Gaussian 09 GINC-KIMIK2024 CBGUSER 000035463 EM64L-G09RevD.01 5-May-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 200.2147999999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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/rA:23SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s1s2;s1s3;s4;s5s8;s4;s5;s6;s7;s10s12;s11s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3160.inp" -scrdir="/scratch/" chk=000035463.chk nprocshared=4 mem=7GB #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 000035463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R24 R25 R26 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 6 7 3 4 6 5 7 8 10 9 11 12 13 9 16 17 14 18 15 19 14 20 15 21 22 23 1.7276 1.7273 1.4284 1.4104 1.3839 1.4103 1.384 1.4362 1.4135 1.4362 1.4133 1.4049 1.4051 1.4341 1.0902 1.0903 1.3957 1.0866 1.3958 1.0866 1.4053 1.0858 1.4053 1.0858 1.0874 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 5 2 2 8 3 3 9 1 1 2 1 1 3 4 4 9 5 5 8 4 4 14 5 5 15 6 6 14 7 7 15 10 10 12 11 11 13 1 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 7 4 6 6 5 7 7 8 10 10 9 11 11 2 12 12 3 13 13 9 16 16 8 17 17 14 18 18 15 19 19 14 20 20 15 21 21 12 22 22 13 23 23 93.617 124.7261 113.2102 122.0637 124.7364 113.1951 122.0685 111.3917 117.8223 130.786 111.3839 117.8281 130.788 109.9831 129.9224 120.0945 109.9945 129.9271 120.0783 123.8742 118.3675 117.7584 123.8877 118.3644 117.7479 119.9954 120.0981 119.9065 119.9994 120.0943 119.9063 118.5039 121.1872 120.3089 118.513 121.1782 120.3089 121.5203 119.3649 119.1148 121.5127 119.3777 119.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 1 1 2 2 1 1 3 3 4 4 16 16 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 1 1 1 1 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 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 7 7 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 2 12 3 13 5 7 5 7 8 10 8 10 1 12 1 12 9 11 9 11 1 13 1 13 9 16 9 16 14 18 14 18 8 17 8 17 15 19 15 19 14 20 14 20 15 21 15 21 5 17 5 17 12 22 12 22 13 23 13 23 10 22 10 22 11 23 11 23 -0.0081 179.9906 0.0106 179.9929 -0.0049 -179.9955 179.9951 0.0045 -0.0043 179.9954 179.9957 -0.0046 0.0035 -179.9953 -179.9965 0.0047 0.0087 179.9961 179.9984 -0.0142 -0.0103 -179.9947 179.9988 0.0145 0.0091 179.9994 -179.9906 -0.0002 0.0092 179.9937 -179.9911 -0.0067 -0.0038 179.9962 -179.9891 0.011 0.0091 -179.9956 179.9936 -0.0111 179.9922 0.0016 -0.0092 -179.9999 -179.9902 0.0145 -0.0094 179.9953 -0.0054 179.9946 -179.9958 0.0042 -0.0144 -179.9987 -179.9989 0.0168 -0.0047 179.9953 180.0 0.0 0.0142 179.9986 -179.9951 -0.0107 0.0046 -179.9954 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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= 6105 NPrTT= 31214 LenC2= 5701 LenP2D= 19756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.60D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01619 0.01627 0.01647 0.01723 0.01831 0.01833 0.01886 0.01904 0.01970 0.01978 0.01987 0.02017 0.02020 0.02021 0.02026 0.02046 0.02058 0.02076 0.02091 0.02093 0.13591 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16218 0.18585 0.22089 0.22259 0.22557 0.23625 0.23752 0.24919 0.25000 0.25234 0.28512 0.31736 0.34712 0.34780 0.34815 0.35112 0.35159 0.35212 0.35243 0.35304 0.35448 0.36807 0.39959 0.40097 0.40502 0.40578 0.40736 0.41728 0.43724 0.44172 0.44571 0.44927 0.45042 0.45465 0.46059 0.49024 RFO step: Lambda=-6.18485627D-06. 1 2 0.00061793 0.00000051 0.00000032 0.00000009 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 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 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 3.47767 3.47760 2.68134 2.69072 2.68825 2.69072 2.68825 2.74831 2.69552 2.74831 2.69553 2.64985 2.64984 2.63365 2.07245 2.07245 2.66910 2.07106 2.66909 2.07106 2.70167 2.06793 2.70166 2.06793 2.07117 2.07118 1.57126 2.12996 2.00010 2.15312 2.12995 2.00010 2.15313 2.02614 2.03615 2.22089 2.02615 2.03615 2.22089 1.92665 2.26988 2.08666 1.92667 2.26987 2.08665 2.12709 2.06855 2.08755 2.12708 2.06855 2.08756 2.09252 2.09952 2.09115 2.09251 2.09952 2.09115 2.05505 2.13282 2.09532 2.05506 2.13282 2.09531 2.14287 2.07752 2.06279 2.14288 2.07751 2.06279 -0.00001 -3.14158 0.00000 -3.14156 0.00001 3.14159 -3.14159 -0.00001 -0.00001 -3.14159 -3.14159 0.00001 0.00001 3.14158 -3.14159 -0.00002 -0.00002 -3.14157 -3.14159 0.00004 0.00001 3.14157 3.14158 -0.00004 0.00001 3.14158 3.14159 -0.00002 0.00000 -3.14158 -3.14158 0.00002 0.00001 -3.14157 3.14157 -0.00002 -0.00002 3.14158 -3.14157 0.00003 3.14158 -0.00001 0.00001 -3.14158 3.14158 -0.00004 0.00003 -3.14159 -0.00001 3.14158 -3.14158 0.00001 0.00000 3.14157 3.14158 -0.00004 0.00000 -3.14158 3.14159 0.00001 -0.00001 -3.14157 3.14159 0.00002 -0.00001 3.14157 -3.14158 0.00000 0.00014 0.00015 0.00019 -0.00008 -0.00090 -0.00009 -0.00090 -0.00012 0.00013 -0.00012 0.00013 -0.00007 -0.00006 0.00024 -0.00006 -0.00006 -0.00033 -0.00011 -0.00033 -0.00011 0.00018 -0.00012 0.00018 -0.00012 -0.00011 -0.00011 -0.00003 0.00013 0.00014 -0.00027 0.00013 0.00014 -0.00027 -0.00025 0.00013 0.00012 -0.00025 0.00013 0.00012 -0.00013 -0.00030 0.00043 -0.00013 -0.00030 0.00043 0.00012 -0.00001 -0.00011 0.00012 -0.00001 -0.00011 0.00005 -0.00019 0.00014 0.00005 -0.00019 0.00014 -0.00010 0.00006 0.00003 -0.00010 0.00006 0.00003 -0.00024 0.00022 0.00002 -0.00024 0.00022 0.00002 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 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 0.00167 0.00168 -0.00028 -0.00024 -0.00027 -0.00024 -0.00027 -0.00006 0.00007 -0.00006 0.00007 -0.00044 -0.00044 0.00014 -0.00007 -0.00007 -0.00032 -0.00006 -0.00032 -0.00006 0.00019 -0.00010 0.00019 -0.00011 -0.00006 -0.00006 -0.00042 -0.00014 0.00038 -0.00024 -0.00014 0.00038 -0.00024 0.00041 0.00013 -0.00054 0.00041 0.00013 -0.00054 -0.00017 -0.00016 0.00033 -0.00017 -0.00016 0.00033 -0.00027 -0.00048 0.00075 -0.00027 -0.00048 0.00075 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00012 0.00025 -0.00013 -0.00012 0.00025 -0.00013 -0.00006 0.00015 -0.00009 -0.00006 0.00015 -0.00009 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 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 -0.00008 -0.00005 0.00042 -0.00009 -0.00175 -0.00009 -0.00174 -0.00014 0.00034 -0.00015 0.00033 0.00012 0.00012 0.00040 -0.00011 -0.00011 -0.00037 -0.00025 -0.00036 -0.00025 0.00049 -0.00025 0.00049 -0.00025 -0.00025 -0.00025 0.00017 0.00059 0.00028 -0.00087 0.00060 0.00028 -0.00088 -0.00119 0.00027 0.00092 -0.00119 0.00027 0.00092 -0.00036 -0.00095 0.00131 -0.00037 -0.00094 0.00131 0.00059 0.00044 -0.00104 0.00060 0.00044 -0.00104 0.00041 -0.00130 0.00089 0.00042 -0.00131 0.00089 -0.00036 0.00016 0.00020 -0.00036 0.00016 0.00020 -0.00076 0.00096 -0.00020 -0.00076 0.00096 -0.00020 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00003 0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00159 0.00163 0.00014 -0.00033 -0.00202 -0.00033 -0.00202 -0.00020 0.00040 -0.00020 0.00040 -0.00032 -0.00031 0.00053 -0.00018 -0.00018 -0.00068 -0.00031 -0.00068 -0.00031 0.00069 -0.00035 0.00069 -0.00035 -0.00031 -0.00031 -0.00024 0.00045 0.00066 -0.00111 0.00046 0.00066 -0.00111 -0.00078 0.00040 0.00038 -0.00078 0.00040 0.00038 -0.00053 -0.00110 0.00164 -0.00054 -0.00110 0.00164 0.00032 -0.00003 -0.00029 0.00033 -0.00003 -0.00030 0.00037 -0.00129 0.00092 0.00038 -0.00130 0.00092 -0.00048 0.00041 0.00007 -0.00048 0.00041 0.00007 -0.00082 0.00111 -0.00029 -0.00082 0.00111 -0.00029 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 3.47926 3.47923 2.68149 2.69039 2.68623 2.69039 2.68623 2.74811 2.69592 2.74811 2.69592 2.64953 2.64953 2.63418 2.07227 2.07227 2.66842 2.07075 2.66842 2.07075 2.70235 2.06758 2.70235 2.06758 2.07086 2.07087 1.57101 2.13041 2.00076 2.15201 2.13041 2.00076 2.15202 2.02536 2.03655 2.22127 2.02537 2.03654 2.22127 1.92612 2.26878 2.08829 1.92613 2.26877 2.08829 2.12741 2.06851 2.08726 2.12741 2.06851 2.08726 2.09289 2.09822 2.09207 2.09289 2.09822 2.09208 2.05457 2.13323 2.09539 2.05457 2.13323 2.09538 2.14206 2.07863 2.06250 2.14206 2.07863 2.06250 0.00001 -3.14159 -0.00001 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00001 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 0.00001 -3.14158 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000903 0.000162 0.002909 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.545301e-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 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 6 7 3 4 6 5 7 8 10 9 11 12 13 9 16 17 14 18 15 19 14 20 15 21 22 23 1.8403 1.8403 1.4189 1.4239 1.4226 1.4239 1.4226 1.4543 1.4264 1.4543 1.4264 1.4022 1.4022 1.3937 1.0967 1.0967 1.4124 1.096 1.4124 1.096 1.4297 1.0943 1.4297 1.0943 1.096 1.096 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 3 3 4 2 2 5 2 2 8 3 3 9 1 1 2 1 1 3 4 4 9 5 5 8 4 4 14 5 5 15 6 6 14 7 7 15 10 10 12 11 11 13 1 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 7 4 6 6 5 7 7 8 10 10 9 11 11 2 12 12 3 13 13 9 16 16 8 17 17 14 18 18 15 19 19 14 20 20 15 21 21 12 22 22 13 23 23 90.0264 122.0379 114.5974 123.3647 122.0373 114.5973 123.3654 116.0893 116.6628 127.2479 116.0898 116.6625 127.2477 110.3889 130.0545 119.5567 110.39 130.054 119.556 121.8731 118.519 119.6079 121.8726 118.5189 119.6084 119.8926 120.2934 119.814 119.8922 120.2936 119.8142 117.7457 122.2013 120.0529 117.7461 122.2014 120.0525 122.7775 119.0333 118.1892 122.7778 119.0328 118.1894 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 7 7 6 6 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 1 1 2 2 1 1 3 3 4 4 16 16 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 1 1 1 1 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 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 7 7 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 2 12 3 13 5 7 5 7 8 10 8 10 1 12 1 12 9 11 9 11 1 13 1 13 9 16 9 16 14 18 14 18 8 17 8 17 15 19 15 19 14 20 14 20 15 21 15 21 5 17 5 17 12 22 12 22 13 23 13 23 10 22 10 22 11 23 11 -0.0003 -179.999 -0.0001 -179.9979 0.0008 -180.0003 -179.9997 -0.0008 -0.0005 -180.0 -180.0 0.0005 0.0007 179.9995 180.0003 -0.0009 -0.0009 180.0011 180.0003 0.0023 0.0005 179.9986 -180.0006 -0.0025 0.0004 -180.0008 179.9999 -0.0014 0.0 -179.9994 180.0005 0.0011 0.0009 180.0011 179.9987 -0.0011 -0.0011 -180.0005 -179.9989 0.0017 -180.0006 -0.0006 0.0009 180.0008 179.9992 -0.0022 0.0015 -179.9998 -0.0007 -180.0009 180.0006 0.0003 0.0 -180.0015 179.9994 -0.0021 0.0002 180.001 179.9997 0.0004 -0.0005 180.001 -180.0004 0.0011 -0.0004 -180.0012 -179.9991 -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 = 0.0|-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 0 200.2147999999999 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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/rA:23SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s1s2;s1s3;s4;s5s8;s4;s5;s6;s7;s10s12;s11s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.556132 0.000000 2.556173 1.428400 0.000000 3.919232 1.410363 2.514887 0.000000 3.919154 2.514933 1.410281 3.035400 0.000000 1.727617 1.383865 2.348079 2.444673 3.690881 0.000000 1.727330 2.347995 1.384009 3.690871 2.444783 2.518900 0.000000 4.859021 2.351502 2.752763 1.436237 2.533012 3.663772 4.127506 0.000000 4.858878 2.752711 2.351302 2.532877 1.436210 4.127330 3.663772 1.434100 0.000000 4.515445 2.418232 3.767237 1.413460 4.441854 2.805775 4.752629 2.590920 3.884608 0.000000 4.515327 3.767193 2.418140 4.441751 1.413349 4.752629 2.805936 3.884608 2.590815 5.841700 0.000000 2.841449 2.416349 3.663582 2.837122 4.915586 1.404941 3.917321 4.258080 5.073797 2.444084 6.081504 0.000000 2.841391 3.663595 2.416429 4.915618 2.837070 3.917521 1.405116 5.073929 4.257993 6.081608 2.444062 5.308700 0.000000 4.085651 2.769733 4.192784 2.432751 5.193556 2.415177 4.827538 3.817258 4.951593 1.395685 6.516746 1.405287 6.228836 0.000000 4.085619 4.192869 2.769833 5.193624 2.432771 4.827734 2.415441 4.951762 3.817263 6.516903 1.395763 6.228873 1.405287 6.936500 0.000000 5.899170 3.355377 3.841472 2.176994 3.489243 4.588331 5.217638 1.090229 2.168322 2.879690 4.754092 4.966857 6.137869 4.251222 5.921529 0.000000 5.899108 3.841507 3.355263 3.489165 2.177007 5.217550 4.588431 2.168277 1.090317 4.754141 2.879609 6.137820 4.966818 5.921432 4.251242 2.449500 0.000000 5.600554 3.410471 4.673726 2.172293 5.140171 3.892280 5.758459 2.900302 4.320305 1.086563 6.553384 3.423307 7.048053 2.154244 7.364484 2.766426 5.016602 0.000000 5.600453 4.673662 3.410357 5.140000 2.172168 5.758429 3.892461 4.320194 2.900152 6.553325 1.086583 7.047928 3.423323 7.364284 2.154329 5.016449 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-114.2247 0.0118 0.0002 -0.0064 -0.0029 -0.0056 -0.0026 -564.8501 -485.5415 -286.6387 -0.0039 -0.0030 -0.0023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.2147999999999 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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/rA:23SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s1s2;s1s3;s4;s5s8;s4;s5;s6;s7;s10s12;s11s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.689708 0.000000 2.689695 1.418906 0.000000 4.073911 1.423866 2.486802 0.000000 4.073896 2.486795 1.423867 2.929559 0.000000 1.840303 1.422562 2.391091 2.505800 3.728960 0.000000 1.840268 2.391090 1.422561 3.728963 2.505807 2.603156 0.000000 5.084500 2.442102 2.818043 1.454343 2.489566 3.784174 4.236501 0.000000 5.084499 2.818041 2.442109 2.489569 1.454345 4.236501 3.784183 1.393667 0.000000 4.666469 2.425863 3.751223 1.426405 4.351744 2.847629 4.809239 2.580885 3.834345 0.000000 4.666448 3.751221 2.425865 4.351750 1.426411 4.809242 2.847639 3.834346 2.580890 5.769832 0.000000 2.945204 2.440888 3.689981 2.897504 4.920037 1.402239 4.001982 4.345287 5.138420 2.495049 6.112764 0.000000 2.945165 3.689974 2.440877 4.920034 2.897502 4.001981 1.402237 5.138413 4.345286 6.112755 2.495049 5.397135 0.000000 4.210203 2.769682 4.185843 2.457178 5.135651 2.424210 4.893677 3.839083 4.941002 1.412425 6.484560 1.429660 6.285790 0.000000 4.210166 4.185834 2.769672 5.135647 2.457175 4.893675 2.424212 4.940995 3.839081 6.484551 1.412423 6.285790 1.429658 6.942059 0.000000 6.116750 3.436557 3.914725 2.200203 3.478276 4.689455 5.332912 1.096695 2.157620 2.846504 4.732489 5.026909 6.216134 4.242126 5.932407 0.000000 6.116742 3.914720 3.436560 3.478279 2.200201 5.332909 4.689461 2.157623 1.096692 4.732488 2.846504 6.216139 5.026905 5.932412 4.242121 2.477344 0.000000 5.761569 3.431878 4.666706 2.193827 5.045807 3.943157 5.821971 2.867302 4.247808 1.095957 6.470428 3.477807 7.080513 2.176078 7.325458 2.696778 4.973202 0.000000 5.761547 4.666704 3.431881 5.045813 2.193833 5.821974 3.943166 4.247813 2.867308 6.470429 1.095956 7.080522 3.477807 7.325468 2.176077 4.973205 2.696781 7.047922 0.000000 3.206187 3.449777 4.580447 3.991302 5.888690 2.190706 4.632139 5.439583 6.205412 3.475268 6.999896 1.094301 5.977760 2.192807 7.016441 6.106543 7.289879 4.363444 8.008693 0.000000 3.206151 4.580445 3.449769 5.888690 3.991299 4.632145 2.190706 6.205407 5.439583 6.999892 3.475264 5.977766 1.094301 7.016447 2.192801 7.289876 6.106538 8.008689 4.363438 6.398980 0.000000 5.108903 3.865699 5.281515 3.444989 6.213445 3.410588 5.949109 4.739206 5.931316 2.167669 7.573756 2.173839 7.347571 1.096018 8.035139 4.969674 6.878163 2.489249 8.397909 2.495499 8.039459 0.000000 5.108866 5.281507 3.865689 6.213442 3.444985 5.949107 3.410590 5.931308 4.739203 7.573747 2.167661 7.347572 2.173840 8.035140 1.096019 6.878156 4.969667 8.397899 2.489241 8.039454 2.495494 9.127293 0.000000 0.9234960 0.5806977 0.3565179 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= 172 172 172 172 172 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 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= 6105 NPrTT= 31214 LenC2= 5684 LenP2D= 19640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -935.309008529265 -935.368414105196 -0.059405575930 -935.529306779927 -0.160892674731 -935.531010431406 -0.001703651479 -935.550117554176 -0.019107122770 -935.551269010439 -0.001151456264 -935.551340394866 -0.000071384427 -935.551347642962 -0.000007248096 -935.551348893783 -0.000001250821 -935.551395327207 -0.000046433424 -935.551395580204 -0.000000252997 -935.551395528612 0.000000051592 -935.551395646760 -0.000000118148 -935.551395652621 -0.000000005861 -935.551395652829 -0.000000000208 -935.551395652876 -0.000000000047 -935.551395652920 -0.000000000044 -935.551395653 17 9.325824992797e+02 -4.173324156339e+03 1.315386530968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57867565e-04 3.17059629e-01 -1.42092734e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000089357 -0.080143010 0.000003789 -0.012025419 0.016157794 -0.000001336 0.012031741 0.015918389 0.000022987 -0.016108278 0.001217460 0.000002296 0.016180857 0.001241309 -0.000026554 0.034682023 0.000532653 0.000007554 -0.034893011 0.000750665 -0.000024472 -0.028547798 0.015562755 0.000017777 0.028515955 0.015707370 -0.000001325 -0.000261758 0.014617124 -0.000027577 0.000128046 0.014580990 0.000014238 -0.006841519 -0.011658374 -0.000019554 0.006959253 -0.011669568 0.000012030 0.005715862 -0.000719533 0.000029796 -0.005648766 -0.000686097 -0.000002723 0.000746917 0.005517718 -0.000003380 -0.000729036 0.005467182 -0.000001555 0.003463139 0.005328017 0.000005161 -0.003460525 0.005315523 -0.000000603 0.002618542 -0.005511234 0.000001403 -0.002624798 -0.005513484 -0.000000627 0.005236553 -0.001016803 -0.000004860 -0.005227336 -0.000996845 -0.000002467 0.080143010 0.013947068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -935.571789579427 -935.571915940228 -0.000126360801 -935.571895625131 0.000020315096 -935.571939916493 -0.000044291362 -935.571942048324 -0.000002131831 -935.571991777221 -0.000049728897 -935.571992021501 -0.000000244279 -935.571991929791 0.000000091710 -935.571992076099 -0.000000146308 -935.571992082489 -0.000000006390 -935.571992082911 -0.000000000422 -935.571992082943 -0.000000000032 -935.571992082953 -0.000000000010 -935.571992083 13 9.316984946807e+02 -4.139377821077e+03 1.298984723423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 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 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 -88.113844 -9.946103 -9.946087 -9.925688 -9.925665 -9.919857 -9.919847 -9.918135 -9.917845 -9.917831 -9.917467 -9.916590 -9.916583 -9.912535 -9.912526 -7.714529 -5.737121 -5.732548 -5.724659 -0.831411 -0.780127 -0.763848 -0.730407 -0.696385 -0.677416 -0.660261 -0.644611 -0.573933 -0.573214 -0.546014 -0.533545 -0.488667 -0.471916 -0.447853 -0.437882 -0.423463 -0.403766 -0.386495 -0.383782 -0.379662 -0.377304 -0.360526 -0.352911 -0.328376 -0.327983 -0.308084 -0.306535 -0.300171 -0.299268 -0.269379 -0.250306 -0.230334 -0.211223 -0.188296 -0.080426 -0.061557 -0.030032 -0.014463 -0.012066 0.019671 0.029520 0.083995 0.107664 0.108194 0.114599 0.116315 0.129941 0.134966 0.141438 0.148865 0.165374 0.175836 0.202156 0.208918 0.216645 0.218098 0.227597 0.238301 0.239761 0.248662 0.256508 0.276654 0.279315 0.294143 0.297316 0.320350 0.324766 0.325849 0.332150 0.336436 0.340116 0.346566 0.348452 0.361800 0.363229 0.365870 0.367882 0.385228 0.389921 0.394339 0.402265 0.406427 0.422721 0.424306 0.426979 0.435598 0.435796 0.458793 0.463937 0.466953 0.489506 0.492998 0.510296 0.537762 0.548263 0.584609 0.591754 0.592459 0.598336 0.601811 0.610789 0.632147 0.653639 0.658617 0.675861 0.687797 0.690989 0.721269 0.786995 0.789805 0.819781 0.830693 0.875047 0.920296 0.923138 0.933257 0.967039 0.982852 0.984900 1.002147 1.015967 1.025007 1.113231 1.118802 1.134424 1.159422 1.168002 1.187539 1.196194 1.231705 1.261816 1.286740 1.410514 1.418900 1.440453 5.097713 5.129818 5.243816 7.545094 22.237850 22.471941 22.496021 22.561942 22.580395 22.582052 22.615691 22.663411 22.680092 22.686980 22.743841 22.750971 22.775834 22.836703 191.824640 121.095947 15.952348 15.954108 15.952266 15.954758 15.954914 15.955991 15.949218 15.949261 15.955023 15.955276 15.956137 15.956854 15.954471 15.955511 18.393461 17.454782 17.460566 17.472941 1.537269 1.503700 1.659744 1.555685 1.649823 1.867030 1.692055 1.835674 1.541951 1.524144 1.585883 1.501586 1.553399 1.197840 1.310402 1.213756 1.474627 1.437266 1.568197 1.306707 0.930752 1.413557 1.317386 1.464586 0.972544 1.472107 1.133288 1.592654 1.557580 1.839735 1.102842 1.147831 1.461139 1.234050 1.458625 1.410547 1.502911 1.536093 1.993758 1.470759 1.582174 2.509453 1.737729 1.201681 1.138258 1.261452 1.183486 1.237278 1.155728 1.314672 1.871632 1.448495 1.381696 1.135134 1.173404 1.257531 1.218338 1.267316 1.086382 1.192439 1.131112 1.271439 1.488821 1.322826 1.709420 1.339710 1.455743 1.805829 1.357157 1.903266 1.717071 2.172366 2.023589 1.385757 2.044166 1.448318 1.448259 1.526928 1.557713 2.186870 1.577504 2.194270 2.351037 1.513354 1.478391 2.273048 2.483940 2.101578 2.204402 2.052122 1.509709 1.561400 1.782375 2.512621 2.750780 1.678624 1.535390 2.050161 2.444779 2.494958 3.231878 2.480135 2.346405 2.361328 3.256406 2.176661 3.229042 2.536805 2.541946 2.305696 2.156607 2.351280 2.377969 2.452460 2.825936 3.008727 2.919445 2.854150 2.937416 2.981960 2.895216 2.871621 3.038958 3.003622 2.636807 2.959464 2.587587 3.072296 2.973927 2.776252 2.692442 3.048861 3.056675 2.832751 2.920758 2.873085 13.838073 13.883351 13.865374 29.855105 57.411154 57.409008 57.407227 57.401196 57.404910 57.403018 57.410127 57.405182 57.397100 57.408170 57.395190 57.390074 57.386962 57.390740 495.415263 9.316984946807D+02 PT650S Fri May 5 14:40:30 2017 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 S C C C C C C C C C C C C C C H H H H H H H H 0.332297 0.194821 0.195016 0.526729 0.526839 -0.407222 -0.407597 -0.468965 -0.468799 -0.447288 -0.447238 -0.307539 -0.307366 -0.221306 -0.221367 0.232887 0.232809 0.249911 0.249896 0.249363 0.249334 0.232391 0.232393 0.00000 -9.91986 -9.91985 -9.91813 -9.91784 -9.91783 -9.91747 -9.91659 -9.91658 -9.91254 -9.91253 -7.71453 -5.73712 -5.73255 -5.72466 -0.83141 -0.78013 -0.76385 -0.73041 -0.69638 -0.67742 -0.66026 -0.64461 -0.57393 -0.57321 -0.54601 -0.53354 -0.48867 -0.47192 -0.44785 -0.43788 -0.42346 -0.40377 -0.38650 -0.38378 -0.37966 -0.37730 -0.36053 -0.35291 -0.32838 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74106 1.22730 0.97871 1.00592 1.08792 0.86391 1.78869 1.79673 1.80934 0.21213 0.21086 0.20925 0.57687 0.68139 0.83774 0.31611 0.52695 0.90143 1.17426 0.81364 0.75001 0.45189 0.92966 0.91714 0.79943 -0.00603 -0.26165 0.20813 1.17426 0.81364 0.75001 0.45189 0.92965 0.91714 0.79943 -0.00603 -0.26164 0.20813 1.17434 0.81384 0.75654 0.42817 0.92703 0.91144 0.77409 -0.16819 -0.32240 0.20082 1.17434 0.81384 0.75654 0.42817 0.92703 0.91144 0.77409 -0.16818 -0.32241 0.20082 1.17440 0.81377 0.73694 0.71717 0.91689 0.85392 0.80950 0.03334 0.01433 0.27476 1.17440 0.81377 0.73694 0.71717 0.91690 0.85393 0.80950 0.03334 0.01433 0.27476 1.17439 0.81401 0.75085 0.55999 0.92520 0.92220 0.75753 0.17280 0.12523 0.25321 1.17439 0.81401 0.75085 0.55999 0.92520 0.92221 0.75753 0.17280 0.12523 0.25321 1.17437 0.81404 0.74972 0.55509 0.91399 0.93166 0.76844 0.07542 0.20321 0.25797 1.17437 0.81404 0.74972 0.55509 0.91399 0.93166 0.76844 0.07542 0.20321 0.25798 1.17436 0.81412 0.74886 0.55524 0.90508 0.93644 0.77612 0.04151 0.13677 0.23459 1.17436 0.81412 0.74886 0.55523 0.90508 0.93644 0.77613 0.04150 0.13676 0.23458 1.17442 0.81416 0.75552 0.52586 0.93709 0.90439 0.75670 0.15353 -0.04686 0.24983 1.17442 0.81416 0.75552 0.52586 0.93709 0.90439 0.75670 0.15353 -0.04686 0.24983 0.51455 0.24877 0.51455 0.24877 0.51482 0.24252 0.51482 0.24252 0.51395 0.23969 0.51395 0.23969 0.51534 0.26000 0.51534 0.26000 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 S C C C C C C C C C C C C C C H H H H H H H H 0.227682 0.223534 0.223529 0.504322 0.504316 -0.345020 -0.345029 -0.455411 -0.455415 -0.443911 -0.443913 -0.323075 -0.323065 -0.224639 -0.224635 0.236679 0.236681 0.242660 0.242660 0.246360 0.246359 0.224666 0.224665 0.00000 2.46946037e-05 4.64064211e-01 -5.64053410e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 1.1795 0.0000 1.1795 -76.7518 -84.6946 -100.4390 -0.0002 0.0001 0.0000 10.5433 2.6005 -13.1439 -0.0002 0.0001 0.0000 0.0013 78.3212 -0.0046 0.0009 12.6713 -0.0015 0.0003 18.9391 -0.0013 0.0002 -2141.6005 -1484.8938 -116.0942 0.0036 -0.0063 0.0011 0.0081 -0.0085 0.0095 -575.8073 -489.2931 -308.4732 0.0020 -0.0013 0.0023 0 -935.5719921 7.152E-9 3.377E-4 7.8387039,1.9334317,-9.7721355,-0.0001448,0.0000897,-0.0000224 C01 [X(C14H8S1)] 0.0000247 0.4640642 -0.0000056 @ 0.000007524 -0.000288286 0.000000178 0.000042345 -0.000747707 0.000001162 -0.000039773 -0.000742845 -0.000003481 0.000164421 0.000068356 -0.000001142 -0.000169443 0.000068633 0.000004096 0.000100543 0.001437450 -0.000001701 -0.000106735 0.001443186 0.000003519 0.000218585 -0.000160225 0.000001788 -0.000217594 -0.000165945 -0.000000727 0.000330881 -0.000463185 0.000001242 -0.000325126 -0.000462562 -0.000001556 -0.000191379 -0.000563104 0.000000541 0.000188343 -0.000564190 -0.000002409 0.000244607 0.000572407 -0.000001758 -0.000247285 0.000572510 -0.000000558 -0.000073571 -0.000032616 -0.000000560 0.000073158 -0.000030897 -0.000000336 -0.000195999 0.000002984 -0.000000707 0.000195724 0.000003569 0.000000081 -0.000042656 0.000112093 0.000000052 0.000043147 0.000112062 0.000000477 -0.000116536 -0.000085462 0.000001116 0.000116817 -0.000086224 0.000000684 200.2147999999999 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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/rA:23SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s1s2;s1s3;s4;s5s8;s4;s5;s6;s7;s10s12;s11s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000035463 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C14H8S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.2147999999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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/rA:23SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s1s2;s1s3;s4;s5s8;s4;s5;s6;s7;s10s12;s11s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3540.inp" -scrdir="/scratch/" chk=000035463-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 000035463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001443 0.000338 0.003874 0.001173 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -7.259234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.1226070560 174 404 174 54 54 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 0 200.2147999999999 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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/rA:23SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s1s2;s1s3;s4;s5s8;s4;s5;s6;s7;s10s12;s11s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.689708 0.000000 2.689694 1.418906 0.000000 4.073911 1.423867 2.486802 0.000000 4.073897 2.486795 1.423868 2.929560 0.000000 1.840303 1.422562 2.391091 2.505801 3.728961 0.000000 1.840269 2.391090 1.422560 3.728963 2.505807 2.603157 0.000000 5.084500 2.442101 2.818043 1.454343 2.489566 3.784174 4.236501 0.000000 5.084499 2.818041 2.442110 2.489570 1.454345 4.236501 3.784183 1.393667 0.000000 4.666468 2.425863 3.751223 1.426405 4.351745 2.847629 4.809239 2.580885 3.834345 0.000000 4.666449 3.751222 2.425866 4.351751 1.426411 4.809243 2.847639 3.834346 2.580890 5.769832 0.000000 2.945203 2.440887 3.689981 2.897504 4.920037 1.402238 4.001982 4.345286 5.138420 2.495049 6.112764 0.000000 2.945165 3.689974 2.440877 4.920034 2.897501 4.001981 1.402237 5.138412 4.345286 6.112755 2.495049 5.397134 0.000000 4.210202 2.769682 4.185843 2.457178 5.135651 2.424210 4.893678 3.839082 4.941002 1.412425 6.484560 1.429660 6.285790 0.000000 4.210166 4.185834 2.769672 5.135648 2.457175 4.893675 2.424211 4.940995 3.839081 6.484550 1.412423 6.285789 1.429658 6.942059 0.000000 6.116750 3.436557 3.914725 2.200202 3.478276 4.689455 5.332912 1.096695 2.157619 2.846504 4.732489 5.026908 6.216133 4.242125 5.932406 0.000000 6.116742 3.914720 3.436560 3.478279 2.200201 5.332909 4.689461 2.157623 1.096692 4.732487 2.846504 6.216139 5.026905 5.932412 4.242122 2.477344 0.000000 5.761569 3.431879 4.666706 2.193827 5.045807 3.943157 5.821972 2.867302 4.247808 1.095958 6.470428 3.477808 7.080513 2.176079 7.325458 2.696778 4.973201 0.000000 5.761547 4.666704 3.431881 5.045813 2.193833 5.821974 3.943166 4.247812 2.867307 6.470429 1.095956 7.080521 3.477806 7.325467 2.176077 4.973205 2.696781 7.047922 0.000000 3.206187 3.449777 4.580447 3.991302 5.888690 2.190706 4.632139 5.439583 6.205412 3.475268 6.999896 1.094301 5.977760 2.192807 7.016441 6.106543 7.289879 4.363445 8.008693 0.000000 3.206152 4.580445 3.449769 5.888691 3.991299 4.632145 2.190706 6.205407 5.439583 6.999891 3.475264 5.977766 1.094301 7.016447 2.192801 7.289876 6.106538 8.008689 4.363438 6.398980 0.000000 5.108903 3.865698 5.281515 3.444989 6.213446 3.410588 5.949109 4.739206 5.931316 2.167669 7.573756 2.173839 7.347571 1.096019 8.035139 4.969674 6.878163 2.489249 8.397908 2.495499 8.039459 0.000000 5.108867 5.281507 3.865690 6.213443 3.444985 5.949108 3.410590 5.931309 4.739203 7.573748 2.167662 7.347572 2.173840 8.035140 1.096020 6.878156 4.969668 8.397899 2.489241 8.039455 2.495494 9.127293 0.000000 C14H8S 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 0 200.2147999999999 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/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/rA:23SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s1s2;s1s3;s4;s5s8;s4;s5;s6;s7;s10s12;s11s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9234960 0.5806977 0.3565179 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= 6105 NPrTT= 31214 LenC2= 5684 LenP2D= 19640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -935.337994467209 -935.378118948735 -0.040124481526 -935.548923217878 -0.170804269143 -935.548517932618 0.000405285261 -935.570310258288 -0.021792325670 -935.571843869660 -0.001533611372 -935.571931922750 -0.000088053089 -935.571941805760 -0.000009883010 -935.571991708791 -0.000049903031 -935.571991551421 0.000000157370 -935.571991923727 -0.000000372306 -935.571992069472 -0.000000145745 -935.571992085292 -0.000000015820 -935.571992085436 -0.000000000144 -935.571992085471 -0.000000000036 -935.571992085480 -0.000000000009 -935.571992085 16 9.316984949605e+02 -4.139377808924e+03 1.298984714822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594526. 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= 15225 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= 9.00D-15 1.39D-09 XBig12= 9.73D+02 2.33D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.00D-15 1.39D-09 XBig12= 1.30D+02 1.74D+00. 69 vectors produced by pass 2 Test12= 9.00D-15 1.39D-09 XBig12= 1.78D+00 1.82D-01. 69 vectors produced by pass 3 Test12= 9.00D-15 1.39D-09 XBig12= 1.74D-03 8.16D-03. 61 vectors produced by pass 4 Test12= 9.00D-15 1.39D-09 XBig12= 4.38D-07 7.27D-05. 15 vectors produced by pass 5 Test12= 9.00D-15 1.39D-09 XBig12= 4.49D-11 9.72D-07. 2 vectors produced by pass 6 Test12= 9.00D-15 1.39D-09 XBig12= 6.27D-15 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 354 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.002 0.000 188.303 -0.001 -0.001 61.060 612.866 0.001 443.280 -0.003 -0.004 91.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1213.400S Fri May 5 14:45:57 2017 -88.11384 -9.94610 -9.94609 -9.92569 -9.92567 -9.91986 -9.91985 -9.91814 -9.91784 -9.91783 -9.91747 -9.91659 -9.91658 -9.91254 -9.91253 -7.71453 -5.73712 -5.73255 -5.72466 -0.83141 -0.78013 -0.76385 -0.73041 -0.69638 -0.67742 -0.66026 -0.64461 -0.57393 -0.57321 -0.54601 -0.53354 -0.48867 -0.47192 -0.44785 -0.43788 -0.42346 -0.40377 -0.38649 -0.38378 -0.37966 -0.37730 -0.36053 -0.35291 -0.32838 -0.32798 -0.30808 -0.30653 -0.30017 -0.29927 -0.26938 -0.25031 -0.23033 -0.21122 -0.18830 -0.08043 -0.06156 -0.03003 -0.01446 -0.01207 0.01967 0.02952 0.08399 0.10766 0.10819 0.11460 0.11632 0.12994 0.13497 0.14144 0.14886 0.16537 0.17584 0.20216 0.20892 0.21664 0.21810 0.22760 0.23830 0.23976 0.24866 0.25651 0.27665 0.27931 0.29414 0.29732 0.32035 0.32477 0.32585 0.33215 0.33644 0.34012 0.34657 0.34845 0.36180 0.36323 0.36587 0.36788 0.38523 0.38992 0.39434 0.40227 0.40643 0.42272 0.42431 0.42698 0.43560 0.43580 0.45879 0.46394 0.46695 0.48951 0.49300 0.51030 0.53776 0.54826 0.58461 0.59175 0.59246 0.59834 0.60181 0.61079 0.63215 0.65364 0.65862 0.67586 0.68780 0.69099 0.72127 0.78699 0.78980 0.81978 0.83069 0.87505 0.92030 0.92314 0.93326 0.96704 0.98285 0.98490 1.00215 1.01597 1.02501 1.11323 1.11880 1.13442 1.15942 1.16800 1.18754 1.19619 1.23170 1.26182 1.28674 1.41051 1.41890 1.44045 5.09771 5.12982 5.24382 7.54509 22.23785 22.47194 22.49602 22.56194 22.58039 22.58205 22.61569 22.66341 22.68009 22.68698 22.74384 22.75097 22.77583 22.83670 191.82464 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 S C C C C C C C C C C C C C C H H H H H H H H 0.227682 0.223533 0.223528 0.504323 0.504317 -0.345019 -0.345028 -0.455411 -0.455415 -0.443911 -0.443914 -0.323074 -0.323065 -0.224640 -0.224635 0.236679 0.236681 0.242660 0.242661 0.246360 0.246359 0.224666 0.224665 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 S C C C C C C C C C C C C C C 0.227682 0.223533 0.223528 0.504323 0.504317 -0.345019 -0.345028 -0.218732 -0.218733 -0.201251 -0.201253 -0.076715 -0.076707 0.000027 0.000030 0.00000 1.90848119e-05 -4.64063284e-01 5.76460577e-06 2.58002084e+02 2.45560812e-04 1.88302706e+02 -1.01860991e-03 -1.41175511e-03 6.10597717e+01 -7.2529 -0.0019 -0.0014 -0.0009 10.7805 12.5099 102.4994 179.7102 189.0426 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 102.4994 179.7097 189.0422 244.7024 287.0040 313.4906 390.7457 407.8040 427.2820 483.8298 487.0387 490.7696 506.8308 532.3325 565.7038 568.8254 627.3855 653.4441 712.5286 720.5027 765.7308 768.3929 775.1159 827.7609 842.9703 876.3377 899.1456 907.6479 926.2496 969.5861 975.8974 985.0917 996.7086 1040.4539 1061.2870 1116.5276 1164.3187 1165.4773 1197.4748 1213.4711 1235.2966 1236.3366 1327.1647 1383.4888 1390.4258 1407.7516 1422.0851 1429.1200 1482.5196 1486.8039 1496.0492 1572.9201 1584.8699 1605.2435 1629.9182 3120.9023 3128.7010 3129.0149 3144.7628 3146.7839 3147.3370 3163.8977 3164.2910 5.0456 4.1164 6.3311 3.8564 4.9952 5.3515 11.6727 8.8808 3.8610 5.7452 3.7452 9.2583 5.0358 3.9668 7.0140 3.3491 4.2366 7.7378 6.2937 2.9659 1.2397 5.9609 1.3508 4.4799 1.5790 6.6477 1.4165 1.4635 5.4265 1.3290 1.3543 1.3976 6.8673 2.1185 1.8621 2.1589 1.3181 1.2773 1.4271 1.8078 2.1390 1.5096 2.3991 5.7227 2.3254 2.0759 6.7497 2.3596 8.9502 3.4189 4.7981 8.0941 6.3785 7.6135 8.3149 1.0864 1.0864 1.0864 1.0968 1.0927 1.0930 1.0977 1.0977 0.0312 0.0783 0.1333 0.1361 0.2424 0.3099 1.0500 0.8702 0.4153 0.7924 0.5234 1.3138 0.7622 0.6623 1.3225 0.6385 0.9825 1.9466 1.8826 0.9071 0.4283 2.0736 0.4782 1.8085 0.6611 3.0079 0.6747 0.7103 2.7430 0.7361 0.7599 0.7991 4.0195 1.3512 1.2357 1.5857 1.0528 1.0222 1.2057 1.5684 1.9231 1.3595 2.4897 6.4536 2.6488 2.4239 8.0424 2.8394 11.5900 4.4528 6.3271 11.7987 9.4397 11.5589 13.0149 6.2344 6.2654 6.2672 6.3909 6.3753 6.3789 6.4742 6.4756 2.6226 0.0000 7.9601 0.7269 0.0000 4.4707 1.7301 0.8532 0.0000 0.5041 1.1403 0.2964 0.2019 0.3090 4.2782 0.0000 0.0000 0.5465 0.5482 45.6650 49.5968 1.3537 0.0000 0.0000 100.7147 4.5886 0.0000 10.8769 24.0941 0.0000 4.0110 0.0000 1.6561 0.0092 12.7688 1.3260 0.3148 0.3923 15.2443 0.8810 10.2830 0.6979 7.1553 3.7920 13.5706 12.7072 0.0001 27.1770 0.3172 0.5269 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