 2 12 12 12 13 13 13 2 2 3 3 1 1 8 8 9 9 17 17 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 8 8 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 12 13 3 9 5 10 14 15 16 14 15 16 14 15 16 1 10 1 10 11 17 11 17 4 5 4 5 -179.9971 -59.2974 59.3038 0.0023 -179.9979 0.0057 179.996 -179.9981 -59.4589 59.4623 63.8512 -175.6095 -56.6883 -63.8485 56.6908 175.612 0.0752 -179.9248 -179.9251 0.0749 0.0001 179.9987 -179.9999 -0.0013 -179.9893 -0.0003 0.012 -179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3224 LenP2D= 10870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.27D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00624 0.00637 0.00752 0.01078 0.01252 0.01350 0.01890 0.01987 0.01996 0.02216 0.02892 0.05429 0.05587 0.05682 0.05874 0.11131 0.13470 0.13555 0.16000 0.16006 0.16016 0.16126 0.19064 0.21935 0.23185 0.25000 0.25000 0.25000 0.25144 0.26840 0.29116 0.30641 0.31632 0.33299 0.33301 0.33389 0.33616 0.33705 0.34001 0.34137 0.34772 0.37033 0.48452 0.49745 0.52586 0.60455 0.94204 1.00866 RFO step: Lambda=-1.16901597D-05. 1 2 3 0.00180440 0.00000920 0.00000000 0.00000312 0.00000076 0.00000076 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 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 3.38798 2.83686 2.60758 2.37344 2.66498 1.88132 2.36701 2.87935 2.08817 2.08816 2.08827 2.08449 2.08448 2.85325 2.57829 2.79332 2.06964 2.01809 1.90277 1.86226 1.88327 1.88324 1.97096 1.97097 1.88926 1.91055 1.93734 1.93729 1.89216 1.89216 1.89320 2.17142 1.96520 2.14656 2.05492 2.16118 2.06709 2.22386 2.03199 2.02733 2.13206 1.89806 2.25307 -3.14064 -1.01790 1.01982 0.00045 3.14123 -0.00034 -3.14124 -3.14157 -1.05347 1.05354 1.07542 -3.11967 -1.01265 -1.07541 1.01269 3.11970 0.00126 -3.14034 -3.14113 0.00046 -0.00005 3.14155 3.14155 -0.00003 3.14138 0.00054 -0.00023 -3.14107 0.00088 0.00013 -0.00098 -0.00020 -0.00076 -0.00014 -0.00072 -0.00022 -0.00002 -0.00002 0.00002 -0.00008 -0.00008 -0.00060 -0.00013 -0.00050 0.00009 0.00049 -0.00023 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00014 0.00003 0.00003 -0.00008 -0.00008 -0.00005 -0.00051 0.00090 -0.00039 -0.00030 -0.00032 0.00062 0.00030 -0.00016 -0.00013 -0.00008 -0.00018 0.00027 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00004 0.00005 0.00003 -0.00004 -0.00003 -0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00326 0.00019 -0.00091 0.00082 -0.00009 0.00043 0.00043 0.00008 0.00003 0.00003 0.00004 -0.00030 -0.00030 -0.00289 -0.00025 -0.00167 0.00037 -0.00067 -0.00099 0.00040 -0.00022 -0.00023 0.00029 0.00029 -0.00057 -0.00120 0.00032 0.00032 -0.00002 -0.00002 0.00061 -0.00002 0.00111 -0.00109 -0.00193 -0.00076 0.00270 0.00051 -0.00193 0.00142 -0.00219 0.00179 0.00040 0.00009 0.00055 -0.00036 0.00009 -0.00011 -0.00009 0.00010 0.00000 -0.00059 0.00061 -0.00015 -0.00075 0.00045 0.00015 -0.00045 0.00075 0.00005 0.00004 -0.00014 -0.00014 -0.00001 0.00000 0.00000 0.00000 -0.00010 0.00011 -0.00010 0.00011 0.00181 0.00040 -0.00159 -0.00024 -0.00140 -0.00058 -0.00065 -0.00085 -0.00008 -0.00007 0.00008 -0.00003 -0.00003 -0.00025 -0.00023 -0.00094 0.00009 0.00225 -0.00151 -0.00049 -0.00037 -0.00036 0.00010 0.00008 0.00097 0.00144 -0.00002 -0.00003 -0.00041 -0.00041 -0.00060 -0.00236 0.00360 -0.00124 0.00006 -0.00167 0.00160 0.00101 -0.00002 -0.00099 0.00127 -0.00183 0.00056 0.00036 -0.00001 0.00075 -0.00205 0.00207 0.00178 -0.00190 -0.00001 0.00039 -0.00040 0.00071 0.00111 0.00032 -0.00072 -0.00032 -0.00111 -0.00188 -0.00193 0.00217 0.00213 0.00005 0.00005 0.00009 0.00009 0.00212 -0.00189 0.00212 -0.00189 0.00507 0.00059 -0.00250 0.00058 -0.00149 -0.00015 -0.00023 -0.00077 -0.00004 -0.00004 0.00012 -0.00033 -0.00033 -0.00313 -0.00048 -0.00260 0.00046 0.00158 -0.00251 -0.00009 -0.00059 -0.00059 0.00039 0.00037 0.00040 0.00024 0.00030 0.00029 -0.00044 -0.00044 0.00001 -0.00239 0.00472 -0.00233 -0.00187 -0.00243 0.00430 0.00152 -0.00195 0.00043 -0.00093 -0.00004 0.00096 0.00045 0.00054 0.00039 -0.00197 0.00197 0.00168 -0.00180 0.00000 -0.00020 0.00020 0.00056 0.00036 0.00077 -0.00057 -0.00077 -0.00037 -0.00183 -0.00188 0.00203 0.00199 0.00004 0.00005 0.00009 0.00010 0.00202 -0.00178 0.00202 -0.00179 3.39304 2.83745 2.60508 2.37402 2.66349 1.88117 2.36678 2.87858 2.08812 2.08812 2.08839 2.08416 2.08415 2.85012 2.57781 2.79072 2.07010 2.01966 1.90026 1.86217 1.88268 1.88265 1.97135 1.97134 1.88966 1.91079 1.93765 1.93758 1.89172 1.89173 1.89320 2.16903 1.96992 2.14423 2.05305 2.15875 2.07139 2.22539 2.03004 2.02776 2.13113 1.89802 2.25403 -3.14018 -1.01736 1.02021 -0.00152 -3.13999 0.00135 3.14014 -3.14158 -1.05368 1.05374 1.07598 -3.11930 -1.01189 -1.07598 1.01192 3.11933 -0.00057 3.14097 -3.13910 0.00244 -0.00001 -3.14159 -3.14154 0.00006 -3.13978 -0.00124 0.00179 3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000981 0.000290 0.005397 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.262677e-05 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 3 4 4 5 6 6 6 7 7 7 8 9 10 10 9 6 8 8 11 18 11 7 12 13 14 15 16 9 10 11 17 1.7928 1.5012 1.3799 1.256 1.4102 0.9955 1.2526 1.5237 1.105 1.105 1.1051 1.1031 1.1031 1.5099 1.3644 1.4782 1.0952 -DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-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 6 11 2 2 2 7 7 12 6 6 6 14 14 15 2 2 3 1 1 8 9 9 11 4 4 5 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 18 7 12 13 12 13 13 14 15 16 15 16 16 3 9 9 8 10 10 11 17 17 5 10 10 115.6278 109.0206 106.6997 107.9033 107.9018 112.9277 112.9283 108.2466 109.4666 111.0017 110.9986 108.4126 108.4129 108.4722 124.4132 112.5979 122.9889 117.7381 123.8263 118.4356 127.4181 116.4243 116.1577 122.1579 108.7508 129.0913 -DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 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 8 8 8 6 6 18 18 2 2 2 12 12 12 13 13 13 2 2 3 3 1 1 8 8 9 9 17 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 6 6 6 8 8 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 7 12 13 3 9 5 10 14 15 16 14 15 16 14 15 16 1 10 1 10 11 17 11 17 4 5 4 -179.9452 -58.3214 58.4311 0.0258 -180.0209 -0.0192 180.0202 -179.999 -60.3597 60.3632 61.617 -178.7437 -58.0208 -61.6165 58.0228 178.7456 0.0723 180.072 -179.9735 0.0261 -0.0029 -180.0023 -180.0025 -0.0019 -180.0123 0.0307 -0.0129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.51479999999998 AuxInfo=1/0/N:7,6,10,9,11,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18ClOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s6;s2s3;s1s8;s9;s4s5s10;s6;s6;s7;s7;s7;s10;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.752589 0.000000 3.884841 2.262422 0.000000 4.415287 5.911528 5.015887 0.000000 2.869659 5.200022 5.231457 2.242864 0.000000 4.214216 1.479701 2.703680 7.187832 6.655614 0.000000 4.621356 2.343004 4.155357 8.248032 7.362755 1.510769 0.000000 2.726109 1.360374 1.209458 4.775978 4.485845 2.416725 3.624790 0.000000 1.695242 2.350681 2.422415 3.591349 2.990736 3.732545 4.666992 1.501022 0.000000 2.668816 3.597102 2.900183 2.323029 2.442278 4.868725 5.938688 2.465294 1.339262 0.000000 3.052991 4.817091 4.376255 1.377039 1.207231 6.190948 7.112945 3.848074 2.468671 1.476408 0.000000 4.724098 2.094309 2.659827 7.318704 6.980327 1.103486 2.203163 2.670509 4.047743 5.052185 6.421488 0.000000 4.723279 2.094300 2.659932 7.319591 6.980402 1.103487 2.203161 2.670544 4.047734 5.052737 6.421923 1.810417 0.000000 5.716828 3.333144 4.856598 9.237610 8.439134 2.165075 1.097284 4.522892 5.682493 6.916793 8.144641 2.589636 2.589617 0.000000 4.447306 2.587469 4.559422 8.279300 7.230619 2.171003 1.099794 3.884119 4.725086 6.021456 7.089170 3.115092 2.552272 1.776327 0.000000 4.448192 2.587501 4.559375 8.278567 7.230585 2.171004 1.099793 3.884118 4.725124 6.021034 7.088819 2.552263 3.115093 1.776328 1.761879 0.000000 3.692706 4.020648 2.645626 2.422713 3.342059 5.072079 6.326587 2.702744 2.137217 1.103060 2.193613 5.115887 5.116909 7.213275 6.511893 6.511135 0.000000 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97491 1.00872 1.10133 0.91444 1.80547 1.78235 1.80079 0.22596 0.22828 0.22729 0.97134 0.67198 0.90029 0.90228 0.49431 0.91538 1.13237 0.85926 0.95207 0.88667 0.98829 1.20425 1.24342 0.15108 0.36957 0.46300 1.13246 0.85921 0.97566 0.83313 1.30678 1.08027 1.02114 0.43056 0.19732 0.36463 1.13231 0.85943 0.95084 0.87922 0.99688 1.20399 1.26265 0.20728 0.41484 0.51932 1.13247 0.85920 0.97700 0.82795 1.29706 1.09533 1.01510 0.42223 0.20531 0.36108 1.17444 0.81418 0.75432 0.60218 0.68535 0.91488 0.98188 0.01997 0.08534 0.20211 1.17419 0.81435 0.72700 0.67724 0.90929 0.88443 0.94103 0.17597 0.14557 0.22850 1.17448 0.81399 0.80672 0.11373 0.87848 0.86718 0.76009 0.03068 0.05371 0.15169 1.17440 0.81380 0.75889 0.64207 0.96049 0.82445 0.81227 0.13351 -0.12299 0.25419 1.17433 0.81406 0.75523 0.50693 0.89711 0.96185 0.77048 0.00220 0.14389 0.20795 1.17454 0.81401 0.80796 0.17679 0.88375 0.85400 0.75393 0.12122 0.07419 0.16262 0.51291 0.25188 0.51291 0.25188 0.51020 0.27477 0.50938 0.25391 0.50939 0.25391 0.49625 0.21179 0.46991 0.14624 -1.7102 0.4254 0.0017 1.7624 -50.4534 -79.8205 -68.7737 4.6446 -0.0032 0.0213 15.8958 -13.4713 -2.4245 4.6446 -0.0032 0.0213 34.5335 16.5823 -0.1107 -3.3938 23.3066 -0.0122 5.1444 9.7390 -0.0111 0.0038 -2051.9738 -593.8754 -77.6122 33.6675 0.0575 26.6618 0.4320 -0.0864 0.3369 -607.2808 -457.2256 -106.8993 0.2149 -0.1180 -3.9444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.51479999999998 AuxInfo=1/0/N:7,6,10,9,11,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18ClOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s6;s2s3;s1s8;s9;s4s5s10;s6;s6;s7;s7;s7;s10;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.891528 0.000000 4.017575 2.332472 0.000000 4.660146 6.002269 4.874213 0.000000 3.102573 5.414033 5.255502 2.331974 0.000000 4.379884 1.501203 2.757321 7.217338 6.862786 0.000000 4.895233 2.426892 4.244992 8.426770 7.741039 1.523687 0.000000 2.830866 1.379871 1.255969 4.779659 4.590048 2.439173 3.706723 0.000000 1.792840 2.405189 2.433561 3.670436 3.099012 3.789113 4.820268 1.509875 0.000000 2.792699 3.654326 2.847155 2.348178 2.467557 4.905588 6.079707 2.470444 1.364374 0.000000 3.275792 4.953302 4.319916 1.410247 1.252568 6.297619 7.368372 3.892026 2.548991 1.478161 0.000000 4.886506 2.120037 2.691937 7.293076 7.147538 1.105011 2.203293 2.687374 4.091622 5.064050 6.485978 0.000000 4.885953 2.120015 2.693712 7.294985 7.148337 1.105009 2.203298 2.688142 4.092305 5.065541 6.487397 1.790735 0.000000 5.989286 3.398122 4.884582 9.339843 8.784752 2.159874 1.105067 4.565904 5.801950 7.006200 8.347381 2.550862 2.550866 0.000000 4.757639 2.681002 4.668447 8.539892 7.683225 2.177867 1.103066 3.987426 4.917651 6.213283 7.416016 3.116392 2.550755 1.791079 0.000000 4.758194 2.680984 4.667369 8.538220 7.682455 2.177825 1.103061 3.986863 4.917048 6.212026 7.414739 2.550687 3.116364 1.791079 1.790122 0.000000 3.771328 3.948837 2.446014 2.439879 3.374862 4.955415 6.296993 2.594019 2.095455 1.095205 2.193578 4.971375 4.973488 7.112660 6.535047 6.533391 0.000000 5.205317 6.852334 5.851666 0.995550 2.404347 8.123340 9.278510 5.685293 4.470158 3.219212 1.973588 8.224383 8.226140 10.222977 9.347899 9.346314 3.428483 0.000000 2.0010214 0.4496771 0.3688980 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= 127 127 127 127 127 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3209 LenP2D= 10760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.35D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -992.722970648995 -992.537901492259 0.185069156736 -992.919146380091 -0.381244887833 -992.955281843709 -0.036135463618 -993.029544299856 -0.074262456147 -993.042330466672 -0.012786166816 -993.043212645909 -0.000882179238 -993.043322665833 -0.000110019924 -993.043351925521 -0.000029259688 -993.043353558053 -0.000001632532 -993.043289376938 0.000064181115 -993.043289463022 -0.000000086084 -993.043289435080 0.000000027941 -993.043289573622 -0.000000138542 -993.043289586031 -0.000000012409 -993.043289587000 -0.000000000969 -993.043289587069 -0.000000000069 -993.043289587080 -0.000000000011 -993.043289587061 0.000000000019 -993.043289587 19 9.902333111925e+02 -3.731303121432e+03 1.054141251142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.72854714e-01 1.67382767e-01 6.55683465e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.006095146 -0.053136109 0.000053989 -0.004598218 -0.013396194 0.000031473 0.001156852 0.069587395 -0.000145481 0.018121161 0.028615500 -0.000023986 0.009631429 -0.072265055 0.000071272 0.001771385 -0.002791591 0.000003305 -0.009368140 -0.005723198 0.000015734 0.009408608 -0.049980762 0.000105564 -0.016081241 0.032258260 -0.000043581 0.022054555 0.016571581 -0.000019849 -0.007957433 0.051139462 -0.000036766 -0.003102095 0.002168819 -0.001014647 -0.003103913 0.002170233 0.001006914 -0.004809271 0.002259850 -0.000003999 0.001159880 0.000871565 -0.003372854 0.001161426 0.000888044 0.003369127 -0.004347854 -0.006943770 0.000004759 -0.005001985 -0.002294030 -0.000000972 0.072265055 0.020187716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -993.060563661893 -993.060661805356 -0.000098143463 -993.060584246809 0.000077558547 -993.060694899842 -0.000110653033 -993.060699362438 -0.000004462596 -993.060655567992 0.000043794446 -993.060655176538 0.000000391454 -993.060655567443 -0.000000390904 -993.060655707007 -0.000000139564 -993.060655746959 -0.000000039953 -993.060655749899 -0.000000002940 -993.060655749912 -0.000000000014 -993.060655749921 -0.000000000009 -993.060655750 13 9.894234003080e+02 -3.693357732209e+03 1.035659998918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726509 -18.829986 -18.820583 -18.784569 -18.779051 -10.058826 -10.054358 -10.008981 -9.974010 -9.954643 -9.906857 -9.205321 -7.031585 -7.018011 -7.015727 -1.034059 -1.025363 -0.955078 -0.946768 -0.824792 -0.734158 -0.722291 -0.652394 -0.601232 -0.552549 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22397 0.97525 1.00911 1.10164 0.92190 1.80491 1.78077 1.80122 0.22637 0.22893 0.22756 0.95960 0.64471 0.90207 0.92966 0.53776 0.93550 1.13243 0.85922 0.95557 0.89763 0.97870 1.18975 1.24105 0.15805 0.37689 0.46007 1.13255 0.85913 0.97890 0.85696 1.30596 1.04280 1.02056 0.44855 0.21111 0.37906 1.13239 0.85935 0.95588 0.89454 1.00699 1.16672 1.26270 0.22571 0.40050 0.52008 1.13257 0.85911 0.98178 0.85169 1.28307 1.07261 1.00880 0.42104 0.23334 0.36955 1.17446 0.81419 0.75259 0.60897 0.69259 0.89606 0.98170 0.02155 0.09431 0.19728 1.17421 0.81437 0.72609 0.68485 0.89148 0.89199 0.94037 0.15811 0.15542 0.23031 1.17458 0.81404 0.80611 0.16381 0.86114 0.85308 0.74670 0.01521 0.03886 0.16494 1.17456 0.81381 0.75311 0.70486 0.93935 0.78107 0.79760 0.10859 -0.10278 0.24922 1.17437 0.81407 0.75954 0.50465 0.89120 0.96756 0.75663 -0.01518 0.11136 0.21285 1.17464 0.81402 0.80705 0.22035 0.88158 0.82380 0.73905 0.13113 0.05873 0.17286 0.51201 0.25059 0.51203 0.25059 0.50658 0.27806 0.50804 0.25632 0.50804 0.25633 0.49849 0.21099 0.47253 0.14229 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O O C C C C C C H H H H H H H 0.045215 -0.249350 -0.235568 -0.424848 -0.213557 -0.233706 -0.667190 0.361541 -0.219394 -0.177046 0.176778 0.237396 0.237380 0.215369 0.235645 0.235634 0.290518 0.385184 0.00000 -8.57035181e-01 3.16095910e-01 3.32649747e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1784 0.8034 0.0008 2.3218 -49.9090 -80.1861 -69.2578 5.5650 -0.0022 0.0152 16.5420 -13.7352 -2.8068 5.5650 -0.0022 0.0152 14.2832 28.7521 -0.1015 -7.5853 39.1122 -0.0246 1.8740 13.8552 -0.0186 0.0092 -2152.9469 -640.8504 -78.4947 71.0151 -0.0128 3.5854 0.3313 -0.1043 0.2586 -637.9939 -478.4541 -116.6985 0.1811 -0.0893 -6.5203 0 -993.0606557 7.656E-9 5.216E-4 12.2985453,-10.2117481,-2.0867973,4.1374336,-0.0016697,0.0112818 C01 [X(C6H7Cl1O4)] -0.8570352 0.3160959 0.0003326 @ -0.000029233 -0.000879698 0.000001559 0.000527938 0.001272492 -0.000031190 -0.000041201 -0.000207296 -0.000031697 -0.000411708 -0.000435880 0.000023591 -0.000083699 0.000731631 0.000031826 -0.000470968 -0.000127313 0.000003621 0.000301035 0.000205531 -0.000001055 -0.000165239 -0.001934381 0.000083816 -0.000276752 0.002375127 -0.000023280 0.000670149 -0.000786099 0.000026098 0.000196455 -0.000053757 -0.000083835 0.000065073 -0.000062831 0.000020802 0.000062802 -0.000065586 -0.000022931 -0.000061520 -0.000091470 0.000000500 -0.000044085 0.000019631 0.000079144 -0.000043685 0.000020006 -0.000077922 -0.000023611 0.000087195 0.000000160 -0.000171750 -0.000067301 0.000000794 171.51479999999998 AuxInfo=1/0/N:7,6,10,9,11,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18ClOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s6;s2s3;s1s8;s9;s4s5s10;s6;s6;s7;s7;s7;s10;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000184259 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.51479999999998 0 1 AuxInfo=1/0/N:7,6,10,9,11,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18ClOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s6;s2s3;s1s8;s9;s4s5s10;s6;s6;s7;s7;s7;s10;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1208.inp" -scrdir="/scratch/" chk=000184259-Freq.chk nprocshared=4 mem=3GB #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 000184259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002367 0.000522 0.004298 0.001760 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.446904e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.2136652984 132 304 132 46 46 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.51479999999998 AuxInfo=1/0/N:7,6,10,9,11,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18ClOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s6;s2s3;s1s8;s9;s4s5s10;s6;s6;s7;s7;s7;s10;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.891528 0.000000 4.017575 2.332471 0.000000 4.660146 6.002269 4.874214 0.000000 3.102573 5.414034 5.255503 2.331974 0.000000 4.379884 1.501202 2.757320 7.217338 6.862785 0.000000 4.895233 2.426891 4.244991 8.426770 7.741039 1.523687 0.000000 2.830866 1.379871 1.255970 4.779660 4.590048 2.439173 3.706722 0.000000 1.792840 2.405189 2.433561 3.670436 3.099012 3.789112 4.820267 1.509874 0.000000 2.792700 3.654326 2.847156 2.348178 2.467557 4.905588 6.079707 2.470444 1.364374 0.000000 3.275793 4.953302 4.319916 1.410247 1.252568 6.297618 7.368371 3.892026 2.548991 1.478161 0.000000 4.886506 2.120036 2.691937 7.293076 7.147537 1.105010 2.203292 2.687373 4.091621 5.064050 6.485977 0.000000 4.885953 2.120014 2.693711 7.294985 7.148337 1.105008 2.203298 2.688142 4.092304 5.065541 6.487397 1.790735 0.000000 5.989286 3.398121 4.884582 9.339843 8.784752 2.159875 1.105067 4.565904 5.801950 7.006199 8.347381 2.550862 2.550866 0.000000 4.757639 2.681001 4.668446 8.539891 7.683225 2.177867 1.103066 3.987425 4.917650 6.213282 7.416015 3.116391 2.550754 1.791078 0.000000 4.758194 2.680984 4.667369 8.538220 7.682455 2.177826 1.103061 3.986863 4.917048 6.212026 7.414739 2.550687 3.116364 1.791079 1.790122 0.000000 3.771328 3.948836 2.446014 2.439879 3.374862 4.955414 6.296992 2.594019 2.095455 1.095205 2.193578 4.971374 4.973488 7.112659 6.535047 6.533391 0.000000 5.205316 6.852334 5.851666 0.995550 2.404347 8.123339 9.278509 5.685292 4.470157 3.219211 1.973588 8.224382 8.226140 10.222977 9.347898 9.346313 3.428483 0.000000 C6H7ClO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.51479999999998 AuxInfo=1/0/N:7,6,10,9,11,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18ClOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s6;s2s3;s1s8;s9;s4s5s10;s6;s6;s7;s7;s7;s10;s4;/rC:;;;;;;;;;;;;;;;;;; 2.0010210 0.4496771 0.3688980 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= 3570 NPrTT= 18017 LenC2= 3209 LenP2D= 10761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.35D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -992.738127610633 -991.995120602301 0.743007008332 -992.603826611240 -0.608706008939 -992.970210171897 -0.366383560657 -992.983664503101 -0.013454331205 -993.054530161880 -0.070865658778 -993.059185494820 -0.004655332941 -993.060616405307 -0.001430910486 -993.060679650551 -0.000063245244 -993.060688671937 -0.000009021386 -993.060655404855 0.000033267083 -993.060653844987 0.000001559868 -993.060655680236 -0.000001835249 -993.060655613268 0.000000066968 -993.060655699860 -0.000000086592 -993.060655702593 -0.000000002733 -993.060655702692 -0.000000000100 -993.060655702693 0.000000000000 -993.060655702711 -0.000000000018 -993.060655703 19 9.894233872608e+02 -3.693357666624e+03 1.035659958363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712836. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.94D-15 1.75D-09 XBig12= 2.74D+02 1.23D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.94D-15 1.75D-09 XBig12= 1.58D+02 3.17D+00. 54 vectors produced by pass 2 Test12= 6.94D-15 1.75D-09 XBig12= 9.22D-01 1.91D-01. 54 vectors produced by pass 3 Test12= 6.94D-15 1.75D-09 XBig12= 1.13D-03 4.79D-03. 42 vectors produced by pass 4 Test12= 6.94D-15 1.75D-09 XBig12= 2.41D-07 5.82D-05. 9 vectors produced by pass 5 Test12= 6.94D-15 1.75D-09 XBig12= 3.82D-11 8.39D-07. 2 vectors produced by pass 6 Test12= 6.94D-15 1.75D-09 XBig12= 6.97D-15 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 269 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.655 9.082 96.030 -0.016 -0.004 45.689 219.476 29.297 224.752 -0.046 -0.020 67.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT395.900S 2017-10-14T05:52:01.000+02:00 -100.72651 -18.82999 -18.82058 -18.78457 -18.77905 -10.05883 -10.05436 -10.00898 -9.97401 -9.95464 -9.90686 -9.20532 -7.03158 -7.01801 -7.01573 -1.03406 -1.02536 -0.95508 -0.94677 -0.82479 -0.73416 -0.72229 -0.65239 -0.60123 -0.55255 -0.51191 -0.48218 -0.45538 -0.45251 -0.43272 -0.42017 -0.41397 -0.39844 -0.38936 -0.37088 -0.36312 -0.34968 -0.34070 -0.32442 -0.32267 -0.29236 -0.28575 -0.27919 -0.25773 -0.25074 -0.24085 -0.13781 -0.04190 -0.02949 0.02260 0.02931 0.03789 0.07657 0.09604 0.11627 0.13332 0.14886 0.15104 0.16459 0.17640 0.17860 0.18576 0.19881 0.23139 0.24323 0.24970 0.25927 0.26146 0.26983 0.28322 0.30253 0.30945 0.32331 0.36255 0.37045 0.37154 0.38871 0.40955 0.42000 0.42554 0.43856 0.46435 0.51971 0.53811 0.56536 0.57851 0.62229 0.62626 0.67214 0.68800 0.69528 0.72219 0.72893 0.74781 0.76502 0.76515 0.80163 0.82212 0.84832 0.87816 0.89347 0.91220 0.93011 0.95954 1.00964 1.05238 1.06713 1.06937 1.07087 1.10196 1.22450 1.24712 1.30866 1.55157 1.62839 1.68957 1.72738 5.85878 5.88728 5.91508 8.84624 22.23683 22.43309 22.47760 22.51615 22.60599 22.67344 41.43797 41.48755 41.51614 41.52763 217.75463 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O O C C C C C C H H H H H H H 0.045210 -0.249351 -0.235573 -0.424847 -0.213558 -0.233711 -0.667189 0.361552 -0.219392 -0.177045 0.176775 0.237397 0.237380 0.215369 0.235646 0.235635 0.290517 0.385184 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O O O C C C C C C 0.045210 -0.249351 -0.235573 -0.039663 -0.213558 0.241066 0.019460 0.361552 -0.219392 0.113473 0.176775 0.00000 8.54402353e-01 -3.23158797e-01 7.27858941e-04 1.39655443e+02 9.08237704e+00 9.60295555e+01 -1.58448198e-02 -3.78851236e-03 4.56888684e+01 -22.0565 -4.6357 -0.0022 0.0007 0.0015 7.5349 17.5005 51.9369 58.6430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7902 51.8551 58.1263 88.8902 110.5076 154.5992 175.7351 238.1020 249.9028 265.2717 325.3483 364.5862 435.7748 437.7042 550.8414 600.7675 673.9677 690.8865 722.9508 731.7008 795.3213 810.0499 913.5226 921.3710 995.5209 1019.2002 1050.5383 1113.8505 1134.5122 1195.8427 1240.7696 1249.4912 1316.9791 1355.6334 1401.2813 1462.7466 1470.5618 1484.1415 1597.2983 1631.0751 1639.6400 2998.9137 3012.5627 3072.8410 3096.2339 3112.0208 3162.3256 3522.8540 3.0730 13.4636 4.2375 5.0100 3.2345 9.2447 2.9795 7.6323 1.3185 7.6157 7.3821 4.9363 7.9837 6.6018 4.6533 1.2152 7.5314 3.3513 10.2742 8.6320 1.1046 3.9212 7.0762 1.4585 4.0489 2.3585 2.8073 2.2701 1.4692 3.7785 1.7087 1.1314 1.9600 1.3980 1.2612 1.0397 1.0661 1.0645 11.5222 7.9371 9.1431 1.0358 1.0581 1.1069 1.0986 1.1027 1.0896 1.0642 0.0003 0.0213 0.0084 0.0233 0.0233 0.1302 0.0542 0.2549 0.0485 0.3157 0.4604 0.3866 0.8933 0.7452 0.8319 0.2584 2.0156 0.9425 3.1638 2.7229 0.4117 1.5160 3.4793 0.7295 2.3642 1.4435 1.8254 1.6594 1.1141 3.1836 1.5499 1.0407 2.0029 1.5137 1.4591 1.3107 1.3584 1.3815 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