Gaussian 09 GINC-KIMIK2081 CBGUSER 000013245 EM64L-G09RevD.01 21-Apr-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 168.10519999999997 0 1 AuxInfo=1/0/N:12,6,7,10,8,9,11,4,5,13,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s3s11;s6;s7;s8;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16373.inp" -scrdir="/scratch/" chk=000013245.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 000013245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 5 12 13 23 13 6 7 10 8 9 8 14 9 15 16 17 11 18 13 19 20 21 22 1.3609 1.427 1.3535 0.981 1.2193 1.3951 1.3949 1.4541 1.3949 1.3949 1.3947 1.0862 1.3949 1.0873 1.0847 1.0867 1.3518 1.0881 1.4766 1.0841 1.0952 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 13 6 6 7 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 4 4 11 10 10 13 1 1 1 20 20 21 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 12 23 7 10 10 8 9 9 8 14 14 9 15 15 6 16 16 7 17 17 11 18 18 13 19 19 20 21 22 21 22 22 3 11 11 117.0691 111.9934 119.989 120.0043 120.0068 120.0113 119.9915 119.9973 120.0082 122.5098 117.4705 119.9981 121.0612 118.9407 119.9994 123.7953 116.2046 120.008 120.3195 119.6725 125.3217 115.4347 119.2397 120.0889 122.9314 116.9668 111.5519 111.5579 107.1617 112.2734 106.9669 106.9741 124.8393 108.7018 126.4588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 12 12 5 5 5 23 23 7 7 10 10 6 6 10 10 6 6 7 7 1 1 9 9 1 1 8 8 4 4 14 14 4 4 15 15 4 4 18 18 10 10 19 19 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 5 5 12 12 12 13 13 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 8 9 20 21 22 3 11 8 14 8 14 9 15 9 15 11 18 11 18 6 16 6 16 7 17 7 17 5 16 5 16 5 17 5 17 13 19 13 19 2 3 2 3 0.0032 -179.9701 63.275 -63.1813 -179.9591 -0.0226 -179.9627 0.01 -178.7259 179.9568 1.2209 -0.0009 -179.9334 -179.9477 0.1198 19.9974 -160.7274 -160.0559 19.2194 -179.9728 -0.2631 0.0005 179.7101 179.9819 -0.0357 0.0086 179.991 -0.0098 -179.7409 178.7887 -0.9424 -0.0084 -179.9909 179.9256 -0.0569 179.5289 0.8775 0.2789 -178.3724 -179.4262 0.6349 -0.6962 179.3649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4349 LenP2D= 14963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.90D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.01076 0.01304 0.01908 0.01958 0.02043 0.02095 0.02152 0.02156 0.02157 0.02157 0.02157 0.02161 0.02195 0.02214 0.02307 0.02708 0.05947 0.10235 0.10727 0.13354 0.15979 0.15995 0.16000 0.16000 0.16000 0.16013 0.16042 0.16119 0.16539 0.21125 0.21999 0.22046 0.22767 0.23423 0.24165 0.24958 0.25083 0.25161 0.30945 0.33119 0.34212 0.34223 0.34364 0.35079 0.35139 0.35224 0.35283 0.35501 0.35912 0.36898 0.40211 0.42321 0.43074 0.45955 0.46463 0.46732 0.48162 0.51223 0.52401 0.54419 0.56098 0.94443 RFO step: Lambda=-1.93956947D-07. 1 2 0.00093737 0.00000054 0.00000285 0.00000282 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.63940 2.77371 2.66985 1.88041 2.37897 2.69126 2.69997 2.76422 2.68666 2.68165 2.65758 2.06993 2.64885 2.07203 2.06724 2.06701 2.59185 2.07951 2.77669 2.06720 2.09147 2.09144 2.07756 2.05900 1.89152 2.05393 2.15430 2.07495 2.17471 2.01412 2.09435 2.12090 2.09104 2.07125 2.12175 2.07825 2.08318 2.08669 2.11136 2.08514 2.08874 2.07098 2.12346 2.22609 2.03144 2.02565 2.10198 2.15189 2.02931 1.94087 1.94076 1.83227 1.91732 1.91539 1.91555 2.11687 1.93491 2.23141 -0.00412 3.13799 1.07624 -1.06640 -3.13674 0.00026 3.14151 0.00060 -3.14051 -3.14127 0.00080 -0.00070 3.14137 3.14116 0.00005 0.00230 -3.13883 -3.13958 0.00248 3.14146 -0.00092 -0.00067 3.14013 -3.14151 -0.00009 0.00058 -3.14119 0.00007 -3.14075 3.14118 0.00037 0.00012 -3.14129 3.14123 -0.00018 -3.14133 0.00051 -0.00020 -3.14155 3.14141 -0.00056 -0.00041 3.14081 0.00003 -0.00011 -0.00019 -0.00001 0.00020 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00004 -0.00006 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00010 -0.00021 -0.00020 -0.00002 -0.00006 0.00002 -0.00003 0.00012 0.00005 0.00000 0.00006 0.00002 0.00006 0.00002 0.00004 0.00002 -0.00006 0.00003 0.00020 0.00003 0.00004 0.00004 0.00004 0.00002 0.00025 0.00000 -0.00005 0.00005 -0.00002 0.00008 -0.00005 -0.00001 0.00004 -0.00003 0.00001 0.00009 -0.00010 0.00003 0.00002 -0.00005 0.00003 0.00009 -0.00012 -0.00011 -0.00001 0.00013 -0.00002 0.00001 0.00001 0.00007 0.00007 0.00012 -0.00010 -0.00007 -0.00008 0.00017 -0.00009 -0.00013 0.00006 0.00004 -0.00021 -0.00019 -0.00019 -0.00024 0.00027 -0.00013 -0.00026 -0.00017 -0.00030 0.00013 0.00014 0.00016 0.00018 -0.00023 -0.00021 -0.00027 -0.00025 0.00012 0.00022 0.00014 0.00024 -0.00012 -0.00012 -0.00014 -0.00014 0.00000 -0.00010 0.00013 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00015 -0.00007 -0.00016 -0.00033 0.00023 -0.00025 0.00031 0.00010 -0.00024 -0.00029 -0.00001 0.00022 0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00014 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00006 -0.00016 -0.00002 0.00007 0.00007 -0.00003 0.00011 -0.00027 -0.00005 0.00008 -0.00003 -0.00003 0.00000 0.00004 0.00007 -0.00016 0.00009 0.00002 -0.00001 0.00000 -0.00004 -0.00020 0.00025 -0.00003 -0.00001 0.00004 -0.00007 0.00010 -0.00003 -0.00008 0.00012 -0.00004 0.00009 0.00007 0.00020 -0.00043 0.00005 0.00004 0.00003 0.00013 -0.00016 0.00061 0.00028 -0.00128 -0.00085 -0.00106 0.00015 -0.00005 -0.00039 -0.00038 -0.00021 -0.00020 0.00050 0.00021 0.00032 0.00004 -0.00070 -0.00132 -0.00052 -0.00114 -0.00002 0.00010 0.00031 0.00044 0.00009 0.00005 -0.00022 -0.00026 0.00000 -0.00013 -0.00001 -0.00014 -0.00020 -0.00015 0.00009 0.00014 -0.00032 -0.00013 0.00030 0.00049 0.00025 0.00003 0.00007 -0.00015 0.00000 -0.00044 -0.00049 -0.00003 0.00016 0.00008 -0.00005 0.00011 0.00005 0.00001 -0.00008 0.00001 0.00004 0.00003 0.00003 0.00000 -0.00004 -0.00003 0.00004 0.00001 0.00011 0.00011 0.00001 0.00013 -0.00002 -0.00006 0.00003 0.00003 -0.00006 0.00007 -0.00002 0.00006 -0.00012 0.00005 0.00003 0.00007 -0.00010 -0.00002 -0.00018 0.00020 0.00000 0.00008 -0.00008 -0.00018 0.00008 0.00009 -0.00010 0.00013 -0.00004 0.00017 0.00014 0.00032 -0.00053 -0.00002 -0.00004 0.00022 0.00005 -0.00027 0.00066 0.00032 -0.00149 -0.00104 -0.00125 -0.00009 0.00023 -0.00052 -0.00064 -0.00038 -0.00050 0.00062 0.00035 0.00049 0.00022 -0.00093 -0.00153 -0.00078 -0.00139 0.00009 0.00032 0.00045 0.00068 -0.00003 -0.00007 -0.00035 -0.00040 -0.00001 -0.00023 0.00011 -0.00011 -0.00019 -0.00015 0.00007 0.00012 -0.00038 -0.00028 0.00022 0.00032 -0.00009 0.00026 -0.00018 0.00016 2.63940 2.77327 2.66937 1.88038 2.37913 2.69134 2.69992 2.76433 2.68670 2.68165 2.65750 2.06994 2.64889 2.07206 2.06727 2.06701 2.59181 2.07947 2.77672 2.06721 2.09158 2.09155 2.07757 2.05913 1.89151 2.05388 2.15433 2.07497 2.17466 2.01420 2.09433 2.12096 2.09092 2.07130 2.12178 2.07833 2.08308 2.08668 2.11117 2.08534 2.08874 2.07106 2.12338 2.22591 2.03153 2.02575 2.10189 2.15202 2.02927 1.94104 1.94090 1.83259 1.91679 1.91536 1.91551 2.11709 1.93496 2.23113 -0.00345 3.13831 1.07475 -1.06744 -3.13799 0.00017 -3.14145 0.00008 -3.14115 3.14153 0.00030 -0.00008 -3.14146 -3.14153 0.00027 0.00137 -3.14036 -3.14036 0.00109 3.14156 -0.00060 -0.00022 3.14082 -3.14153 -0.00016 0.00022 -3.14159 0.00007 -3.14098 3.14130 0.00026 -0.00008 -3.14144 3.14131 -0.00006 3.14147 0.00023 0.00002 -3.14122 3.14133 -0.00030 -0.00059 3.14097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000034 0.004195 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.334178e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 5 12 13 23 13 6 7 10 8 9 8 14 9 15 16 17 11 18 13 19 20 21 22 1.3967 1.4678 1.4128 0.9951 1.2589 1.4242 1.4288 1.4628 1.4217 1.4191 1.4063 1.0954 1.4017 1.0965 1.0939 1.0938 1.3715 1.1004 1.4694 1.0939 1.1068 1.1067 1.0994 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 13 6 6 7 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 4 4 11 10 10 13 1 1 1 20 20 21 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 12 23 7 10 10 8 9 9 8 14 14 9 15 15 6 16 16 7 17 17 11 18 18 13 19 19 20 21 22 21 22 22 3 11 11 117.972 108.3763 117.6818 123.4325 118.8857 124.602 115.4008 119.9973 121.5187 119.8076 118.6737 121.5676 119.075 119.3574 119.5586 120.9718 119.4696 119.6761 118.6585 121.6654 127.5455 116.3932 116.0613 120.4347 123.2943 116.271 111.2039 111.1973 104.9811 109.8542 109.7435 109.753 121.2877 110.8622 127.8501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 12 12 5 5 5 23 23 7 7 10 10 6 6 10 10 6 6 7 7 1 1 9 9 1 1 8 8 4 4 14 14 4 4 15 15 4 4 18 18 10 10 19 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 5 5 12 12 12 13 13 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 8 9 20 21 22 3 11 8 14 8 14 9 15 9 15 11 18 11 18 6 16 6 16 7 17 7 17 5 16 5 16 5 17 5 17 13 19 13 19 2 3 2 -0.236 179.7938 61.664 -61.1003 -179.7221 0.0151 -180.005 0.0345 -179.9378 180.0182 0.046 -0.0401 -180.0126 -180.0246 0.0029 0.1319 -179.8415 -179.8846 0.142 179.9925 -0.0525 -0.0385 179.9164 -179.9952 -0.0052 0.0331 -179.9769 0.0041 -179.9515 179.9766 0.021 0.0069 -179.9828 179.9793 -0.0103 180.0152 0.0292 -0.0113 -179.9973 179.9898 -0.032 -0.0233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,6,7,10,8,9,11,4,5,13,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s3s11;s6;s7;s8;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.690696 0.000000 8.489356 2.281296 0.000000 4.150844 4.792670 4.338834 0.000000 1.360946 7.382239 7.128477 2.789899 0.000000 3.658413 5.085551 5.196235 1.395101 2.415878 0.000000 3.658449 5.986932 5.162163 1.394930 2.416100 2.416104 0.000000 2.386805 6.451736 6.556968 2.416182 1.394873 1.394750 2.789882 0.000000 2.386598 7.183710 6.530037 2.415998 1.394909 2.789633 1.394850 2.415989 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13221 0.85946 0.94047 0.87987 1.05648 1.11319 1.30223 0.22398 0.25637 0.46467 1.13229 0.85942 0.95229 0.86925 1.04651 1.16895 1.26319 0.23555 0.37604 0.50904 1.13246 0.85924 0.97290 0.83320 1.26135 1.10524 1.04120 0.39478 0.26509 0.36863 1.17427 0.81393 0.75814 0.37148 0.92028 0.92688 0.80157 -0.13523 -0.33878 0.19963 1.17440 0.81398 0.78117 0.25657 0.77880 0.97505 0.81361 -0.01203 -0.11361 0.18325 1.17435 0.81391 0.75156 0.56705 0.93430 0.93929 0.75664 0.12626 0.11950 0.22498 1.17436 0.81402 0.75421 0.54084 0.92911 0.94293 0.75687 0.09428 0.14341 0.23609 1.17426 0.81404 0.74709 0.52069 0.93261 0.93072 0.80108 0.04798 0.14108 0.28278 1.17430 0.81409 0.74832 0.53500 0.93496 0.92406 0.79260 0.07295 0.12322 0.24218 1.17443 0.81389 0.76375 0.53007 0.93044 0.95723 0.71721 0.03179 0.14022 0.21065 1.17432 0.81407 0.75196 0.53039 0.88909 0.94502 0.80651 0.06125 0.11788 0.25247 1.17427 0.81430 0.74882 0.68094 0.94324 0.75306 0.97273 0.21903 0.07855 0.18063 1.17453 0.81396 0.80612 0.18898 0.92413 0.81797 0.74840 0.14602 0.07556 0.16036 0.52074 0.23906 0.51850 0.23192 0.51983 0.22622 0.51484 0.22881 0.51592 0.21899 0.51679 0.23019 0.51630 0.25729 0.51634 0.25709 0.51592 0.23019 0.47987 0.14410 2.9014 2.7724 -0.1119 4.0146 -68.2255 -69.5809 -78.8985 0.3328 2.4923 1.4906 4.0094 2.6541 -6.6635 0.3328 2.4923 1.4906 -10.4317 -16.1188 0.3538 22.9034 86.0211 -8.2332 -5.7647 -1.4558 -0.4244 -1.4808 -3540.9500 -506.8975 -99.0992 -132.8567 78.4341 -15.1794 5.2744 -3.0353 -2.3440 -783.8515 -733.2770 -112.2641 16.0486 -4.8539 -1.0742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,6,7,10,8,9,11,4,5,13,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s3s11;s6;s7;s8;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.993048 0.000000 8.637078 2.329867 0.000000 4.245991 4.916022 4.403631 0.000000 1.396708 7.615728 7.250183 2.852289 0.000000 3.753805 5.292655 5.361402 1.424155 2.443711 0.000000 3.674775 6.139753 5.202458 1.428762 2.438882 2.441338 0.000000 2.495466 6.686512 6.720787 2.469829 1.421718 1.406332 2.823878 0.000000 2.380106 7.376742 6.589831 2.470426 1.419065 2.824960 1.401710 2.460157 0.000000 5.706264 3.657609 2.942627 1.462763 4.314225 2.542320 2.490017 3.827165 3.789205 0.000000 6.677838 2.373537 2.452320 2.542833 5.287637 3.084873 3.794872 4.489090 5.004213 1.371548 0.000000 1.467785 9.576229 9.539564 5.158709 2.455262 4.300655 4.892708 2.895261 3.728803 6.603324 7.377231 0.000000 8.081392 1.412826 1.258897 3.864237 6.685286 4.550081 4.942161 5.951502 6.255019 2.466148 1.469360 8.833311 0.000000 4.645623 4.710803 5.244077 2.186072 3.429871 1.095359 3.440739 2.157742 3.920248 2.787696 2.805836 4.945851 4.239942 0.000000 4.541310 6.267616 4.933914 2.183162 3.430635 3.436151 1.096471 3.920349 2.161949 2.687620 4.058734 5.854295 4.945994 4.350867 0.000000 2.785880 7.179622 7.505740 3.453161 2.195155 2.165217 3.917754 1.093935 3.457466 4.705112 5.154025 2.590593 6.620680 2.470097 5.014221 0.000000 2.560617 8.315852 7.326949 3.469115 2.167718 3.918519 2.184252 3.441942 1.093813 4.673372 5.957472 4.025891 7.125454 5.013698 2.513588 4.351083 0.000000 6.227527 3.992705 2.578449 2.186710 4.879582 3.495159 2.655403 4.656443 4.055812 1.100427 2.101962 7.281424 2.614176 3.869063 2.381769 5.618879 4.750174 0.000000 6.628598 2.480001 3.366245 2.873934 5.286758 2.879290 4.276016 4.244241 5.296747 2.173708 1.093914 7.118843 2.185990 2.231473 4.763939 4.699633 6.332586 3.106525 0.000000 2.134109 9.388957 9.502715 5.215838 2.782907 4.231128 5.128255 2.886127 4.101941 6.610201 7.273297 1.106758 8.730738 4.743444 6.129531 2.389344 4.525817 7.358264 6.929537 0.000000 2.134014 9.380606 9.494920 5.209110 2.778845 4.225078 5.122245 2.881360 4.097243 6.602904 7.265317 1.106741 8.722705 4.737831 6.123403 2.387157 4.522173 7.351508 6.921190 1.811576 0.000000 2.048742 10.652118 10.534670 6.134029 3.326215 5.364656 5.708560 3.965620 4.428304 7.592182 8.426395 1.099399 9.873455 6.041391 6.589902 3.684825 4.483354 8.205368 8.203145 1.804346 1.804437 0.000000 9.901523 0.995068 2.383946 5.754561 8.514701 6.236499 6.898082 7.637648 8.187129 4.410833 3.229818 10.531750 1.967904 5.694744 6.907980 8.160816 9.082331 4.553251 3.463497 10.355272 10.346909 11.601062 0.000000 2.8872474 0.2724073 0.2493282 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4305 LenP2D= 14770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.44D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.696581136929 -611.699948571244 -0.003367434314 -611.845615748509 -0.145667177266 -611.418975585921 0.426640162588 -611.897499752435 -0.478524166514 -611.935171955600 -0.037672203164 -611.936930906373 -0.001758950774 -611.936985704560 -0.000054798187 -611.936991767084 -0.000006062524 -611.937096916475 -0.000105149391 -611.937096772779 0.000000143696 -611.937097097461 -0.000000324682 -611.937097131604 -0.000000034143 -611.937097140497 -0.000000008893 -611.937097141158 -0.000000000661 -611.937097141197 -0.000000000040 -611.937097141209 -0.000000000011 -611.937097141 17 6.099439035554e+02 -2.853183049770e+03 9.197023335195e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14151680e+00 1.09074307e+00 -4.40232866e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022918730 -0.024094312 -0.003685188 -0.016338297 0.034828602 -0.008231527 -0.030018277 -0.048171194 0.011593634 -0.027559877 0.004537171 0.001651252 -0.003789812 0.010127070 0.000711977 0.013749297 0.010503792 -0.000228143 0.012539467 -0.009921412 0.001074094 -0.018722951 0.017434641 0.002647059 0.002636562 -0.018534769 -0.002838981 0.007886133 -0.007989394 -0.000147591 -0.011072336 -0.000747045 0.001397792 0.019487777 0.008957932 0.000096228 0.050068287 0.019044971 -0.004034168 -0.006373768 0.002015783 0.001053355 -0.003928811 -0.004146255 -0.000197502 0.006301190 0.002607600 0.000376824 0.005487502 -0.002506411 -0.000658156 -0.007303421 -0.005905043 -0.000406032 0.001009599 0.005832010 -0.001951375 -0.004712825 0.005949910 0.004824670 -0.004998111 0.006845930 -0.002789483 0.004349473 -0.004603012 -0.000784779 -0.011615528 -0.002066564 0.000526039 0.050068287 0.013580973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -611.952991863210 -611.953083273765 -0.000091410555 -611.953081245375 0.000002028390 -611.953084038390 -0.000002793015 -611.953119128779 -0.000035090389 -611.953118910124 0.000000218655 -611.953119263364 -0.000000353239 -611.953119278891 -0.000000015528 -611.953119297402 -0.000000018511 -611.953119297737 -0.000000000335 -611.953119297758 -0.000000000020 -611.953119297765 -0.000000000007 -611.953119298 12 6.090341062928e+02 -2.823375167466e+03 9.053558653737e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810398 -18.798374 -18.751251 -10.025534 -9.983388 -9.964385 -9.927995 -9.927401 -9.925445 -9.924073 -9.922640 -9.917398 -9.915129 -1.000103 -0.986195 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1.032665 1.033279 1.070206 1.076086 1.125882 1.173959 1.184412 1.242735 1.309177 1.320638 1.413866 1.457132 1.568034 1.718955 1.769241 22.244180 22.421466 22.495209 22.498575 22.557178 22.571827 22.640800 22.712205 22.731871 22.770206 41.464246 41.538485 41.548491 29.116364 29.116425 29.117535 15.957751 15.957090 15.958253 15.954725 15.954312 15.954473 15.954272 15.954824 15.954230 15.954097 2.503327 2.545570 2.846375 1.531663 1.623810 1.617983 1.682187 1.661123 1.746897 1.462671 1.683545 1.407209 1.616913 1.344923 1.413824 1.173300 1.568900 1.402653 2.017494 1.383533 1.419787 1.524696 1.044911 1.516700 1.705067 1.955773 1.692807 1.368053 1.996951 2.180304 1.733502 1.162369 2.435438 1.642441 1.694032 1.398636 1.875282 1.919540 1.904377 1.566969 1.262314 1.218436 1.730536 1.251172 1.388382 1.391150 1.712053 1.410458 1.189317 2.413570 1.349487 1.533669 1.668779 1.286506 1.104056 1.397160 1.566963 1.288371 1.411595 1.494671 2.049858 1.269120 1.372123 1.982282 1.350485 1.756433 1.403211 1.623671 1.493539 1.930004 1.518990 2.006145 1.975765 1.941065 1.450705 1.989361 2.228136 1.556712 1.978862 1.493710 2.073379 2.003502 2.759430 1.501200 2.299238 2.561003 2.603247 2.771222 2.511913 3.016791 2.151839 2.678015 2.144618 2.541389 2.447688 2.786841 2.771514 2.382208 2.648668 2.573813 2.776526 2.879809 2.951754 2.822536 2.886095 2.902168 2.857490 2.834023 2.689686 3.012298 2.533712 2.692610 2.890616 2.929582 2.611880 2.869901 2.714326 2.732144 2.755186 2.816568 2.968227 4.852658 5.172380 5.345286 57.410834 57.405218 57.405551 57.391283 57.406294 57.397584 57.394677 57.399379 57.395797 57.380293 105.854867 105.841943 105.841938 6.090341062928D+02 PT856.900S 2017-04-21T01:51:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.228923 -0.412539 -0.234096 0.507834 0.348809 -0.407847 -0.386117 -0.392339 -0.361668 -0.269682 -0.342958 -0.565564 0.143973 0.240202 0.249583 0.253956 0.256348 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0.91693 0.92395 0.96627 0.97309 1.00416 1.01242 1.03266 1.03328 1.07021 1.07609 1.12588 1.17396 1.18441 1.24273 1.30918 1.32064 1.41387 1.45713 1.56803 1.71896 1.76924 22.24418 22.42147 22.49521 22.49858 22.55718 22.57183 22.64080 22.71221 22.73187 22.77021 41.46425 41.53849 41.54849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81040 -18.79837 -18.75125 -10.02553 -9.98339 -9.96439 -9.92799 -9.92740 -9.92544 -9.92407 -9.92264 -9.91740 -9.91513 -1.00010 -0.98619 -0.91972 -0.79573 -0.73841 -0.69812 -0.69255 -0.65203 -0.60196 -0.57138 -0.54655 -0.50594 -0.48992 -0.46821 -0.43691 -0.42750 -0.42466 -0.41007 -0.40265 -0.39447 -0.38423 -0.38340 -0.35606 -0.35211 -0.34465 -0.32658 -0.31914 -0.31035 -0.29350 -0.26536 -0.25280 -0.24398 -0.22345 -0.19939 -0.10010 -0.05276 -0.02114 0.02947 0.03670 0.05057 0.07794 0.08060 0.10018 0.10433 0.11749 0.13228 0.14751 0.14829 0.15642 0.16144 0.16902 0.18057 0.19254 0.21030 0.21850 0.22866 0.24394 0.25631 0.26751 0.27862 0.28111 0.28476 0.29130 0.30327 0.30914 0.32270 0.32982 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-0.08534 -0.02279 0.04145 -0.03356 0.01041 0.00734 -0.03137 0.04534 0.02542 0.02974 -0.02320 -0.00962 -0.00024 0.00010 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13233 0.85935 0.94659 0.90004 1.01436 1.11270 1.30113 0.21917 0.29462 0.47514 1.13238 0.85936 0.95452 0.89447 1.01380 1.15530 1.26911 0.23364 0.39701 0.52721 1.13253 0.85918 0.97581 0.85237 1.25558 1.08288 1.03634 0.41491 0.26503 0.38715 1.17433 0.81399 0.75550 0.41182 0.90784 0.91272 0.79453 -0.12649 -0.36002 0.21574 1.17449 0.81401 0.77966 0.31719 0.76167 0.96387 0.79490 -0.02703 -0.09973 0.19748 1.17439 0.81396 0.75127 0.58148 0.92387 0.93578 0.74642 0.10572 0.11070 0.23005 1.17442 0.81402 0.75531 0.55439 0.92533 0.93454 0.74219 0.09620 0.12852 0.24461 1.17431 0.81409 0.74620 0.53372 0.91883 0.92103 0.79810 0.03683 0.12739 0.28271 1.17434 0.81409 0.74876 0.55628 0.93052 0.91734 0.78260 0.07246 0.11971 0.24316 1.17446 0.81392 0.76301 0.54779 0.92197 0.96178 0.70118 0.01411 0.14826 0.21914 1.17433 0.81410 0.74981 0.53093 0.88341 0.94834 0.79918 0.04583 0.11252 0.26018 1.17435 0.81432 0.74888 0.68982 0.90681 0.76145 0.96690 0.19491 0.09432 0.18551 1.17466 0.81394 0.80592 0.23980 0.90096 0.80479 0.73036 0.13264 0.06688 0.17826 0.51653 0.25276 0.51471 0.24512 0.51512 0.24114 0.51084 0.23302 0.51021 0.22742 0.51224 0.24167 0.51139 0.26291 0.51139 0.26291 0.51245 0.23731 0.47489 0.15012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.255433 -0.436806 -0.261788 0.500030 0.323487 -0.373621 -0.369518 -0.353219 -0.359257 -0.265627 -0.318629 -0.537257 0.151801 0.230710 0.240170 0.243743 0.256140 0.262366 0.246093 0.225692 0.225697 0.250238 0.374990 0.00000 1.57740541e+00 1.04974132e+00 4.74163224e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0094 2.6682 0.1205 4.8175 -68.3306 -71.0063 -79.6285 2.0739 0.1033 0.3073 4.6579 1.9822 -6.6400 2.0739 0.1033 0.3073 28.0525 -16.1958 1.6186 31.9221 78.1461 3.4301 -4.5805 -2.3232 0.4390 1.8890 -3694.6264 -505.0136 -89.6259 -85.0101 -14.0855 -28.6446 -5.9896 -17.7348 -8.7298 -877.0634 -782.2634 -111.5820 -4.5623 -6.7524 -5.5267 0 -611.9531193 4.228E-9 6.792E-5 3.4630115,1.4736853,-4.9366969,1.5418741,0.0768351,0.2284899 C01 [X(C10H10O3)] 1.5774054 1.0497413 0.0474163 @ 0.000069365 0.000126840 -0.000036800 0.000108430 -0.000129399 0.000005589 -0.000047317 -0.000199282 0.000006829 -0.000026226 -0.000002815 0.000002784 -0.000028094 -0.000008833 0.000043001 0.000102579 0.000009915 -0.000009558 -0.000002659 0.000025321 -0.000018808 -0.000088174 0.000028490 0.000001738 0.000003101 -0.000016896 0.000004012 -0.000032675 -0.000057554 0.000047625 0.000002227 -0.000016323 0.000014680 -0.000008550 -0.000227058 0.000011132 -0.000039381 0.000360743 -0.000026775 -0.000017695 -0.000006140 -0.000004311 0.000001420 -0.000011873 -0.000001568 0.000035078 -0.000003654 -0.000009553 -0.000000083 0.000001038 -0.000002937 0.000000010 0.000010994 -0.000023433 -0.000010979 0.000005705 -0.000007525 -0.000022985 0.000055816 -0.000002824 -0.000013281 0.000048948 -0.000001589 0.000003833 0.000025273 0.000007192 0.000012056 -0.000019255 0.000001098 168.10519999999997 AuxInfo=1/0/N:12,6,7,10,8,9,11,4,5,13,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s3s11;s6;s7;s8;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000013245 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,6,7,10,8,9,11,4,5,13,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s3s11;s6;s7;s8;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2050.inp" -scrdir="/scratch/" chk=000013245-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 000013245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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| 0.000363 0.000069 0.012683 0.003185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.069888e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 697.0321192223 150 352 150 47 47 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,6,7,10,8,9,11,4,5,13,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s3s11;s6;s7;s8;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.993047 0.000000 8.637077 2.329867 0.000000 4.245990 4.916022 4.403630 0.000000 1.396707 7.615728 7.250183 2.852290 0.000000 3.753804 5.292655 5.361402 1.424155 2.443710 0.000000 3.674775 6.139752 5.202458 1.428762 2.438883 2.441338 0.000000 2.495465 6.686512 6.720787 2.469829 1.421717 1.406332 2.823878 0.000000 2.380106 7.376741 6.589830 2.470426 1.419066 2.824959 1.401710 2.460156 0.000000 5.706263 3.657609 2.942626 1.462762 4.314226 2.542320 2.490016 3.827165 3.789204 0.000000 6.677838 2.373537 2.452320 2.542833 5.287637 3.084873 3.794872 4.489090 5.004213 1.371549 0.000000 1.467785 9.576229 9.539564 5.158709 2.455261 4.300655 4.892708 2.895261 3.728803 6.603324 7.377231 0.000000 8.081392 1.412826 1.258897 3.864237 6.685286 4.550081 4.942161 5.951503 6.255018 2.466148 1.469360 8.833311 0.000000 4.645622 4.710803 5.244076 2.186071 3.429871 1.095360 3.440739 2.157743 3.920248 2.787696 2.805835 4.945852 4.239941 0.000000 4.541310 6.267616 4.933914 2.183162 3.430636 3.436150 1.096471 3.920349 2.161949 2.687620 4.058734 5.854295 4.945994 4.350867 0.000000 2.785879 7.179622 7.505739 3.453162 2.195155 2.165218 3.917754 1.093936 3.457466 4.705112 5.154025 2.590593 6.620680 2.470098 5.014222 0.000000 2.560617 8.315852 7.326949 3.469116 2.167719 3.918519 2.184252 3.441942 1.093814 4.673372 5.957472 4.025892 7.125454 5.013698 2.513588 4.351084 0.000000 6.227527 3.992704 2.578449 2.186710 4.879583 3.495159 2.655403 4.656443 4.055812 1.100427 2.101962 7.281424 2.614176 3.869063 2.381769 5.618879 4.750175 0.000000 6.628598 2.480001 3.366245 2.873934 5.286758 2.879290 4.276016 4.244241 5.296746 2.173708 1.093915 7.118843 2.185990 2.231473 4.763939 4.699633 6.332587 3.106525 0.000000 2.134108 9.388957 9.502714 5.215838 2.782906 4.231128 5.128255 2.886127 4.101941 6.610200 7.273296 1.106758 8.730738 4.743444 6.129531 2.389344 4.525817 7.358264 6.929537 0.000000 2.134013 9.380606 9.494920 5.209110 2.778844 4.225078 5.122245 2.881360 4.097242 6.602904 7.265317 1.106741 8.722705 4.737832 6.123403 2.387157 4.522173 7.351508 6.921190 1.811576 0.000000 2.048742 10.652118 10.534670 6.134030 3.326215 5.364656 5.708560 3.965620 4.428305 7.592182 8.426395 1.099399 9.873455 6.041391 6.589902 3.684825 4.483354 8.205369 8.203146 1.804347 1.804437 0.000000 9.901522 0.995068 2.383946 5.754561 8.514701 6.236499 6.898082 7.637648 8.187128 4.410833 3.229818 10.531750 1.967905 5.694743 6.907980 8.160816 9.082332 4.553251 3.463497 10.355272 10.346909 11.601062 0.000000 C10H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,6,7,10,8,9,11,4,5,13,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s3s11;s6;s7;s8;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.8872481 0.2724073 0.2493282 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= 4851 NPrTT= 25056 LenC2= 4305 LenP2D= 14770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.44D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.723770233524 -611.794874144041 -0.071103910518 -611.829666576037 -0.034792431995 -611.503900201703 0.325766374333 -611.928083663751 -0.424183462047 -611.949767711401 -0.021684047650 -611.952923171011 -0.003155459610 -611.953087805743 -0.000164634732 -611.953094588821 -0.000006783079 -611.953112183797 -0.000017594975 -611.953112036090 0.000000147707 -611.953112315668 -0.000000279578 -611.953112326077 -0.000000010410 -611.953112346099 -0.000000020022 -611.953112346998 -0.000000000899 -611.953112347089 -0.000000000091 -611.953112347110 -0.000000000021 -611.953112347 17 6.090341245635e+02 -2.823375295025e+03 9.053559388924e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861800. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 9.91D+02 2.89D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 2.52D+02 4.06D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 1.43D+00 1.60D-01. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 9.65D-04 5.61D-03. 49 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 1.31D-07 4.03D-05. 10 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 1.31D-11 4.00D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.34D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 337 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.110 3.442 115.580 -0.013 0.028 52.273 519.438 22.635 251.702 -0.060 0.067 75.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT777.300S 2017-04-21T01:55:02.000+02:00 -18.81040 -18.79837 -18.75125 -10.02553 -9.98339 -9.96439 -9.92799 -9.92740 -9.92544 -9.92407 -9.92264 -9.91740 -9.91513 -1.00010 -0.98620 -0.91972 -0.79573 -0.73841 -0.69812 -0.69255 -0.65203 -0.60196 -0.57138 -0.54655 -0.50594 -0.48992 -0.46821 -0.43691 -0.42750 -0.42466 -0.41007 -0.40265 -0.39447 -0.38423 -0.38340 -0.35606 -0.35211 -0.34465 -0.32658 -0.31914 -0.31035 -0.29350 -0.26536 -0.25280 -0.24398 -0.22345 -0.19939 -0.10010 -0.05275 -0.02114 0.02947 0.03670 0.05057 0.07794 0.08060 0.10018 0.10433 0.11749 0.13228 0.14752 0.14829 0.15642 0.16144 0.16903 0.18057 0.19254 0.21031 0.21850 0.22866 0.24394 0.25632 0.26752 0.27862 0.28111 0.28476 0.29130 0.30327 0.30914 0.32270 0.32982 0.33609 0.35266 0.36167 0.36404 0.38067 0.38731 0.40014 0.40156 0.40654 0.42349 0.43415 0.44116 0.44206 0.44767 0.46362 0.48688 0.49002 0.54223 0.55457 0.57787 0.60039 0.60645 0.62606 0.65273 0.65570 0.68785 0.72686 0.73398 0.76002 0.76790 0.77685 0.78122 0.81498 0.82612 0.85407 0.89655 0.91693 0.92395 0.96627 0.97310 1.00417 1.01243 1.03265 1.03328 1.07021 1.07609 1.12588 1.17396 1.18442 1.24273 1.30919 1.32064 1.41386 1.45713 1.56803 1.71896 1.76924 22.24418 22.42147 22.49521 22.49857 22.55718 22.57183 22.64080 22.71221 22.73187 22.77021 41.46425 41.53848 41.54849 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.255434 -0.436806 -0.261785 0.499992 0.323494 -0.373613 -0.369518 -0.353182 -0.359258 -0.265626 -0.318632 -0.537271 0.151800 0.230718 0.240168 0.243726 0.256140 0.262369 0.246093 0.225694 0.225701 0.250238 0.374992 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.255434 -0.061814 -0.261785 0.499992 0.323494 -0.142895 -0.129350 -0.109457 -0.103119 -0.003257 -0.072539 0.164363 0.151800 0.00000 1.59555019e+00 -1.02305195e+00 1.53724234e-03 2.62110144e+02 3.44203026e+00 1.15580284e+02 -1.29522607e-02 2.78808464e-02 5.22726274e+01 -5.2998 -2.4011 -2.0705 -0.0008 -0.0006 -0.0003 45.4891 53.7944 80.0871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.4653 53.7500 80.0849 110.8072 152.4837 187.6722 200.5806 241.0995 253.2925 295.9444 372.6890 415.4726 443.8199 505.0505 510.2120 517.0599 583.1499 594.2349 632.8400 684.6522 741.4251 743.2423 812.7896 835.0400 835.7994 883.3270 940.2055 948.1475 966.7866 982.0060 999.1581 1013.2595 1049.9088 1112.2180 1113.2646 1156.4167 1177.5931 1216.6332 1236.8246 1246.4134 1298.3866 1318.4308 1339.2282 1382.4420 1432.6030 1439.0300 1469.2070 1470.3067 1504.3457 1569.0026 1610.3239 1635.1306 1647.1543 2967.4708 3058.9062 3098.5521 3131.8191 3132.5815 3141.0663 3163.3022 3166.1751 3172.6423 3527.3941 5.1588 5.7939 5.6752 3.8129 3.3468 5.2723 1.7426 1.5510 5.3066 5.0800 3.5607 2.8859 4.7002 5.7586 2.2579 4.0407 1.2522 5.2122 6.9478 3.5598 3.9287 5.3207 1.3103 5.7110 1.6109 1.8622 5.1215 1.3831 1.3477 8.6867 2.6236 1.2125 2.1415 1.2585 1.3771 1.3405 1.2485 1.4434 1.7179 2.9532 1.5695 1.4148 2.4855 3.7402 3.1224 1.2805 1.0497 1.0745 2.5515 6.7324 6.5670 7.4646 5.6880 1.0327 1.1044 1.0899 1.0997 1.0900 1.0878 1.0920 1.0947 1.0957 1.0640 0.0063 0.0099 0.0214 0.0276 0.0458 0.1094 0.0413 0.0531 0.2006 0.2621 0.2914 0.2935 0.5455 0.8654 0.3463 0.6365 0.2509 1.0844 1.6394 0.9832 1.2724 1.7317 0.5100 2.3463 0.6630 0.8561 2.6674 0.7326 0.7422 4.9355 1.5432 0.7335 1.3908 0.9172 1.0055 1.0562 1.0201 1.2588 1.5483 2.7032 1.5589 1.4489 2.6264 4.2116 3.7757 1.5623 1.3351 1.3686 3.4020 9.7649 10.0334 11.7587 9.0924 5.3579 6.0885 6.1652 6.3549 6.3019 6.3236 6.4383 6.4658 6.4982 7.8001 0.1388 0.0205 0.0042 4.1321 5.4213 3.7734 0.2008 0.6906 0.9656 2.0959 0.1020 0.0515 14.9674 21.2081 3.5903 67.7616 157.9273 4.3074 0.1436 28.4454 0.7263 0.5463 10.6129 20.4712 85.5447 3.0499 11.4024 1.5438 2.6716 53.9328 2.5933 42.8865 661.7775 0.1899 9.6748 0.6544 148.4422 12.2380 0.8113 249.4973 1.5715 6.1850 37.5608 92.9991 2.9710 11.3169 15.3388 74.1055 117.6001 3.9393 759.2867 108.1480 121.8497 72.6964 43.7569 2.1449 25.3316 8.0492 5.6201 2.6095 19.4291 5.9023 54.5860 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.32 0.00 0.00 -0.19 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 0.15 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.44 0.00 0.00 0.17 0.00 0.00 -0.32 0.00 0.00 0.31 0.00 0.00 -0.20 0.00 0.00 0.16 0.09 0.12 -0.07 -0.10 -0.12 -0.07 0.00 0.00 0.19 0.00 0.00 0.32 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.37 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 0.30 0.00 0.00 0.09 0.00 0.00 -0.21 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.26 0.15 -0.06 0.30 -0.16 0.06 0.30 0.00 0.00 0.47 0.00 0.00 0.11 0.01 0.13 0.00 -0.22 0.19 0.00 0.16 0.14 0.00 0.00 -0.19 0.00 0.01 0.01 0.00 0.08 -0.14 0.00 -0.08 -0.13 0.00 0.09 -0.05 0.00 -0.08 -0.04 0.00 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