Gaussian 09 GINC-KIMIK2080 CBGUSER 000142380 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2s5;s3;s4s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11456.inp" -scrdir="/scratch/" chk=000142380.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 2 3 5 9 4 6 10 4 7 11 8 12 6 13 14 15 16 8 17 18 1.5361 1.5347 1.533 1.0909 1.5346 1.5328 1.091 1.5376 1.512 1.0915 1.5119 1.0914 1.5373 1.0946 1.0952 1.0953 1.0947 1.347 1.0847 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 4 4 7 2 2 2 3 3 8 1 1 1 6 6 13 2 2 2 5 5 15 3 3 8 4 4 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 3 5 9 5 9 9 4 6 10 6 10 10 4 7 11 7 11 11 3 8 12 8 12 12 6 13 14 13 14 14 5 15 16 15 16 16 8 17 17 7 18 18 90.0192 90.019 117.9086 113.5074 119.6549 118.2792 90.0368 90.0259 117.9119 113.475 119.6711 118.2752 89.9758 114.3687 119.7185 86.3886 117.6838 119.4512 89.9682 114.3986 119.7162 86.3838 117.686 119.4325 89.9744 115.5338 113.7252 114.8808 113.5962 108.4019 89.9805 113.7439 115.5403 113.6002 114.8561 108.394 93.6053 132.7637 133.6309 93.6223 132.7697 133.608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 3 9 9 9 1 1 1 6 6 6 10 10 10 1 1 1 4 4 4 10 10 10 1 1 1 7 7 7 11 11 11 1 1 4 4 11 11 2 2 3 3 12 12 1 1 1 13 13 13 14 14 14 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 4 6 10 4 6 10 4 6 10 4 7 11 4 7 11 4 7 11 6 13 14 6 13 14 6 13 14 3 8 12 3 8 12 3 8 12 5 15 16 5 15 16 5 15 16 2 8 12 2 8 12 2 8 12 8 17 8 17 8 17 7 18 7 18 7 18 2 15 16 2 15 16 2 15 16 4 18 4 18 0.0745 -113.4005 124.1669 113.5819 0.1069 -122.3257 -123.9862 122.5388 0.1062 -0.0744 -86.0982 122.25 -90.1034 -176.1272 32.221 122.5276 36.5037 -115.1481 -0.1066 -117.8853 115.809 89.9225 -27.8562 -154.1619 -122.2253 119.996 -6.3097 -0.0744 85.9398 -122.3954 89.9698 175.984 -32.3512 -122.6981 -36.684 114.9808 -0.1066 -116.0335 117.6491 -90.158 153.9151 27.5977 122.019 6.0921 -120.2253 0.0744 -114.3783 124.096 114.4965 0.0438 -121.4819 -123.954 121.5933 0.0676 88.286 -91.703 -0.0491 179.9619 -119.9805 60.0305 -88.3714 91.6826 -0.0491 -179.9951 119.8772 -60.0688 0.1068 116.163 -118.2529 118.4621 -125.4818 0.1024 -115.9247 0.1314 125.7156 0.0499 179.9952 -179.9612 -0.0159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11826 LenC2= 2323 LenP2D= 8890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 8.26D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00367 0.01023 0.01187 0.01517 0.01656 0.02180 0.02703 0.02958 0.03256 0.03801 0.03948 0.04167 0.04730 0.04991 0.05001 0.05318 0.05675 0.05777 0.06352 0.06401 0.08119 0.08559 0.10802 0.11122 0.11374 0.15067 0.15680 0.15867 0.16987 0.18839 0.22550 0.26177 0.27362 0.28511 0.29003 0.29549 0.31586 0.34213 0.34233 0.34277 0.34306 0.34645 0.34666 0.34704 0.34724 0.35430 0.35437 0.48722 RFO step: Lambda=-2.86844796D-06. 1 2 3 0.00158465 0.00000244 0.00000000 0.00002669 0.00002663 0.00002663 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.01623 2.97464 2.96395 2.08056 2.97440 2.96419 2.08054 3.04397 2.89311 2.08307 2.89314 2.08308 2.96928 2.08829 2.08490 2.08486 2.08831 2.59378 2.06835 2.06835 1.57536 1.56295 2.16724 1.97918 2.03824 2.04846 1.57556 1.56281 2.16713 1.97886 2.03864 2.04834 1.56616 1.99154 2.04717 1.49292 2.15910 2.08224 1.56611 1.99176 2.04714 1.49291 2.15910 2.08211 1.57872 2.00143 1.98053 2.02015 1.98057 1.89087 1.57871 1.98107 2.00088 1.98100 2.01977 1.89085 1.64869 2.30095 2.32891 1.64867 2.30100 2.32893 0.00061 -1.97822 2.15172 1.97977 0.00094 -2.15230 -2.14985 2.15450 0.00125 -0.00060 -1.48397 2.24161 -1.56482 -3.04819 0.67739 2.25370 0.77032 -1.78728 -0.00094 -2.07431 2.02301 1.57143 -0.50194 -2.68780 -2.25130 1.95852 -0.22735 -0.00060 1.48274 -2.24277 1.56355 3.04689 -0.67861 -2.25508 -0.77174 1.78594 -0.00094 -2.02549 2.07185 -1.57347 2.68516 0.49931 2.24915 0.22460 -1.96124 0.00061 -1.99292 2.15147 1.99391 0.00038 -2.13841 -2.15033 2.13933 0.00054 1.53035 -1.51608 -0.00042 -3.04685 -2.20789 1.02887 -1.53111 1.51583 -0.00042 3.04652 2.20700 -1.02924 0.00096 2.02557 -2.05533 2.05798 -2.20059 0.00169 -2.02296 0.00165 2.20393 0.00045 -3.04402 3.04438 -0.00009 -0.00033 0.00014 0.00001 -0.00012 0.00014 0.00000 -0.00012 -0.00014 -0.00003 -0.00020 -0.00003 -0.00021 -0.00027 -0.00014 0.00002 0.00002 -0.00014 -0.00020 -0.00007 -0.00007 0.00003 0.00001 -0.00007 -0.00008 0.00003 0.00005 0.00003 0.00001 -0.00006 -0.00009 0.00003 0.00005 -0.00003 -0.00027 0.00006 -0.00001 -0.00001 0.00018 -0.00003 -0.00026 0.00006 -0.00001 -0.00001 0.00017 -0.00001 -0.00002 0.00002 0.00009 -0.00007 -0.00001 -0.00001 0.00001 -0.00002 -0.00007 0.00009 -0.00001 0.00001 -0.00009 0.00008 0.00001 -0.00009 0.00008 0.00000 0.00008 0.00004 -0.00009 0.00000 -0.00005 -0.00004 0.00005 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00005 0.00000 -0.00009 -0.00008 0.00004 -0.00005 -0.00003 0.00005 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00004 0.00003 0.00005 0.00000 0.00007 0.00009 -0.00004 0.00004 0.00006 -0.00005 0.00003 0.00004 0.00000 0.00025 0.00005 -0.00027 -0.00001 -0.00021 -0.00005 0.00021 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00104 -0.00025 -0.00006 -0.00035 -0.00021 -0.00006 -0.00035 -0.00042 -0.00019 -0.00046 -0.00019 -0.00046 -0.00116 -0.00052 -0.00023 -0.00023 -0.00052 -0.00027 -0.00022 -0.00022 0.00011 -0.00003 0.00067 -0.00171 0.00021 0.00041 0.00009 -0.00001 0.00067 -0.00163 0.00011 0.00044 -0.00010 -0.00249 0.00004 0.00002 0.00045 0.00160 -0.00010 -0.00255 -0.00001 0.00002 0.00047 0.00168 0.00003 0.00037 -0.00028 0.00086 -0.00105 0.00003 0.00001 -0.00033 0.00045 -0.00112 0.00092 0.00004 -0.00002 -0.00031 0.00030 -0.00002 -0.00030 0.00031 0.00011 0.00175 0.00075 -0.00160 0.00003 -0.00097 -0.00067 0.00097 -0.00003 -0.00011 -0.00020 0.00036 -0.00012 -0.00021 0.00035 0.00082 0.00073 0.00129 -0.00003 -0.00112 -0.00124 0.00010 -0.00099 -0.00112 -0.00099 -0.00207 -0.00220 -0.00011 -0.00002 -0.00059 -0.00008 0.00001 -0.00056 -0.00099 -0.00089 -0.00146 -0.00003 0.00128 0.00112 -0.00014 0.00117 0.00101 0.00096 0.00227 0.00211 0.00011 0.00266 0.00030 -0.00238 0.00017 -0.00219 -0.00013 0.00242 0.00006 -0.00005 -0.00139 -0.00019 -0.00153 -0.00125 -0.00260 -0.00034 0.00129 -0.00019 0.00144 0.00093 0.00255 0.00003 -0.00058 -0.00072 0.00070 0.00009 -0.00005 0.00056 -0.00005 -0.00019 0.00020 -0.00140 0.00150 -0.00009 -0.00029 0.00103 0.00024 -0.00006 0.00102 0.00020 -0.00004 0.00005 0.00010 -0.00026 0.00012 -0.00027 0.00008 0.00004 0.00033 0.00035 0.00002 -0.00014 0.00001 -0.00001 0.00006 0.00009 -0.00095 0.00072 -0.00029 0.00030 0.00005 0.00004 -0.00086 0.00052 -0.00014 0.00027 -0.00006 -0.00092 -0.00048 0.00000 0.00027 0.00110 -0.00005 -0.00065 -0.00035 -0.00006 0.00016 0.00085 -0.00010 -0.00038 0.00004 0.00144 -0.00077 -0.00021 -0.00003 0.00001 -0.00042 -0.00067 0.00134 -0.00021 0.00001 -0.00046 0.00032 0.00005 -0.00058 0.00024 -0.00074 -0.00126 -0.00126 -0.00002 -0.00054 -0.00054 0.00002 -0.00050 -0.00050 0.00072 0.00071 0.00081 0.00060 0.00059 0.00069 -0.00050 -0.00051 -0.00041 0.00054 -0.00094 -0.00036 0.00063 -0.00085 -0.00026 0.00150 0.00002 0.00061 0.00072 0.00066 0.00071 0.00079 0.00073 0.00077 0.00177 0.00172 0.00176 0.00054 0.00129 0.00193 0.00047 0.00122 0.00186 -0.00036 0.00040 0.00104 -0.00073 -0.00009 -0.00115 -0.00165 -0.00101 -0.00207 -0.00019 0.00046 -0.00061 0.00114 0.00252 0.00112 0.00250 0.00045 0.00183 0.00114 -0.00180 0.00112 -0.00182 0.00154 -0.00140 -0.00055 -0.00070 -0.00040 -0.00066 -0.00081 -0.00052 -0.00037 -0.00052 -0.00023 -0.00118 0.00191 -0.00266 0.00043 -0.00134 0.00078 0.00017 -0.00042 0.00080 0.00014 -0.00039 -0.00039 -0.00009 -0.00072 -0.00007 -0.00074 -0.00106 -0.00048 0.00010 0.00011 -0.00050 -0.00042 -0.00021 -0.00022 0.00017 0.00006 -0.00032 -0.00096 0.00000 0.00082 0.00014 0.00004 -0.00022 -0.00108 0.00006 0.00082 -0.00017 -0.00339 -0.00038 0.00002 0.00070 0.00277 -0.00015 -0.00317 -0.00031 -0.00004 0.00061 0.00260 -0.00007 -0.00001 -0.00024 0.00230 -0.00181 -0.00017 -0.00002 -0.00032 0.00003 -0.00179 0.00226 -0.00016 -0.00002 -0.00070 0.00071 0.00003 -0.00080 0.00064 -0.00063 0.00046 -0.00054 -0.00159 -0.00051 -0.00150 -0.00063 0.00045 -0.00054 0.00061 0.00051 0.00118 0.00047 0.00038 0.00105 0.00034 0.00025 0.00092 0.00050 -0.00206 -0.00160 0.00073 -0.00184 -0.00138 0.00051 -0.00205 -0.00159 0.00061 0.00064 0.00011 0.00071 0.00074 0.00021 0.00076 0.00079 0.00026 0.00050 0.00258 0.00306 0.00032 0.00240 0.00288 0.00060 0.00267 0.00315 -0.00062 0.00255 -0.00087 -0.00401 -0.00084 -0.00426 -0.00030 0.00286 -0.00055 0.00109 0.00112 0.00094 0.00097 -0.00080 -0.00076 0.00081 -0.00051 0.00094 -0.00039 0.00247 0.00114 -0.00051 -0.00127 -0.00113 0.00005 -0.00071 -0.00057 0.00019 -0.00057 -0.00042 -0.00098 0.00051 -0.00115 0.00034 3.01489 2.97542 2.96413 2.08014 2.97520 2.96432 2.08015 3.04358 2.89301 2.08235 2.89307 2.08235 2.96822 2.08781 2.08500 2.08498 2.08781 2.59337 2.06814 2.06813 1.57553 1.56301 2.16692 1.97822 2.03824 2.04928 1.57571 1.56284 2.16691 1.97778 2.03870 2.04916 1.56599 1.98815 2.04679 1.49294 2.15980 2.08500 1.56596 1.98860 2.04683 1.49288 2.15971 2.08471 1.57865 2.00142 1.98029 2.02245 1.97875 1.89070 1.57869 1.98075 2.00091 1.97921 2.02203 1.89069 1.64867 2.30025 2.32962 1.64870 2.30019 2.32957 -0.00001 -1.97776 2.15119 1.97819 0.00044 -2.15380 -2.15048 2.15495 0.00072 0.00001 -1.48346 2.24279 -1.56434 -3.04781 0.67844 2.25404 0.77057 -1.78636 -0.00043 -2.07636 2.02141 1.57216 -0.50377 -2.68918 -2.25079 1.95647 -0.22894 0.00001 1.48338 -2.24266 1.56426 3.04763 -0.67841 -2.25431 -0.77094 1.78620 -0.00043 -2.02292 2.07490 -1.57315 2.68755 0.50219 2.24975 0.22727 -1.95810 -0.00001 -1.99038 2.15060 1.98991 -0.00046 -2.14267 -2.15063 2.14219 -0.00002 1.53143 -1.51495 0.00051 -3.04587 -2.20869 1.02812 -1.53030 1.51531 0.00051 3.04613 2.20947 -1.02810 0.00044 2.02430 -2.05646 2.05802 -2.20131 0.00112 -2.02277 0.00108 2.20351 -0.00054 -3.04351 3.04323 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000087 0.007506 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.361785e-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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 2 3 5 9 4 6 10 4 7 11 8 12 6 13 14 15 16 8 17 18 1.5961 1.5741 1.5685 1.101 1.574 1.5686 1.101 1.6108 1.531 1.1023 1.531 1.1023 1.5713 1.1051 1.1033 1.1033 1.1051 1.3726 1.0945 1.0945 -DE/DX = -0.0003|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 4 4 7 2 2 2 3 3 8 1 1 1 6 6 13 2 2 2 5 5 15 3 3 8 4 4 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 3 5 9 5 9 9 4 6 10 6 10 10 4 7 11 7 11 11 3 8 12 8 12 12 6 13 14 13 14 14 5 15 16 15 16 16 8 17 17 7 18 18 90.2613 89.5503 124.1737 113.3987 116.7827 117.3681 90.2731 89.5422 124.1677 113.3802 116.8057 117.3612 89.7342 114.1069 117.294 85.5378 123.7075 119.3033 89.7314 114.1197 117.2926 85.5376 123.7075 119.2962 90.4541 114.6735 113.4759 115.7459 113.4781 108.339 90.4533 113.5071 114.6422 113.5031 115.7241 108.3379 94.4629 131.8345 133.4368 94.4617 131.8375 133.4379 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 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 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 3 9 9 9 1 1 1 6 6 6 10 10 10 1 1 1 4 4 4 10 10 10 1 1 1 7 7 7 11 11 11 1 1 4 4 11 11 2 2 3 3 12 12 1 1 1 13 13 13 14 14 14 3 3 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 4 6 10 4 6 10 4 6 10 4 7 11 4 7 11 4 7 11 6 13 14 6 13 14 6 13 14 3 8 12 3 8 12 3 8 12 5 15 16 5 15 16 5 15 16 2 8 12 2 8 12 2 8 12 8 17 8 17 8 17 7 18 7 18 7 18 2 15 16 2 15 16 2 15 16 4 18 4 0.0352 -113.3436 123.2846 113.4327 0.0539 -123.3179 -123.1775 123.4436 0.0718 -0.0344 -85.0255 128.4347 -89.6574 -174.6485 38.8117 129.1273 44.1363 -102.4036 -0.0538 -118.8489 115.9102 90.0363 -28.7589 -153.9997 -128.99 112.2149 -13.026 -0.0344 84.9546 -128.5011 89.5849 174.5739 -38.8817 -129.2063 -44.2173 102.327 -0.0538 -116.0521 118.7081 -90.1534 153.8482 28.6085 128.8671 12.8687 -112.371 0.0349 -114.1861 123.2703 114.2427 0.0217 -122.5218 -123.2046 122.5744 0.0308 87.6824 -86.8648 -0.0242 -174.5714 -126.5027 58.9501 -87.7264 86.8505 -0.0242 174.5526 126.4518 -58.9713 0.0547 116.0567 -117.762 117.9133 -126.0848 0.0966 -115.9073 0.0946 126.276 0.0255 -174.4096 174.43 -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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2s5;s3;s4s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.536100 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 1 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17431 0.81404 0.73211 0.55020 0.85461 0.87310 0.90080 0.03602 0.10641 0.14759 1.17431 0.81404 0.73211 0.55010 0.85462 0.87308 0.90086 0.03674 0.10633 0.14732 1.17429 0.81405 0.73412 0.56680 0.86671 0.87191 0.89957 0.05381 0.10080 0.18082 1.17429 0.81405 0.73414 0.56635 0.86675 0.87202 0.89951 0.05340 0.10112 0.18056 1.17426 0.81424 0.72901 0.61679 0.88412 0.86955 0.92115 0.15873 0.11756 0.23312 1.17426 0.81424 0.72900 0.61671 0.88424 0.86955 0.92108 0.15931 0.11761 0.23219 1.17449 0.81404 0.76163 0.50174 0.86552 0.93211 0.78250 0.14180 0.09691 0.21296 1.17449 0.81404 0.76160 0.50198 0.86557 0.93199 0.78262 0.14192 0.09660 0.21315 0.52373 0.18793 0.52369 0.18830 0.52001 0.21429 0.52002 0.21424 0.51948 0.25295 0.51857 0.25256 0.51858 0.25259 0.51943 0.25289 0.51874 0.23754 0.51872 0.23758 -0.4381 0.0001 -0.0528 0.4412 -47.9274 -48.1138 -47.3528 -0.0038 -0.4745 -0.0015 -0.1294 -0.3158 0.4452 -0.0038 -0.4745 -0.0015 9.3324 -0.0046 1.0566 6.5972 -0.0034 -6.7593 -0.7422 0.0050 -1.0121 -0.0038 -725.1400 -263.7702 -131.0719 -0.0512 -1.1631 -0.0325 -0.0116 5.3544 -0.0008 -152.7779 -147.8701 -60.2722 -0.0287 -1.0917 0.0228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2s5;s3;s4s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.596118 0.000000 1.574111 2.246849 0.000000 2.246993 1.573986 1.610799 0.000000 1.568456 2.228979 2.626564 3.071311 0.000000 2.228907 1.568579 3.070058 2.626282 1.571275 0.000000 2.605818 2.997178 1.530966 2.134198 3.999488 4.260374 0.000000 2.996595 2.605916 2.134206 1.530984 4.260718 3.999404 1.372571 0.000000 1.100984 2.394562 2.291695 3.132688 2.293448 3.116677 2.865882 3.478214 0.000000 2.394491 1.100977 3.133219 2.291846 3.115875 2.293473 3.480075 2.866877 2.832872 0.000000 2.298752 3.131447 1.102312 2.404271 2.852624 3.547156 2.282737 3.016963 2.995573 4.123329 0.000000 3.132034 2.298628 2.404278 1.102321 3.549500 2.852542 3.016605 2.282679 4.123300 2.995290 2.834266 0.000000 2.264582 3.028485 2.756871 3.418381 1.105074 2.280042 4.265326 4.655467 3.022842 4.038719 2.536555 3.691114 0.000000 2.248552 2.994127 3.559807 4.076711 1.103284 2.251097 4.823326 5.159988 2.524431 3.647627 3.784454 4.612058 1.790432 0.000000 2.995472 2.249030 4.076390 3.559328 2.251388 1.103262 5.160810 4.823607 3.650672 2.524726 4.610452 3.783232 3.067100 2.450801 0.000000 3.027068 2.264322 3.414727 2.755297 2.279790 1.105086 4.652986 4.264135 4.038150 3.023352 3.685678 2.535290 2.530947 3.067541 1.790412 0.000000 3.321764 3.953571 2.403568 3.226859 4.768792 5.221402 1.094526 2.268872 3.260693 4.335614 2.936533 4.096059 5.006616 5.470910 6.082293 5.686274 0.000000 3.952758 3.321849 3.226854 2.403612 5.221640 4.769063 2.268881 1.094526 4.333234 3.261622 4.096486 2.936574 5.688851 6.080928 5.471374 5.006403 2.877677 0.000000 4.9987408 1.8536205 1.5669532 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11826 LenC2= 2321 LenP2D= 8844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.13D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.112644814736 -310.157553720521 -0.044908905785 -310.273469734912 -0.115916014390 -310.274664691307 -0.001194956395 -310.276010789113 -0.001346097806 -310.276015026485 -0.000004237372 -310.276015702267 -0.000000675782 -310.276198925566 -0.000183223299 -310.276198926604 -0.000000001038 -310.276199004181 -0.000000077577 -310.276199041404 -0.000000037223 -310.276199042223 -0.000000000819 -310.276199042242 -0.000000000019 -310.276199042243 -0.000000000001 -310.276199042 14 3.093903328202e+02 -1.452436143932e+03 4.666796403338e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13751205. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72351481e-01 5.74284183e-05 -2.07665910e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002357767 -0.022392565 -0.013928561 -0.002149650 0.022492329 -0.013995843 0.008785956 -0.028499131 0.009358714 0.008713089 0.028473492 0.009216964 -0.015290882 -0.013325344 0.002975148 -0.015517755 0.013283513 0.002961488 0.009969097 -0.024570017 0.001688954 0.010182768 0.024603480 0.001635602 0.001792580 -0.010914303 -0.000901681 0.001750134 0.010875137 -0.000862594 -0.001571542 -0.010711986 0.002078166 -0.001551214 0.010712487 0.002079338 0.000080299 -0.004939567 0.004668229 -0.004256635 -0.002845777 -0.001901959 -0.004251403 0.002876027 -0.001853148 0.000147298 0.004902093 0.004638444 0.002779018 -0.004912846 -0.003930429 0.002746608 0.004892978 -0.003926832 0.028499131 0.010847167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -310.289484524227 -310.289655152462 -0.000170628234 -310.289655758347 -0.000000605886 -310.289657012191 -0.000001253843 -310.289824773440 -0.000167761249 -310.289824847695 -0.000000074254 -310.289824848580 -0.000000000886 -310.289824866889 -0.000000018308 -310.289824870506 -0.000000003618 -310.289824870556 -0.000000000050 -310.289824870562 -0.000000000006 -310.289824871 11 3.086526238140e+02 -1.435924387204e+03 4.589023777006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13749853. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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100 1 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17444 0.81407 0.73324 0.57088 0.83682 0.85263 0.88207 0.04349 0.13061 0.15369 1.17444 0.81407 0.73324 0.57089 0.83679 0.85261 0.88212 0.04381 0.13046 0.15380 1.17442 0.81408 0.73489 0.58610 0.85217 0.84913 0.88263 0.04898 0.12737 0.17206 1.17442 0.81408 0.73490 0.58590 0.85217 0.84920 0.88258 0.04890 0.12753 0.17197 1.17434 0.81426 0.72798 0.63076 0.87041 0.85645 0.91332 0.14970 0.11940 0.21112 1.17434 0.81426 0.72798 0.63078 0.87043 0.85644 0.91328 0.15004 0.11947 0.21054 1.17454 0.81408 0.76209 0.51168 0.84910 0.92093 0.78332 0.13342 0.09452 0.22053 1.17454 0.81408 0.76207 0.51180 0.84910 0.92088 0.78338 0.13352 0.09435 0.22062 0.51885 0.22907 0.51885 0.22911 0.51514 0.24253 0.51514 0.24246 0.51449 0.27491 0.51494 0.26291 0.51495 0.26280 0.51448 0.27493 0.51418 0.24728 0.51418 0.24727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.191952 -0.192231 -0.241829 -0.241647 -0.467743 -0.467568 -0.264211 -0.264355 0.252081 0.252039 0.242327 0.242397 0.210605 0.222150 0.222250 0.210586 0.238543 0.238556 0.00000 -2.03200673e-01 3.22653873e-05 -7.62789045e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5165 0.0001 -0.1939 0.5517 -48.3374 -47.1201 -48.1676 -0.0016 -0.9534 -0.0013 -0.4623 0.7549 -0.2926 -0.0016 -0.9534 -0.0013 6.9529 -0.0018 -0.0967 6.1380 0.0009 -8.4010 -0.8672 0.0020 -1.5938 -0.0010 -755.4900 -278.8378 -135.4075 -0.0186 -5.5627 -0.0111 -0.0060 2.1922 -0.0039 -159.2472 -152.7184 -61.1124 -0.0186 -2.2273 0.0186 0 -310.2898249 7.912E-9 2.244E-4 -0.3437452,0.5612565,-0.2175113,-0.0012086,-0.7088443,-0.000969 C01 [X(C8H10)] -0.2032007 0.0000323 -0.0762789 @ 0.000007989 0.000210132 -0.000430254 -0.000010218 -0.000212992 -0.000449383 0.000261216 -0.000091310 0.000748389 0.000226895 0.000099915 0.000711827 0.000076906 0.000244328 0.000317151 0.000097330 -0.000245472 0.000326033 -0.000077296 0.000274958 -0.000342803 -0.000057083 -0.000279691 -0.000284274 0.000034185 0.000151747 0.000051090 0.000039408 -0.000144182 0.000049787 -0.000158357 0.000148672 -0.000166580 -0.000151631 -0.000154887 -0.000167860 -0.000007790 -0.000067799 -0.000192768 -0.000042762 0.000082726 -0.000042903 -0.000040329 -0.000082692 -0.000052652 -0.000014313 0.000066646 -0.000197591 -0.000091265 -0.000011985 0.000058842 -0.000092884 0.000011886 0.000063949 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2s5;s3;s4s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000142380 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2s5;s3;s4s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11807.inp" -scrdir="/scratch/" chk=000142380-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 000142380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000741 0.000226 0.008949 0.003393 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.680399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 358.0795730288 100 232 100 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2s5;s3;s4s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.596118 0.000000 1.574111 2.246849 0.000000 2.246992 1.573985 1.610798 0.000000 1.568457 2.228979 2.626564 3.071311 0.000000 2.228907 1.568579 3.070058 2.626282 1.571275 0.000000 2.605818 2.997178 1.530966 2.134198 3.999488 4.260374 0.000000 2.996595 2.605916 2.134206 1.530983 4.260718 3.999404 1.372571 0.000000 1.100984 2.394562 2.291695 3.132688 2.293447 3.116677 2.865882 3.478214 0.000000 2.394491 1.100977 3.133219 2.291847 3.115875 2.293473 3.480075 2.866877 2.832872 0.000000 2.298753 3.131447 1.102313 2.404271 2.852624 3.547157 2.282737 3.016964 2.995574 4.123329 0.000000 3.132034 2.298628 2.404278 1.102321 3.549500 2.852543 3.016605 2.282679 4.123300 2.995291 2.834267 0.000000 2.264583 3.028485 2.756871 3.418381 1.105074 2.280042 4.265326 4.655467 3.022842 4.038719 2.536555 3.691115 0.000000 2.248553 2.994127 3.559807 4.076711 1.103284 2.251096 4.823327 5.159988 2.524431 3.647627 3.784454 4.612058 1.790432 0.000000 2.995472 2.249030 4.076390 3.559328 2.251388 1.103261 5.160810 4.823607 3.650671 2.524726 4.610453 3.783232 3.067100 2.450801 0.000000 3.027068 2.264323 3.414727 2.755298 2.279790 1.105087 4.652986 4.264136 4.038150 3.023352 3.685678 2.535291 2.530947 3.067540 1.790412 0.000000 3.321764 3.953570 2.403568 3.226858 4.768791 5.221402 1.094525 2.268872 3.260693 4.335614 2.936533 4.096059 5.006616 5.470910 6.082293 5.686274 0.000000 3.952758 3.321849 3.226854 2.403612 5.221640 4.769064 2.268881 1.094525 4.333235 3.261623 4.096486 2.936574 5.688852 6.080928 5.471374 5.006404 2.877676 0.000000 C8H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2s5;s3;s4s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 4.9987419 1.8536205 1.5669533 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= 2346 NPrTT= 11826 LenC2= 2321 LenP2D= 8844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.13D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.148608967448 -310.189331554358 -0.040722586910 -310.287445751829 -0.098114197471 -310.288225991638 -0.000780239809 -310.289626724491 -0.001400732853 -310.289631110104 -0.000004385614 -310.289632435203 -0.000001325099 -310.289826965285 -0.000194530081 -310.289827051032 -0.000000085747 -310.289827032971 0.000000018062 -310.289827058017 -0.000000025046 -310.289827059174 -0.000000001157 -310.289827059200 -0.000000000026 -310.289827059197 0.000000000003 -310.289827059 14 3.086526071887e+02 -1.435924372741e+03 4.589023654640e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13750021. IVT= 49954 IEndB= 49954 NGot= 402653184 MDV= 389849456 LenX= 389849456 LenY= 389839015 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13748705. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.61D-15 1.75D-09 XBig12= 1.18D+02 6.99D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.61D-15 1.75D-09 XBig12= 3.76D+01 2.28D+00. 54 vectors produced by pass 2 Test12= 3.61D-15 1.75D-09 XBig12= 1.39D-01 5.62D-02. 54 vectors produced by pass 3 Test12= 3.61D-15 1.75D-09 XBig12= 3.49D-05 1.11D-03. 26 vectors produced by pass 4 Test12= 3.61D-15 1.75D-09 XBig12= 1.55D-09 5.79D-06. 3 vectors produced by pass 5 Test12= 3.61D-15 1.75D-09 XBig12= 2.90D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 245 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.588 -0.001 78.093 -2.692 -0.008 59.224 130.203 -0.001 154.353 -4.557 -0.040 99.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT361.100S 2017-07-17T21:51:47.000+02:00 -9.90067 -9.90062 -9.89822 -9.89777 -9.89682 -9.89677 -9.88883 -9.88878 -0.81034 -0.73555 -0.61535 -0.61064 -0.54852 -0.53754 -0.46961 -0.44678 -0.43439 -0.43391 -0.41165 -0.36877 -0.33330 -0.32198 -0.30008 -0.29565 -0.27634 -0.26391 -0.23988 -0.22799 -0.21016 -0.02319 0.04792 0.07501 0.08758 0.09408 0.10496 0.13236 0.13787 0.14866 0.15430 0.17116 0.17647 0.18064 0.19859 0.21529 0.21767 0.25260 0.25355 0.26635 0.27546 0.28127 0.29262 0.30352 0.30662 0.30944 0.33285 0.34204 0.35648 0.36427 0.36884 0.37687 0.41164 0.41565 0.42348 0.42667 0.47242 0.47259 0.49390 0.50543 0.52908 0.54315 0.57625 0.63707 0.66568 0.74498 0.76437 0.90857 0.92328 0.94342 1.02871 1.03246 1.04062 1.06109 1.06956 1.10372 1.14319 1.17824 1.21268 1.25287 1.25842 1.29102 1.44798 1.49351 22.40419 22.53112 22.54412 22.60342 22.62898 22.63806 22.70025 22.72905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.191956 -0.192234 -0.241838 -0.241656 -0.467736 -0.467560 -0.264207 -0.264351 0.252085 0.252043 0.242330 0.242399 0.210602 0.222148 0.222248 0.210583 0.238543 0.238556 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.060130 0.059809 0.000492 0.000743 -0.034985 -0.034729 -0.025664 -0.025795 0.00000 -2.02464720e-01 2.27513296e-05 -7.81798822e-02 8.85879279e+01 -1.26791843e-03 7.80925448e+01 -2.69164200e+00 -8.17942296e-03 5.92235005e+01 -0.0002 0.0004 0.0007 22.4709 25.2853 26.3763 100.8841 247.9447 283.8505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 100.7291 247.9443 283.8287 377.0217 392.3638 641.7701 718.5981 756.6618 791.4249 796.7175 826.6074 838.4230 898.3271 906.4691 915.8673 937.6564 961.8033 986.9553 1001.0951 1025.0205 1038.8015 1043.0843 1095.1462 1121.0127 1138.0943 1146.8929 1172.1800 1181.3646 1212.6466 1213.5344 1227.5959 1239.1106 1247.2388 1270.9036 1279.7055 1453.1759 1466.9716 1551.6430 2999.6751 3011.2994 3042.6539 3049.0914 3058.7748 3066.2597 3069.3071 3091.4440 3132.2724 3173.6570 2.0554 2.8448 2.2961 2.8368 3.4040 3.4379 1.3460 1.2412 1.7266 2.9037 2.3887 1.8070 3.8082 1.8537 1.9889 1.8233 2.6808 1.8352 1.4832 1.4944 2.0362 1.8850 1.6380 1.7826 1.5520 1.7160 1.3436 1.3435 1.2861 1.6794 1.4882 1.5291 1.4649 1.5281 2.0050 1.0823 1.1050 5.5165 1.0577 1.0631 1.0865 1.0923 1.0906 1.1011 1.0975 1.1039 1.0859 1.1174 0.0123 0.1030 0.1090 0.2376 0.3088 0.8343 0.4095 0.4187 0.6372 1.0860 0.9616 0.7484 1.8107 0.8974 0.9830 0.9445 1.4611 1.0532 0.8758 0.9251 1.2946 1.2084 1.1575 1.3198 1.1844 1.3299 1.0877 1.1047 1.1143 1.4572 1.3214 1.3833 1.3426 1.4542 1.9346 1.3466 1.4010 7.8252 5.6071 5.6796 5.9266 5.9831 6.0119 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