Gaussian 09 GINC-KIMIK2070 CBGUSER 000232848 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1812999999999 0 1 AuxInfo=1/0/N:17,15,14,12,11,13,16,10,9,18,7,6,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s6s9;s5;s7s11;s5;s6;s7;s8s13;s14s15;s1s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15164.inp" -scrdir="/scratch/" chk=000232848.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 000232848 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 16 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 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 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 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 18 18 3 4 5 6 7 8 9 11 13 10 14 12 15 16 18 10 19 20 12 21 22 16 23 17 24 17 25 26 27 28 1.2136 1.4449 1.4244 1.4234 1.422 1.4231 1.4103 1.4538 1.4535 1.4052 1.4519 1.4044 1.453 1.4039 1.4048 1.4867 1.3549 1.092 1.0912 1.3546 1.0903 1.0908 1.3917 1.0891 1.3963 1.0895 1.397 1.0896 1.0964 1.0899 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 4 2 2 6 2 2 8 2 2 11 3 3 10 3 3 12 4 4 16 4 4 10 6 6 9 5 5 12 7 7 11 5 5 16 6 6 17 7 7 17 8 8 13 14 14 15 1 1 8 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 5 6 7 7 8 9 9 11 13 13 10 14 14 12 15 15 16 18 18 10 19 19 9 20 20 12 21 21 11 22 22 16 23 23 17 24 24 17 25 25 13 26 26 15 27 27 8 28 28 120.1476 119.6288 120.2236 120.1243 120.1664 119.7093 118.956 118.1979 122.8462 118.9374 119.4928 121.5699 118.4943 119.5203 121.9854 118.7056 119.4206 121.8737 120.0525 121.86 118.0874 121.665 117.6482 120.6868 121.371 117.4975 121.1315 121.2944 117.409 121.2966 121.2675 117.4895 121.243 120.0723 119.9693 119.9584 120.3003 119.8644 119.8353 120.3826 119.8452 119.7722 121.2028 118.4124 120.3847 120.6668 119.6828 119.6503 122.7253 121.2013 116.0735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 9 9 2 2 8 8 2 2 13 13 2 2 11 11 3 3 14 14 3 3 10 10 3 3 15 15 3 3 12 12 4 4 18 18 4 4 16 16 4 4 19 19 5 5 21 21 5 5 23 23 6 6 24 24 7 7 25 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 6 7 6 7 8 9 8 9 11 13 11 13 10 14 10 14 12 15 12 15 16 18 16 18 10 19 10 19 12 21 12 21 16 23 16 23 9 20 9 20 17 24 17 24 11 22 11 22 17 25 17 25 13 26 13 26 1 28 1 28 6 20 6 20 7 22 7 22 8 26 8 26 15 27 15 27 14 27 14 27 -0.003 179.9931 -179.9998 -0.0037 -179.9889 0.0133 0.0079 -179.9899 -0.0067 179.9931 179.9965 -0.0037 -0.0106 179.9879 179.9933 -0.0082 0.0125 -179.9865 -179.9914 0.0096 -0.0096 179.9844 179.9881 -0.0179 -0.0102 179.9832 179.9921 -0.0146 0.0084 -179.9884 -179.9914 0.0118 0.0013 -179.9944 -179.9989 0.0054 0.014 -179.9806 -179.9844 0.021 0.0015 -179.9971 179.9999 0.0013 -0.0111 179.9854 179.9879 -0.0156 -0.0044 179.9945 179.9967 -0.0045 0.0073 -179.9935 -179.9869 0.0123 -179.9933 0.0068 0.0008 -179.9991 -0.0036 179.9908 -179.9967 -0.0023 0.0006 -179.9958 179.9973 0.0009 -0.0031 179.9977 179.9926 -0.0066 0.0038 -179.996 -179.9976 0.0027 -0.0023 179.9974 179.9988 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7589 LenP2D= 26021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.80D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00941 0.00943 0.01505 0.01631 0.01643 0.01663 0.01694 0.01705 0.01730 0.01801 0.01828 0.01907 0.01978 0.01986 0.01994 0.02000 0.02076 0.02077 0.02085 0.02090 0.02108 0.02132 0.02133 0.02220 0.02255 0.13107 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16014 0.16199 0.22097 0.22235 0.22384 0.22561 0.22735 0.23527 0.24369 0.24421 0.24683 0.24978 0.24994 0.27517 0.30811 0.32695 0.33579 0.34085 0.34624 0.34680 0.34726 0.34778 0.34830 0.34864 0.34879 0.34923 0.35178 0.36779 0.37350 0.37539 0.38750 0.38965 0.39649 0.40744 0.42857 0.43157 0.44294 0.44913 0.45611 0.45967 0.46250 0.48339 0.51535 0.52588 0.83906 RFO step: Lambda=-2.07067328D-06. 1 2 3 0.00136151 0.00000392 0.00000000 0.00000403 0.00000222 0.00000222 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.39187 2.71759 2.73558 2.72937 2.72308 2.72759 2.71947 2.73936 2.72971 2.69215 2.72753 2.68645 2.73113 2.68686 2.69044 2.80030 2.61594 2.06568 2.07203 2.61557 2.07118 2.07169 2.64402 2.07110 2.66628 2.07162 2.66657 2.07164 2.07002 2.06951 2.10615 2.10267 2.08312 2.09739 2.09762 2.10073 2.08484 2.07106 2.05747 2.15466 2.08144 2.08325 2.11850 2.06674 2.08561 2.13083 2.07473 2.08255 2.12591 2.09289 2.14436 2.04594 2.12003 2.09073 2.07242 2.12184 2.06632 2.09502 2.11523 2.06455 2.10341 2.11113 2.06830 2.10376 2.10332 2.07913 2.10073 2.10558 2.08058 2.09702 2.10747 2.07975 2.09596 2.11847 2.04703 2.11769 2.10032 2.09141 2.09145 2.16105 2.08091 2.04122 -0.00002 -3.14152 -3.14156 0.00013 3.14141 -0.00004 -0.00024 3.14150 -0.00005 -3.14155 -3.14159 0.00009 0.00009 -3.14157 3.14158 -0.00007 -0.00013 3.14159 3.14157 0.00009 0.00021 -3.14126 -3.14153 0.00018 0.00004 -3.14156 -3.14140 0.00018 -0.00003 3.14159 3.14146 -0.00009 0.00008 -3.14156 -3.14141 0.00013 -0.00009 3.14150 3.14157 -0.00003 0.00001 3.14157 3.14154 -0.00009 0.00004 -3.14151 3.14151 -0.00004 -0.00005 3.14149 -3.14152 0.00003 -0.00004 -3.14153 3.14144 -0.00005 -3.14117 -0.00106 0.00054 3.14065 0.00002 -3.14157 -3.14156 0.00004 0.00004 3.14159 -3.14159 -0.00004 -0.00011 3.14137 3.14153 -0.00018 0.00004 -3.14148 -3.14152 0.00015 -0.00002 3.14150 -3.14156 -0.00004 -0.00007 0.00024 -0.00007 -0.00015 -0.00002 -0.00006 -0.00034 -0.00003 0.00016 -0.00005 0.00029 -0.00011 0.00020 -0.00009 0.00004 -0.00003 -0.00019 0.00010 -0.00005 -0.00017 -0.00003 -0.00003 -0.00005 -0.00004 -0.00005 -0.00005 -0.00008 -0.00005 -0.00001 -0.00002 -0.00017 -0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00001 0.00017 0.00004 -0.00021 -0.00007 -0.00004 0.00011 -0.00008 -0.00002 0.00010 -0.00010 -0.00001 0.00010 -0.00012 -0.00037 0.00050 0.00004 -0.00010 0.00007 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00007 0.00002 -0.00009 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00007 0.00005 0.00003 -0.00002 -0.00001 0.00014 -0.00011 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 0.00004 0.00066 -0.00011 -0.00035 0.00001 -0.00008 -0.00056 -0.00009 0.00031 -0.00011 0.00063 -0.00025 0.00043 -0.00019 0.00005 -0.00022 -0.00033 0.00021 -0.00014 -0.00029 -0.00009 -0.00010 -0.00021 -0.00012 -0.00015 -0.00015 -0.00024 -0.00016 -0.00002 -0.00007 -0.00062 0.00000 0.00023 -0.00023 0.00000 0.00003 -0.00003 0.00062 -0.00002 -0.00060 -0.00029 -0.00012 0.00041 -0.00028 -0.00004 0.00032 -0.00038 0.00002 0.00036 -0.00052 -0.00124 0.00176 0.00015 -0.00041 0.00026 0.00014 0.00029 -0.00044 0.00014 0.00033 -0.00047 0.00028 0.00025 -0.00053 0.00015 -0.00035 0.00020 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00007 0.00011 -0.00045 0.00034 0.00008 -0.00005 -0.00002 0.00063 -0.00087 0.00020 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00010 -0.00015 -0.00006 -0.00011 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00010 -0.00001 0.00014 0.00004 -0.00567 0.00507 -0.00572 0.00502 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00006 -0.00007 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 2.39192 2.71826 2.73547 2.72902 2.72309 2.72751 2.71891 2.73927 2.73002 2.69205 2.72816 2.68620 2.73156 2.68667 2.69049 2.80008 2.61561 2.06589 2.07189 2.61528 2.07110 2.07159 2.64381 2.07098 2.66613 2.07147 2.66633 2.07148 2.07000 2.06943 2.10553 2.10267 2.08335 2.09716 2.09762 2.10075 2.08481 2.07167 2.05745 2.15406 2.08115 2.08312 2.11892 2.06646 2.08557 2.13116 2.07434 2.08257 2.12627 2.09237 2.14312 2.04770 2.12018 2.09032 2.07268 2.12199 2.06661 2.09459 2.11536 2.06488 2.10294 2.11141 2.06855 2.10322 2.10347 2.07878 2.10093 2.10559 2.08057 2.09703 2.10743 2.07972 2.09603 2.11858 2.04657 2.11803 2.10040 2.09136 2.09143 2.16169 2.08005 2.04142 -0.00002 -3.14151 -3.14158 0.00012 3.14145 -0.00003 -0.00018 3.14152 -0.00005 -3.14155 3.14158 0.00008 0.00008 -3.14157 3.14157 -0.00008 -0.00012 -3.14159 3.14158 0.00011 0.00011 -3.14141 3.14159 0.00007 0.00003 -3.14157 -3.14144 0.00013 -0.00003 -3.14159 3.14147 -0.00009 0.00009 -3.14153 -3.14141 0.00015 -0.00008 3.14151 3.14157 -0.00002 0.00001 3.14157 3.14154 -0.00008 0.00004 -3.14152 3.14151 -0.00005 -0.00005 3.14150 -3.14152 0.00002 0.00006 -3.14153 3.14158 -0.00001 3.13634 0.00401 -0.00518 -3.13751 0.00002 -3.14157 -3.14155 0.00004 0.00003 -3.14159 -3.14159 -0.00003 -0.00016 3.14143 3.14146 -0.00013 0.00005 -3.14148 -3.14152 0.00014 -0.00003 3.14151 -3.14157 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000496 0.000084 0.007787 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.292121e-06 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 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 18 18 3 4 5 6 7 8 9 11 13 10 14 12 15 16 18 10 19 20 12 21 22 16 23 17 24 17 25 26 27 28 1.2657 1.4381 1.4476 1.4443 1.441 1.4434 1.4391 1.4496 1.4445 1.4246 1.4433 1.4216 1.4453 1.4218 1.4237 1.4819 1.3843 1.0931 1.0965 1.3841 1.096 1.0963 1.3992 1.096 1.4109 1.0963 1.4111 1.0963 1.0954 1.0951 1.1145 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 4 2 2 6 2 2 8 2 2 11 3 3 10 3 3 12 4 4 16 4 4 10 6 6 9 5 5 12 7 7 11 5 5 16 6 6 17 7 7 17 8 8 13 14 14 15 1 1 8 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 5 6 7 7 8 9 9 11 13 13 10 14 14 12 15 15 16 18 18 10 19 19 9 20 20 12 21 21 11 22 22 16 23 23 17 24 24 17 25 25 13 26 26 15 27 27 8 28 28 120.474 119.3542 120.1718 120.1847 120.3627 119.4526 118.6627 117.8844 123.4528 119.2575 119.3611 121.3813 118.4154 119.4968 122.0878 118.873 119.3214 121.8056 119.9135 122.8629 117.2236 121.4689 119.7901 118.741 121.5726 118.3914 120.036 121.1935 118.2899 120.5166 120.959 118.5047 120.5363 120.5113 119.1256 120.3631 120.6406 119.2087 120.1506 120.7493 119.1609 120.0898 121.3795 117.2859 121.3345 120.3393 119.8292 119.8315 123.8193 119.2276 116.9531 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 9 9 2 2 8 8 2 2 13 13 2 2 11 11 3 3 14 14 3 3 10 10 3 3 15 15 3 3 12 12 4 4 18 18 4 4 16 16 4 4 19 19 5 5 21 21 5 5 23 23 6 6 24 24 7 7 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 6 7 6 7 8 9 8 9 11 13 11 13 10 14 10 14 12 15 12 15 16 18 16 18 10 19 10 19 12 21 12 21 16 23 16 23 9 20 9 20 17 24 17 24 11 22 11 22 17 25 17 25 13 26 13 26 1 28 1 28 6 20 6 20 7 22 7 22 8 26 8 26 15 27 15 27 14 27 14 -0.0013 -179.9956 -179.9983 0.0075 179.9893 -0.0023 -0.0138 179.9946 -0.0029 -179.9977 180.0001 0.0054 0.0049 -179.9986 179.9992 -0.0043 -0.0072 -180.0003 179.9985 0.0054 0.0123 -179.9808 180.0034 0.0103 0.0024 -179.9982 -179.9888 0.0106 -0.002 -180.0001 179.9927 -0.0054 0.0049 -179.9979 -179.9898 0.0074 -0.005 179.9949 179.9986 -0.0015 0.0004 179.9985 179.9968 -0.0051 0.0023 -179.9954 179.9952 -0.0024 -0.0028 179.9944 -179.9957 0.0015 -0.0023 -179.9962 179.9912 -0.0027 180.0241 -0.0606 0.0308 -180.0539 0.0013 -179.9986 -179.9981 0.002 0.0023 -180.0001 -179.9996 -0.002 -0.0065 179.9872 179.9963 -0.01 0.0023 -179.9935 -179.9958 0.0084 -0.0011 179.9947 -179.9982 -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|-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 = -0.0001|-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 = 0.0|-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 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:17,15,14,12,11,13,16,10,9,18,7,6,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s6s9;s5;s7s11;s5;s6;s7;s8s13;s14s15;s1s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.814736 0.000000 6.104186 1.444880 0.000000 3.641273 1.424352 2.486694 0.000000 5.040772 1.423415 2.479380 2.469012 0.000000 6.423579 2.484335 1.421959 2.873881 3.778821 0.000000 7.300415 2.485840 1.423093 3.785412 2.863715 2.460271 0.000000 2.373598 2.441853 3.767225 1.410273 2.823634 4.283937 4.927688 0.000000 4.197430 2.469672 2.837144 1.453814 3.781890 2.447832 4.260174 2.515258 0.000000 5.552260 2.839914 2.469823 2.452996 4.263329 1.451942 3.776581 3.748433 1.354851 0.000000 6.470771 2.478046 2.841037 3.788146 1.453458 4.262899 2.447291 4.276880 4.946668 5.127325 0.000000 7.420423 2.847165 2.474415 4.271482 2.448016 3.779160 1.453001 5.099728 5.127369 4.943617 1.354580 0.000000 4.204148 2.443359 3.761889 2.832194 1.405169 4.927612 4.268874 2.436376 4.285312 5.103406 2.495103 3.729956 0.000000 7.809529 3.764387 2.441805 4.278266 4.921184 1.404432 2.819288 5.688217 3.732288 2.498171 5.093639 4.272047 6.177922 0.000000 8.535083 3.764259 2.441082 4.927774 4.267553 2.817459 1.403891 6.180238 5.090722 4.269088 3.730628 2.497280 5.672686 2.427195 0.000000 2.812696 2.803522 4.248355 2.438551 2.423056 5.118862 5.106958 1.404776 3.789972 4.891428 3.763832 4.871042 1.391706 6.486486 6.476334 0.000000 8.751216 4.254615 2.809735 5.119788 5.110896 2.429171 2.430346 6.491838 4.877002 3.771239 4.877632 3.772336 6.482438 1.396301 1.397044 7.058061 0.000000 1.213573 3.823135 5.018853 2.532339 4.309192 5.238421 6.285315 1.486739 2.983857 4.338687 5.762641 6.565979 3.774262 6.615067 7.459853 2.480006 7.595526 0.000000 3.766035 3.446110 3.928957 2.186178 4.649526 3.444584 5.352033 2.734118 1.091984 2.130290 5.912611 6.187358 4.909826 4.625667 6.159659 4.131248 5.856704 2.609221 0.000000 6.191347 3.930796 3.443305 3.450945 5.354187 2.182144 4.637983 4.646259 2.134221 1.091163 6.184071 5.904116 6.173719 2.708895 4.884255 5.875912 4.099425 4.994764 2.476281 0.000000 6.891741 3.448416 3.930974 4.646752 2.181850 5.352918 3.446900 4.887577 5.906097 6.183123 1.090348 2.134999 2.700796 6.163070 4.628973 4.086834 5.860594 6.341558 6.818703 7.250088 0.000000 8.468913 3.937588 3.446670 5.361940 3.447623 4.638828 2.182694 6.169216 6.183267 5.902840 2.134808 1.090780 4.626925 4.885087 2.707145 5.853037 4.098709 7.642389 7.253161 6.808949 2.486735 0.000000 4.853588 3.432990 4.641750 3.921240 2.165541 5.896837 4.907156 3.419794 5.374405 6.168127 2.726145 4.074931 1.089094 7.082689 6.293203 2.153315 7.244995 4.633186 5.982225 7.245152 2.475085 4.792368 0.000000 8.270047 4.645008 3.430962 4.917951 5.892771 2.164070 3.908714 6.312796 4.079895 2.731124 6.159825 5.361516 7.086584 1.089474 3.411107 7.254640 2.156447 7.057638 4.792165 2.485732 7.235839 5.956578 8.036820 0.000000 9.457428 4.645727 3.430693 5.899145 4.907598 3.906991 2.163470 7.086672 6.156926 5.358671 4.077144 2.728717 6.294160 3.410659 1.089587 7.239652 2.156534 8.420918 7.232794 5.955925 4.796686 2.482207 6.773469 4.304164 0.000000 2.473617 3.899794 5.344660 3.421327 3.420243 6.185738 6.179570 2.154338 4.666321 5.857264 4.655820 5.848712 2.163910 7.564041 7.558223 1.096396 8.154388 2.649306 4.820726 6.791790 4.794941 6.782324 2.490132 8.304532 8.296285 0.000000 9.802560 5.344513 3.899634 6.183283 6.173970 3.414259 3.414809 7.565593 5.843132 4.650375 5.842627 4.650034 7.555238 2.155168 2.155488 8.147953 1.089899 8.634415 6.772938 4.793665 6.776557 4.791035 8.291010 2.478041 2.477262 9.244284 0.000000 2.020215 4.141255 5.107319 2.724357 4.924043 5.019581 6.474798 2.207626 2.588775 3.884113 6.354294 6.981361 4.637735 6.320637 7.512748 3.451773 7.443036 1.104447 1.859600 4.335845 7.056403 8.071866 5.579912 6.602659 8.535427 3.742942 8.427573 0.000000 0.8835069 0.3427878 0.2469679 -9.92692 -9.92639 -9.92587 -9.91935 -9.91902 -9.91848 -9.91745 -9.91744 -9.91652 -9.91631 -9.91599 -9.91467 -9.91385 -0.97798 -0.83258 -0.79548 -0.77334 -0.74262 -0.71628 -0.69587 -0.67871 -0.66611 -0.60170 -0.58440 -0.58147 -0.57060 -0.53596 -0.49955 -0.48568 -0.47782 -0.46972 -0.44706 -0.44042 -0.41175 -0.40495 -0.40209 -0.38970 -0.38908 -0.37240 -0.36858 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7.285318 6.003621 8.093955 0.000000 9.581414 4.673516 3.464150 5.951844 4.933074 3.944500 2.177699 7.156012 6.208023 5.387572 4.109286 2.731169 6.338754 3.440883 1.096267 7.296629 2.178095 8.500643 7.277483 6.001496 4.820351 2.495148 6.806894 4.345946 0.000000 2.464008 3.938632 5.376670 3.452635 3.453394 6.234642 6.224330 2.157960 4.697777 5.911101 4.678032 5.899293 2.179818 7.628454 7.619859 1.095409 8.227136 2.626433 4.894614 6.842003 4.829161 6.828811 2.522817 8.368008 8.354973 0.000000 9.956810 5.383709 3.945624 6.242096 6.222145 3.450527 3.451796 7.649926 5.900757 4.677846 5.895841 4.676835 7.622461 2.174221 2.174384 8.227087 1.095135 8.738833 6.809088 4.835293 6.826591 4.831836 8.351498 2.506296 2.505486 9.322266 0.000000 2.054712 4.213053 5.193059 2.776280 4.987966 5.124113 6.576432 2.221542 2.675304 4.004564 6.413660 7.071033 4.673892 6.447243 7.632947 3.473613 7.577771 1.114526 1.989920 4.448285 7.119525 8.166126 5.620869 6.728450 8.655682 3.733712 8.569938 0.000000 0.8741770 0.3338212 0.2415722 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7573 LenP2D= 25917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.95D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.879729655475 -727.951114609289 -0.071384953814 -728.013430122701 -0.062315513412 -725.966342060398 2.047088062303 -727.859875156168 -1.893533095770 -728.073136257454 -0.213261101286 -728.090403234545 -0.017266977091 -728.094984153824 -0.004580919280 -728.095278655962 -0.000294502137 -728.095305682118 -0.000027026156 -728.095307640948 -0.000001958830 -728.095205844640 0.000101796308 -728.095205991855 -0.000000147216 -728.095205928055 0.000000063800 -728.095206105098 -0.000000177043 -728.095206109155 -0.000000004057 -728.095206109508 -0.000000000353 -728.095206109543 -0.000000000035 -728.095206109538 0.000000000006 -728.095206110 19 7.252141974617e+02 -4.009279077778e+03 1.397738141530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79288909e+00 1.16715165e-01 -3.55977783e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.071721044 0.017550844 0.001056996 0.015037714 -0.004759002 -0.000194566 -0.013623859 0.004446267 0.000174682 0.008575023 -0.013894119 0.000050669 0.013862312 0.010759233 -0.000446747 -0.011400416 -0.010730030 0.000396000 -0.003998189 0.015302027 -0.000160255 -0.010871476 -0.008800635 0.000349186 -0.024446438 0.007800841 0.000338259 0.025061555 -0.003347780 -0.000419613 -0.026268949 0.003510784 0.000447130 0.023647418 -0.011194199 -0.000266040 -0.006779465 0.005326494 0.000044740 0.002835905 -0.007938439 0.000079322 0.007559059 0.004592825 -0.000212659 -0.011383243 0.009177083 0.000059041 0.011282057 -0.003033831 -0.000165764 0.061579664 -0.008421884 -0.001008685 0.002722196 -0.003207491 -0.000001640 -0.000018118 -0.003703324 0.000052972 -0.000225330 0.004055498 -0.000061962 0.002386935 0.003177002 -0.000099359 -0.000044334 0.004551661 -0.000071005 0.000195391 -0.004466605 0.000072704 0.002651864 0.003548867 -0.000105219 0.000137156 -0.001773887 0.000022336 0.003531915 -0.001096391 -0.000050563 -0.000285303 -0.007431809 0.000120040 0.071721044 0.013135125 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.104074849818 -728.104102093756 -0.000027243938 -728.104086496075 0.000015597681 -728.104124991895 -0.000038495820 -728.104126300072 -0.000001308176 -728.104049924343 0.000076375728 -728.104049995204 -0.000000070860 -728.104050022634 -0.000000027430 -728.104050149224 -0.000000126591 -728.104050167742 -0.000000018518 -728.104050168171 -0.000000000429 -728.104050168231 -0.000000000060 -728.104050168218 0.000000000013 -728.104050168216 0.000000000002 -728.104050168 14 7.244084514649e+02 -3.985582458495e+03 1.386347810895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756640 -9.980379 -9.940890 -9.935925 -9.933842 -9.933062 -9.932209 -9.931939 -9.926098 -9.925226 -9.924381 -9.923144 -9.923039 -9.923018 -9.922855 -9.922526 -9.919529 -9.918003 -0.945190 -0.828205 -0.789352 -0.771487 -0.739583 -0.714968 -0.694241 -0.678372 -0.663555 -0.602450 -0.583965 -0.581363 -0.569676 -0.536246 -0.499957 -0.483270 -0.475599 -0.469190 -0.449995 -0.437018 -0.410690 -0.404927 -0.401419 -0.389157 -0.385879 -0.370900 -0.367601 -0.364764 -0.359285 -0.354980 -0.340101 -0.333820 -0.328684 -0.318084 -0.303717 -0.297330 -0.277529 -0.262191 -0.245319 -0.226465 -0.202045 -0.198089 -0.116680 -0.077138 -0.062809 -0.052480 -0.021255 0.010021 0.046793 0.080099 0.086378 0.093199 0.097139 0.105090 0.109832 0.116805 0.126359 0.137778 0.149256 0.157018 0.157030 0.165179 0.174770 0.192027 0.199298 0.202310 0.214362 0.223147 0.231189 0.233811 0.240971 0.245348 0.255022 0.260348 0.264077 0.270721 0.280958 0.292712 0.303956 0.306186 0.306232 0.315649 0.322567 0.325712 0.328389 0.331046 0.338754 0.344345 0.345613 0.350533 0.354583 0.365991 0.371387 0.375226 0.376684 0.384319 0.388692 0.395153 0.403995 0.409724 0.421673 0.428744 0.429439 0.431148 0.444006 0.454666 0.457576 0.461424 0.481401 0.496927 0.497802 0.527272 0.537456 0.551864 0.557995 0.571536 0.573960 0.611899 0.614807 0.625210 0.640278 0.643226 0.654134 0.658006 0.674891 0.688087 0.703684 0.705110 0.730315 0.742864 0.764279 0.802192 0.817986 0.866144 0.876566 0.886574 0.912945 0.927035 0.940136 0.958660 0.968965 0.984202 0.991575 0.995944 1.001929 1.017393 1.027338 1.103125 1.108857 1.120997 1.163120 1.180749 1.183536 1.199041 1.222200 1.238992 1.269008 1.277920 1.311550 1.404516 1.416842 1.437868 1.456851 1.692143 22.220253 22.467765 22.499338 22.507708 22.523907 22.587176 22.595047 22.610970 22.636062 22.678373 22.685790 22.723262 22.746547 22.763337 22.767562 22.772747 22.810429 41.538779 29.117498 15.955335 15.953562 15.953185 15.951850 15.953104 15.952335 15.952375 15.952915 15.953880 15.953745 15.954191 15.954186 15.953909 15.953917 15.955594 15.953671 15.953792 2.653144 1.473846 1.511645 1.520641 1.551278 1.626037 1.648790 1.690025 1.656839 1.627369 1.521062 1.473699 1.441374 1.548571 1.517183 1.252672 1.337343 1.339452 1.355596 1.246035 1.401655 1.353695 1.462322 1.412441 0.908849 1.432024 1.416685 1.358616 2.039306 1.220707 1.510594 1.507944 1.154629 1.155760 1.610670 1.540613 1.144238 1.231516 1.179878 1.243418 2.271568 1.325452 1.608000 1.501094 1.500582 1.492400 1.553377 1.640347 1.609375 1.336974 1.781201 1.188555 1.220422 1.165614 1.203492 1.238568 1.185511 1.293667 1.141478 1.803846 1.310855 1.356869 1.450697 1.466712 1.442940 1.262948 1.185886 0.960670 1.535054 1.105450 1.258188 1.412608 1.600903 1.309427 1.517584 1.324991 1.769162 1.405083 1.780431 1.518070 1.412109 2.062840 1.840380 2.066046 1.392985 2.084087 1.637539 1.783080 1.540792 1.427875 1.905736 1.836473 1.806435 1.661979 1.903883 1.429595 2.571988 1.940704 2.235134 1.513615 2.148597 1.467332 1.489485 2.219510 2.027984 2.324163 1.500892 1.884693 2.388225 2.274503 1.544430 1.537422 2.568930 2.531308 2.839043 1.573083 2.261866 2.651372 3.158521 2.559616 2.258128 1.569305 3.022296 3.041392 2.943533 2.343282 2.533619 2.416810 2.662159 1.662762 2.430849 2.319315 2.211875 2.343185 2.468874 2.449790 2.902171 2.863415 2.880487 2.888368 2.898842 2.915134 2.890080 2.875772 2.715040 2.939824 3.007460 2.803387 2.861651 2.721351 2.779209 2.910988 2.868645 2.872146 2.976182 2.842001 3.263190 2.971800 2.700376 2.841250 2.900815 2.925747 2.870369 5.045625 57.414375 57.408253 57.404955 57.404726 57.401401 57.402388 57.407098 57.408635 57.412045 57.406921 57.406604 57.404452 57.396192 57.395539 57.388600 57.386562 57.382651 105.843663 7.244084514649D+02 PT1043.599S 2017-12-15T07:15:58.000+01:00 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 24 25 26 27 28 O C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.173742 0.011403 -0.019434 0.396667 0.498154 0.492307 0.476891 0.154286 -0.462133 -0.506000 -0.478539 -0.470423 -0.490716 -0.470283 -0.467425 -0.416233 -0.241690 -0.212575 0.224183 0.242156 0.246077 0.242901 0.251210 0.250389 0.248512 0.272697 0.234016 0.167342 0.00000 -9.93306 -9.93221 -9.93194 -9.92610 -9.92523 -9.92438 -9.92314 -9.92304 -9.92302 -9.92285 -9.92253 -9.91953 -9.91800 -0.94519 -0.82820 -0.78935 -0.77149 -0.73958 -0.71497 -0.69424 -0.67837 -0.66356 -0.60245 -0.58396 -0.58136 -0.56968 -0.53625 -0.49996 -0.48327 -0.47560 -0.46919 -0.44999 -0.43702 -0.41069 -0.40493 -0.40142 -0.38916 -0.38588 -0.37090 -0.36760 -0.36476 -0.35928 -0.35498 -0.34010 -0.33382 -0.32868 -0.31808 -0.30372 -0.29733 -0.27753 -0.26219 -0.24532 -0.22647 -0.20204 -0.19809 -0.11668 -0.07714 -0.06281 -0.05248 -0.02125 0.01002 0.04679 0.08010 0.08638 0.09320 0.09714 0.10509 0.10983 0.11680 0.12636 0.13778 0.14926 0.15702 0.15703 0.16518 0.17477 0.19203 0.19930 0.20231 0.21436 0.22315 0.23119 0.23381 0.24097 0.24535 0.25502 0.26035 0.26408 0.27072 0.28096 0.29271 0.30396 0.30619 0.30623 0.31565 0.32257 0.32571 0.32839 0.33105 0.33875 0.34435 0.34561 0.35053 0.35458 0.36599 0.37139 0.37523 0.37668 0.38432 0.38869 0.39515 0.40399 0.40972 0.42167 0.42874 0.42944 0.43115 0.44401 0.45467 0.45758 0.46142 0.48140 0.49693 0.49780 0.52727 0.53746 0.55186 0.55800 0.57154 0.57396 0.61190 0.61481 0.62521 0.64028 0.64323 0.65413 0.65801 0.67489 0.68809 0.70368 0.70511 0.73032 0.74286 0.76428 0.80219 0.81799 0.86614 0.87657 0.88657 0.91295 0.92704 0.94014 0.95866 0.96896 0.98420 0.99157 0.99594 1.00193 1.01739 1.02734 1.10312 1.10886 1.12100 1.16312 1.18075 1.18354 1.19904 1.22220 1.23899 1.26901 1.27792 1.31155 1.40452 1.41684 1.43787 1.45685 1.69214 22.22025 22.46777 22.49934 22.50771 22.52391 22.58718 22.59505 22.61097 22.63606 22.67837 22.68579 22.72326 22.74655 22.76334 22.76756 22.77275 22.81043 41.53878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13256 0.85913 0.97896 0.86408 1.08544 1.32703 0.94236 0.23630 0.43538 0.35422 1.17430 0.81365 0.74606 0.50638 0.91972 0.91684 0.78100 -0.05876 -0.04051 0.22014 1.17430 0.81364 0.74646 0.51426 0.91944 0.92021 0.77928 -0.05121 -0.03367 0.21682 1.17436 0.81373 0.75203 0.48739 0.92123 0.91902 0.75590 -0.21774 -0.21359 0.21004 1.17436 0.81379 0.75756 0.44469 0.93182 0.91714 0.75428 -0.08937 -0.39777 0.20354 1.17433 0.81381 0.75511 0.43743 0.92742 0.91629 0.77095 -0.09388 -0.39417 0.20709 1.17434 0.81381 0.75517 0.43675 0.92445 0.91748 0.77038 -0.24206 -0.22888 0.20795 1.17433 0.81383 0.74950 0.47106 0.90680 0.91589 0.78905 -0.20456 -0.02736 0.24403 1.17434 0.81397 0.74744 0.57003 0.94203 0.91714 0.76222 0.21949 0.08163 0.24656 1.17438 0.81395 0.75125 0.57277 0.92617 0.93661 0.74819 0.17387 0.15639 0.24574 1.17437 0.81397 0.74990 0.57234 0.92369 0.93544 0.75800 0.14806 0.16072 0.24759 1.17438 0.81396 0.75176 0.57691 0.94540 0.91790 0.74684 0.20598 0.09776 0.24442 1.17436 0.81397 0.74966 0.57602 0.91530 0.94564 0.75873 0.08770 0.20619 0.25115 1.17438 0.81399 0.75228 0.56890 0.91584 0.94267 0.75134 0.08452 0.20661 0.24858 1.17438 0.81399 0.75212 0.56989 0.92455 0.93324 0.75192 0.10984 0.17780 0.24906 1.17439 0.81395 0.75309 0.58848 0.96607 0.91674 0.72483 0.17502 0.08299 0.21423 1.17440 0.81413 0.75354 0.53692 0.94180 0.91697 0.75166 0.13186 -0.02428 0.24302 1.17460 0.81390 0.78908 0.49961 0.86656 0.96343 0.66521 0.07335 0.18232 0.18336 0.51692 0.25307 0.51508 0.24510 0.51507 0.24056 0.51499 0.24354 0.51497 0.23836 0.51536 0.23813 0.51534 0.23969 0.50911 0.21507 0.51561 0.25261 0.51778 0.31166 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 24 25 26 27 28 O C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.215469 0.021187 0.000476 0.397622 0.489949 0.485610 0.470613 0.167437 -0.474868 -0.499315 -0.484066 -0.475317 -0.478715 -0.459116 -0.456784 -0.409791 -0.240019 -0.211428 0.230012 0.239819 0.244374 0.241473 0.246669 0.246514 0.244975 0.275820 0.231783 0.170554 0.00000 2.03647283e+00 1.26862861e-01 -4.09030766e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1762 0.3225 -0.1040 5.1873 -115.6631 -83.9481 -109.0963 -2.9197 0.3107 -0.3445 -12.7606 18.9544 -6.1938 -2.9197 0.3107 -0.3445 207.4319 1.6875 -8.0590 3.4546 20.7834 -7.6696 -8.6686 -1.3230 -2.3528 -0.6989 -4603.3398 -1463.6997 -122.3924 -132.2156 53.7101 -5.4002 7.5119 38.0351 13.8229 -836.5621 -728.2167 -337.4769 5.2482 10.0259 10.3246 0 -728.1040502 3.994E-9 1.243E-4 -9.4872085,14.0921444,-4.6049359,-2.1706983,0.2309735,-0.2561115 C01 [X(C17H10O1)] 2.0364728 0.1268629 -0.0409031 @ 0.000042671 -0.000142960 0.000053873 -0.000232680 0.000165558 -0.000002078 0.000246600 -0.000046486 -0.000003925 -0.000239650 0.000213368 0.000005370 -0.000208024 -0.000123787 0.000006791 0.000366043 0.000097496 -0.000007929 0.000203694 -0.000221906 0.000001890 -0.000125825 -0.000071771 0.000045381 0.000259844 -0.000075453 -0.000004304 -0.000356892 -0.000069411 0.000006631 0.000260271 0.000037358 -0.000003327 -0.000254360 0.000195887 0.000003319 -0.000064033 -0.000111329 0.000000561 -0.000031270 0.000051517 0.000001304 -0.000013887 -0.000034112 0.000003285 0.000288737 0.000168403 -0.000005259 -0.000058060 0.000064001 0.000001458 0.000216923 -0.000228767 -0.000161238 -0.000118487 -0.000020336 0.000000723 -0.000044822 0.000036372 -0.000000816 0.000040738 -0.000012368 0.000001349 -0.000069173 0.000027884 0.000004305 0.000033586 -0.000037088 -0.000000912 0.000001747 0.000060863 -0.000000619 -0.000048574 -0.000015380 0.000004708 -0.000013475 -0.000071463 -0.000001726 -0.000017496 0.000023153 0.000002971 -0.000064148 0.000140758 0.000048216 220.1812999999999 AuxInfo=1/0/N:17,15,14,12,11,13,16,10,9,18,7,6,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s6s9;s5;s7s11;s5;s6;s7;s8s13;s14s15;s1s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000232848 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C17H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:17,15,14,12,11,13,16,10,9,18,7,6,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s6s9;s5;s7s11;s5;s6;s7;s8s13;s14s15;s1s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15594.inp" -scrdir="/scratch/" chk=000232848-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 000232848 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 16 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 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 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| 0.000366 0.000124 0.006518 0.001226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.889447e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1146.7221696632 200 472 200 60 60 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 28 28 28 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 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:17,15,14,12,11,13,16,10,9,18,7,6,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s6s9;s5;s7s11;s5;s6;s7;s8s13;s14s15;s1s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.908915 0.000000 6.203131 1.438087 0.000000 3.730086 1.447605 2.505034 0.000000 5.115543 1.444323 2.488081 2.506648 0.000000 6.546668 2.495673 1.440992 2.896752 3.809582 0.000000 7.408800 2.499972 1.443378 3.825681 2.875725 2.491020 0.000000 2.426067 2.482935 3.805468 1.439082 2.863807 4.335332 4.982745 0.000000 4.308194 2.481887 2.855200 1.449605 3.812027 2.468148 4.298500 2.544059 0.000000 5.692245 2.850998 2.477728 2.472395 4.295308 1.443345 3.799179 3.803349 1.384295 0.000000 6.531477 2.492384 2.855272 3.819790 1.444501 4.296127 2.462229 4.308250 4.973770 5.153959 0.000000 7.516884 2.868269 2.487304 4.315820 2.464415 3.804406 1.445254 5.155444 5.163058 4.964892 1.384098 0.000000 4.244867 2.476565 3.786202 2.870409 1.424624 4.972166 4.300339 2.461521 4.319108 5.149466 2.501866 3.766923 0.000000 7.952293 3.788819 2.472796 4.318301 4.960808 1.421610 2.850737 5.756682 3.772056 2.506832 5.135405 4.295853 6.234530 0.000000 8.663631 3.790798 2.472832 4.977847 4.297461 2.848235 1.421823 6.250020 5.137539 4.291317 3.766381 2.505267 5.722042 2.448111 0.000000 2.845717 2.843658 4.281575 2.478189 2.451771 5.171636 5.150580 1.423718 3.829162 4.949943 3.779240 4.916147 1.399153 6.553920 6.537211 0.000000 8.898321 4.288573 2.850488 5.173898 5.154216 2.460941 2.462589 6.570861 4.929082 3.793559 4.924814 3.794363 6.544650 1.410935 1.411088 7.131970 0.000000 1.265723 3.867035 5.069054 2.565383 4.343380 5.309843 6.348789 1.481856 3.042482 4.426524 5.787800 6.621060 3.784314 6.706496 7.541621 2.480551 7.692940 0.000000 3.924968 3.477385 3.948173 2.206980 4.705410 3.448694 5.391382 2.797360 1.093110 2.136912 5.958347 6.233672 4.977447 4.642096 6.198452 4.210187 5.890688 2.718161 0.000000 6.326722 3.947433 3.465027 3.465889 5.391723 2.188723 4.675066 4.694505 2.153605 1.096472 6.220216 5.936485 6.221755 2.730449 4.921419 5.932527 4.135424 5.078155 2.458766 0.000000 6.952324 3.475556 3.951149 4.691118 2.188269 5.392070 3.460122 4.929397 5.943984 6.219317 1.096024 2.158154 2.717417 6.207330 4.660217 4.111213 5.905827 6.372562 6.879862 7.294601 0.000000 8.562550 3.964473 3.473539 5.412056 3.461806 4.678474 2.191549 6.226437 6.228571 5.935420 2.158588 1.096294 4.657933 4.923829 2.728809 5.894309 4.134444 7.698685 7.306957 6.854827 2.497656 0.000000 4.892740 3.467035 4.664356 3.966389 2.179595 5.941497 4.930230 3.454091 5.414987 6.217150 2.724260 4.103331 1.095980 7.136657 6.334180 2.170034 7.301055 4.650499 6.059964 7.297203 2.478852 4.810092 0.000000 8.414616 4.669999 3.463650 4.953012 5.935479 2.178021 3.946992 6.378271 4.115363 2.736266 6.205991 5.392103 7.144708 1.096256 3.441311 7.322350 2.178600 7.150171 4.796181 2.500860 7.285318 6.003620 8.093954 0.000000 9.581413 4.673515 3.464150 5.951843 4.933074 3.944499 2.177699 7.156011 6.208023 5.387572 4.109286 2.731168 6.338753 3.440882 1.096267 7.296629 2.178096 8.500643 7.277483 6.001496 4.820351 2.495148 6.806893 4.345945 0.000000 2.464007 3.938633 5.376671 3.452636 3.453395 6.234643 6.224331 2.157960 4.697777 5.911101 4.678032 5.899294 2.179819 7.628454 7.619860 1.095410 8.227136 2.626433 4.894614 6.842003 4.829161 6.828812 2.522818 8.368007 8.354973 0.000000 9.956810 5.383709 3.945624 6.242096 6.222145 3.450526 3.451797 7.649926 5.900758 4.677846 5.895841 4.676835 7.622461 2.174221 2.174384 8.227087 1.095136 8.738834 6.809088 4.835293 6.826591 4.831836 8.351498 2.506296 2.505487 9.322267 0.000000 2.054712 4.213052 5.193059 2.776280 4.987966 5.124113 6.576432 2.221542 2.675304 4.004564 6.413660 7.071033 4.673892 6.447242 7.632946 3.473614 7.577771 1.114527 1.989920 4.448285 7.119525 8.166126 5.620869 6.728449 8.655681 3.733712 8.569938 0.000000 C17H10O 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 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:17,15,14,12,11,13,16,10,9,18,7,6,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s6s9;s5;s7s11;s5;s6;s7;s8s13;s14s15;s1s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8741770 0.3338212 0.2415722 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= 8256 NPrTT= 43186 LenC2= 7573 LenP2D= 25917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.95D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.900407920084 -727.963660431778 -0.063252511693 -728.002823715454 -0.039163283677 -726.012186765091 1.990636950363 -727.883759259607 -1.871572494516 -728.065816929586 -0.182057669979 -728.096023105151 -0.030206175565 -728.103488752060 -0.007465646909 -728.104022139101 -0.000533387040 -728.104124929750 -0.000102790649 -728.104128572613 -0.000003642863 -728.104050985457 0.000077587156 -728.104050772264 0.000000213193 -728.104051167842 -0.000000395578 -728.104051235370 -0.000000067528 -728.104051261174 -0.000000025804 -728.104051262095 -0.000000000920 -728.104051262162 -0.000000000067 -728.104051262195 -0.000000000033 -728.104051262181 0.000000000015 -728.104051262 20 7.244084372610e+02 -3.985582453379e+03 1.386347795193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083681. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.66D-15 1.15D-09 XBig12= 2.19D+03 4.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.66D-15 1.15D-09 XBig12= 4.01D+02 3.01D+00. 84 vectors produced by pass 2 Test12= 9.66D-15 1.15D-09 XBig12= 3.55D+00 1.76D-01. 84 vectors produced by pass 3 Test12= 9.66D-15 1.15D-09 XBig12= 3.35D-03 5.42D-03. 73 vectors produced by pass 4 Test12= 9.66D-15 1.15D-09 XBig12= 9.00D-07 7.38D-05. 17 vectors produced by pass 5 Test12= 9.66D-15 1.15D-09 XBig12= 6.46D-11 6.26D-07. 2 vectors produced by pass 6 Test12= 9.66D-15 1.15D-09 XBig12= 9.65D-15 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.466 8.651 216.252 0.002 0.000 68.861 966.806 47.157 507.797 0.016 0.002 105.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1844S 2017-12-15T07:23:54.000+01:00 -18.75664 -9.98038 -9.94089 -9.93593 -9.93384 -9.93306 -9.93221 -9.93194 -9.92610 -9.92523 -9.92438 -9.92314 -9.92304 -9.92302 -9.92286 -9.92253 -9.91953 -9.91800 -0.94519 -0.82821 -0.78935 -0.77149 -0.73958 -0.71497 -0.69424 -0.67837 -0.66356 -0.60245 -0.58397 -0.58136 -0.56968 -0.53625 -0.49996 -0.48327 -0.47560 -0.46919 -0.45000 -0.43702 -0.41069 -0.40493 -0.40142 -0.38916 -0.38588 -0.37090 -0.36760 -0.36476 -0.35929 -0.35498 -0.34010 -0.33382 -0.32868 -0.31808 -0.30372 -0.29733 -0.27753 -0.26219 -0.24532 -0.22647 -0.20204 -0.19809 -0.11668 -0.07714 -0.06281 -0.05248 -0.02126 0.01002 0.04679 0.08010 0.08638 0.09320 0.09714 0.10509 0.10983 0.11680 0.12636 0.13778 0.14925 0.15702 0.15703 0.16518 0.17477 0.19202 0.19930 0.20231 0.21436 0.22314 0.23119 0.23381 0.24097 0.24534 0.25502 0.26034 0.26407 0.27072 0.28096 0.29271 0.30395 0.30618 0.30623 0.31565 0.32257 0.32571 0.32839 0.33105 0.33875 0.34435 0.34561 0.35053 0.35458 0.36599 0.37139 0.37523 0.37668 0.38432 0.38869 0.39515 0.40399 0.40972 0.42167 0.42874 0.42944 0.43115 0.44401 0.45467 0.45758 0.46142 0.48140 0.49693 0.49780 0.52727 0.53746 0.55186 0.55800 0.57154 0.57396 0.61190 0.61481 0.62521 0.64028 0.64323 0.65413 0.65801 0.67489 0.68809 0.70369 0.70511 0.73031 0.74286 0.76428 0.80219 0.81799 0.86615 0.87657 0.88657 0.91294 0.92703 0.94014 0.95866 0.96897 0.98420 0.99157 0.99594 1.00193 1.01739 1.02734 1.10312 1.10885 1.12099 1.16312 1.18074 1.18353 1.19904 1.22220 1.23899 1.26901 1.27792 1.31155 1.40451 1.41684 1.43787 1.45685 1.69214 22.22025 22.46776 22.49934 22.50771 22.52391 22.58718 22.59505 22.61097 22.63606 22.67837 22.68579 22.72326 22.74655 22.76334 22.76756 22.77275 22.81043 41.53878 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 24 25 26 27 28 O C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.215468 0.021177 0.000464 0.397620 0.489950 0.485613 0.470617 0.167440 -0.474868 -0.499314 -0.484065 -0.475315 -0.478713 -0.459114 -0.456780 -0.409789 -0.240020 -0.211429 0.230014 0.239820 0.244374 0.241472 0.246669 0.246514 0.244974 0.275819 0.231783 0.170554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C C C C C C C C C -0.215468 0.021177 0.000464 0.397620 0.489950 0.485613 0.470617 0.167440 -0.244854 -0.259494 -0.239691 -0.233843 -0.232044 -0.212600 -0.211806 -0.133970 -0.008236 -0.040875 0.00000 -2.03697675e+00 1.25343174e-01 1.17174658e-04 3.44466214e+02 8.65121239e+00 2.16251766e+02 1.86092379e-03 -4.21814017e-05 6.88606286e+01 0.0003 0.0003 0.0006 7.9542 10.3310 17.4625 63.3039 111.7437 135.4319 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.3012 111.7436 135.4314 187.4262 190.3155 214.1551 271.5686 298.4383 323.8732 369.1940 414.0580 414.4997 472.8497 496.9889 500.0768 509.0677 509.4236 547.6374 561.3055 604.2794 633.7570 686.8425 698.7567 737.7978 751.0588 763.5208 771.8219 810.9623 822.1465 848.1599 866.1531 870.9387 886.3310 921.6532 964.0679 968.8353 979.7312 988.7480 994.5971 1009.4811 1048.2751 1096.7692 1114.0144 1157.3492 1176.5695 1185.6174 1199.3910 1227.6482 1243.9920 1250.3258 1259.6545 1335.4059 1363.3940 1388.3627 1405.6011 1411.5335 1428.6857 1432.8360 1443.0135 1467.5463 1490.9707 1510.1075 1539.3252 1577.5681 1597.3287 1601.9801 1614.1238 1635.5103 2916.8178 3123.9549 3125.7498 3129.3217 3131.3013 3133.9475 3148.3749 3156.3031 3159.8222 3165.8602 7.3020 4.2724 3.1872 7.7065 3.4101 3.9581 4.5176 3.4741 9.6251 5.0310 3.4266 7.8058 5.4474 5.0830 3.5471 5.8845 3.7094 3.0029 6.6679 3.5173 7.3958 6.9542 3.6656 2.5350 4.8573 5.8927 1.2410 4.7935 1.3321 1.9679 3.2637 5.4621 1.6790 1.4496 1.7526 4.7402 1.3511 1.4064 1.4179 1.4444 3.5449 2.0032 2.3166 1.3450 1.3489 1.3571 1.2875 1.9853 2.4214 1.7190 2.0621 2.9302 2.6251 2.5511 1.9995 2.4929 3.7652 3.5548 2.7413 5.0802 5.1331 3.6695 5.6953 6.0811 5.6407 7.1505 6.7857 7.4876 1.0840 1.0865 1.0864 1.0885 1.0883 1.0918 1.0982 1.0960 1.0989 1.0949 0.0172 0.0314 0.0344 0.1595 0.0728 0.1070 0.1963 0.1823 0.5948 0.4040 0.3461 0.7902 0.7176 0.7397 0.5226 0.8985 0.5672 0.5306 1.2378 0.7567 1.7502 1.9329 1.0545 0.8130 1.6143 2.0240 0.4356 1.8574 0.5305 0.8341 1.4426 2.4411 0.7771 0.7255 0.9597 2.6215 0.7641 0.8101 0.8264 0.8673 2.2951 1.4198 1.6939 1.0615 1.1002 1.1239 1.0912 1.7629 2.2078 1.5833 1.9278 3.0787 2.8750 2.8973 2.3275 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