Gaussian 09 GINC-KIMIK2123 CBGUSER 000030202 EM64L-G09RevD.01 1-May-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 176.14879999999994 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,11.1/rA:22SO1O1OCC3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s5;s5;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26523.inp" -scrdir="/scratch/" chk=000030202.chk nprocshared=8 mem=31GB #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 000030202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 2 3 5 6 7 22 7 13 14 8 9 15 16 10 17 11 18 12 19 12 20 21 1.4559 1.4564 1.7786 1.7462 1.4219 0.9723 1.5163 1.0938 1.0949 1.3948 1.3948 1.0946 1.0944 1.3949 1.0865 1.3949 1.0863 1.3948 1.0862 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 7 1 1 1 7 7 13 1 1 8 4 4 4 5 5 15 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 6 5 6 6 22 7 13 14 13 14 14 8 9 9 5 15 16 15 16 16 10 17 17 11 18 18 12 19 19 12 20 20 11 21 21 119.7536 107.8997 107.9315 106.9365 108.9024 104.3716 107.0562 111.7006 107.9407 106.6335 110.5368 110.3188 109.5982 120.002 119.9972 120.0007 110.4524 108.2409 108.335 111.0516 110.0444 108.6415 119.9996 121.2194 118.7798 119.9993 121.2686 118.7305 120.0078 120.0067 119.9854 120.0003 120.0124 119.9872 119.9922 120.0069 120.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 6 6 6 2 2 3 3 5 5 22 22 22 1 1 1 13 13 13 14 14 14 1 1 9 9 1 1 8 8 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 13 14 7 13 14 7 13 14 8 9 8 9 8 9 5 15 16 4 15 16 4 15 16 4 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 65.3683 -172.9153 -55.2251 -64.6861 57.0303 174.7205 179.9978 -58.2858 59.4045 -155.3911 24.6487 -23.9271 156.1126 90.0018 -89.9584 -179.7024 58.5235 -59.1077 -60.8508 59.249 179.5817 178.9432 -60.957 59.3757 57.5662 177.666 -62.0014 -179.9705 -0.3798 -0.0102 179.5804 179.9714 0.4268 0.0112 -179.5334 0.0035 179.8942 -179.5971 0.2936 -0.0054 -179.8939 179.5507 -0.3378 0.0024 179.9472 -179.8884 0.0564 -0.0014 -179.9462 179.8871 -0.0577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4356 LenP2D= 14693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.28D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00533 0.00667 0.01755 0.02064 0.02149 0.02155 0.02157 0.02158 0.02159 0.02162 0.02178 0.02226 0.04042 0.05044 0.05951 0.06083 0.07719 0.08278 0.08873 0.11728 0.12602 0.13600 0.14380 0.15701 0.15842 0.15998 0.16001 0.16014 0.16778 0.18424 0.19581 0.20747 0.21980 0.22010 0.23172 0.24359 0.25224 0.26953 0.31224 0.33931 0.34192 0.34424 0.34483 0.35212 0.35234 0.35265 0.35276 0.35364 0.40991 0.42367 0.42764 0.45273 0.46480 0.46548 0.46695 0.49822 0.51713 0.54315 0.89195 RFO step: Lambda=-1.82815020D-07. 1 2 0.00145804 0.00000083 0.00000059 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.08607 3.13101 3.68879 3.58214 2.74654 1.89971 2.89684 2.08371 2.08290 2.65330 2.65460 2.10295 2.08891 2.67351 2.06965 2.67306 2.06986 2.67444 2.06890 2.67536 2.06900 2.06984 2.13355 1.88860 1.88727 1.83414 1.85318 1.84866 1.86752 1.91640 1.82128 1.78209 2.00738 1.96493 1.95168 2.06115 2.05409 2.16679 1.96216 1.95937 1.85143 1.92849 1.88216 1.87480 2.05030 2.10107 2.13119 2.05011 2.10474 2.12777 2.09652 2.08838 2.09823 2.09645 2.08894 2.09773 2.10573 2.08882 2.08852 2.89453 -1.22827 0.80629 0.58900 2.74939 -1.49923 -1.36836 0.79203 2.82659 -2.64128 0.45099 -0.32333 2.76894 1.62069 -1.57022 1.00440 -1.18291 3.05752 -1.20729 0.99678 3.04107 3.02854 -1.05057 0.99372 0.76540 2.96947 -1.26942 3.11981 0.01566 0.03099 -3.07316 -3.11974 -0.01356 -0.03073 3.07545 -0.00877 -3.13988 3.09469 -0.03642 0.00824 3.13827 -3.09744 0.03259 -0.01187 -3.13715 3.11918 -0.00610 0.01215 3.13743 -3.11783 0.00745 0.00009 -0.00004 0.00007 0.00010 -0.00004 0.00007 0.00006 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00008 0.00002 0.00006 -0.00008 0.00003 0.00000 0.00005 -0.00007 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00005 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 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 -0.00006 0.00034 0.00027 0.00014 -0.00004 0.00008 0.00002 0.00000 -0.00003 -0.00004 -0.00006 0.00003 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00016 0.00007 0.00034 -0.00037 0.00015 -0.00006 -0.00008 -0.00005 0.00000 -0.00012 0.00012 0.00012 -0.00012 0.00004 0.00008 -0.00018 0.00040 -0.00008 -0.00013 -0.00008 0.00007 -0.00003 0.00000 0.00003 -0.00005 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00069 -0.00091 -0.00079 -0.00082 -0.00104 -0.00093 -0.00061 -0.00083 -0.00071 0.00013 0.00001 -0.00008 -0.00020 0.00020 0.00009 0.00136 0.00136 0.00112 -0.00034 -0.00005 -0.00009 -0.00014 0.00014 0.00011 -0.00032 -0.00003 -0.00006 -0.00023 -0.00016 -0.00010 -0.00004 0.00023 0.00016 0.00010 0.00003 0.00003 0.00010 -0.00003 0.00003 -0.00003 -0.00002 0.00004 0.00005 0.00003 0.00006 -0.00003 -0.00001 -0.00004 -0.00006 -0.00005 -0.00007 0.00011 -0.00012 0.00001 0.00055 -0.00010 0.00007 0.00011 -0.00004 -0.00004 -0.00001 -0.00005 0.00005 -0.00010 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00035 -0.00025 0.00007 0.00007 -0.00014 -0.00015 -0.00003 -0.00009 -0.00034 0.00026 0.00019 -0.00009 0.00006 -0.00010 0.00004 0.00006 0.00004 -0.00018 -0.00015 0.00013 0.00015 0.00000 -0.00006 -0.00002 0.00008 -0.00001 0.00015 -0.00014 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00041 -0.00044 -0.00040 -0.00073 -0.00076 -0.00072 -0.00053 -0.00056 -0.00052 0.00143 0.00134 0.00181 0.00173 0.00176 0.00167 -0.00006 -0.00013 0.00006 -0.00043 -0.00053 -0.00036 -0.00004 -0.00014 0.00002 -0.00021 -0.00031 -0.00015 -0.00001 0.00005 0.00009 0.00014 0.00005 0.00009 -0.00005 -0.00001 -0.00005 -0.00013 -0.00012 -0.00019 -0.00001 -0.00003 -0.00006 -0.00008 0.00000 0.00002 0.00007 0.00010 0.00004 0.00001 0.00006 0.00003 0.00019 -0.00018 0.00035 0.00081 0.00004 0.00002 0.00019 -0.00002 -0.00004 -0.00004 -0.00009 -0.00001 -0.00008 0.00004 -0.00003 0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00036 -0.00041 0.00014 0.00040 -0.00052 0.00000 -0.00009 -0.00017 -0.00039 0.00026 0.00007 0.00003 0.00018 -0.00022 0.00008 0.00013 -0.00014 0.00022 -0.00024 0.00001 0.00008 0.00007 -0.00009 -0.00002 0.00011 -0.00005 0.00020 -0.00015 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00110 -0.00135 -0.00119 -0.00155 -0.00180 -0.00164 -0.00114 -0.00139 -0.00123 0.00155 0.00135 0.00173 0.00153 0.00197 0.00176 0.00130 0.00123 0.00117 -0.00076 -0.00058 -0.00044 -0.00019 0.00000 0.00013 -0.00053 -0.00034 -0.00021 -0.00024 -0.00011 -0.00002 0.00011 0.00027 0.00025 0.00005 0.00002 -0.00002 -0.00003 -0.00015 -0.00016 -0.00004 -0.00005 -0.00002 -0.00003 0.00003 0.00008 0.00004 0.00009 0.00000 -0.00005 0.00001 -0.00004 3.08626 3.13083 3.68914 3.58295 2.74658 1.89973 2.89703 2.08369 2.08285 2.65326 2.65450 2.10294 2.08883 2.67356 2.06962 2.67312 2.06984 2.67443 2.06890 2.67535 2.06899 2.06984 2.13391 1.88819 1.88741 1.83454 1.85267 1.84865 1.86743 1.91622 1.82089 1.78236 2.00746 1.96496 1.95185 2.06093 2.05417 2.16692 1.96202 1.95958 1.85119 1.92850 1.88223 1.87487 2.05021 2.10104 2.13129 2.05006 2.10495 2.12762 2.09654 2.08839 2.09822 2.09643 2.08894 2.09775 2.10575 2.08881 2.08851 2.89342 -1.22962 0.80509 0.58745 2.74759 -1.50088 -1.36950 0.79064 2.82536 -2.63973 0.45234 -0.32159 2.77047 1.62266 -1.56846 1.00570 -1.18169 3.05870 -1.20805 0.99620 3.04063 3.02836 -1.05057 0.99385 0.76487 2.96912 -1.26963 3.11958 0.01555 0.03098 -3.07305 -3.11947 -0.01331 -0.03068 3.07547 -0.00879 -3.13991 3.09454 -0.03658 0.00820 3.13822 -3.09746 0.03256 -0.01184 -3.13707 3.11921 -0.00601 0.01215 3.13738 -3.11782 0.00741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000028 0.004501 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.977620e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 2 3 5 6 7 22 7 13 14 8 9 15 16 10 17 11 18 12 19 12 20 21 1.6331 1.6569 1.952 1.8956 1.4534 1.0053 1.5329 1.1027 1.1022 1.4041 1.4048 1.1128 1.1054 1.4148 1.0952 1.4145 1.0953 1.4153 1.0948 1.4157 1.0949 1.0953 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 5 7 1 1 1 7 7 13 1 1 8 4 4 4 5 5 15 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 6 5 6 6 22 7 13 14 13 14 14 8 9 9 5 15 16 15 16 16 10 17 17 11 18 18 12 19 19 12 20 20 11 21 21 122.2432 108.2089 108.1324 105.0887 106.1795 105.9202 107.0008 109.8015 104.3515 102.1063 115.0146 112.5824 111.8228 118.0952 117.6909 124.1481 112.4233 112.2634 106.0792 110.4944 107.8395 107.4182 117.4736 120.3822 122.1079 117.4626 120.5929 121.9121 120.1218 119.6555 120.2199 120.118 119.6875 120.1912 120.6497 119.6806 119.6632 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 3 6 6 6 2 2 3 3 5 5 22 22 22 1 1 1 13 13 13 14 14 14 1 1 9 9 1 1 8 8 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 13 14 7 13 14 7 13 14 8 9 8 9 8 9 5 15 16 4 15 16 4 15 16 4 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 165.8441 -70.3749 46.1969 33.7474 157.5284 -85.8998 -78.4012 45.3798 161.9516 -151.3344 25.8397 -18.5252 158.6489 92.859 -89.967 57.5476 -67.776 175.1831 -69.1725 57.1112 174.2407 173.5228 -60.1935 56.936 43.8543 170.138 -72.7325 178.7521 0.8974 1.7759 -176.0789 -178.748 -0.7771 -1.7605 176.2105 -0.5027 -179.902 177.3124 -2.0868 0.4719 179.8097 -177.4705 1.8673 -0.6803 -179.7455 178.7156 -0.3497 0.696 179.7614 -178.6384 -DE/DX = 0.0|-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 = 0.0|-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 0 176.14879999999994 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,11.1/rA:22SO1O1OCC3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s5;s5;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455925 0.000000 1.456410 2.519019 0.000000 3.081222 2.822055 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0.49750 0.18385 0.41586 1.13255 0.85906 0.95659 1.03104 1.22233 1.02784 1.15586 0.43736 0.32466 0.41041 1.13252 0.85911 0.95173 1.03165 1.22848 0.98991 1.19478 0.46570 0.29867 0.44522 1.13231 0.85949 0.94610 0.90598 1.02677 1.16221 1.27098 0.24144 0.40841 0.45868 1.17415 0.81405 0.72438 0.70279 0.90172 0.97282 0.86188 0.10077 0.23811 0.11031 1.17423 0.81386 0.74626 0.53268 0.87275 0.95287 0.84832 -0.08537 0.00305 0.22899 1.17431 0.81428 0.74502 0.59194 0.86467 0.84817 0.91231 0.10780 0.09175 0.14841 1.17436 0.81402 0.75554 0.52397 0.92165 0.95339 0.75170 0.00136 0.17089 0.20139 1.17437 0.81402 0.75602 0.52518 0.93066 0.94424 0.75098 0.03638 0.13150 0.20189 1.17438 0.81412 0.75762 0.50829 0.91970 0.94251 0.76329 0.02030 0.07477 0.22888 1.17438 0.81412 0.75766 0.50908 0.91552 0.94780 0.76199 -0.01104 0.10924 0.22500 1.17441 0.81411 0.76048 0.52114 0.94582 0.92290 0.74783 0.14867 -0.03485 0.22532 0.50595 0.23608 0.50534 0.22450 0.51752 0.24894 0.52087 0.26979 0.51342 0.20266 0.51267 0.19877 0.51857 0.23716 0.51849 0.23623 0.51912 0.23718 0.49874 0.14600 -1.8259 0.5550 5.4762 5.7992 -55.8076 -79.4632 -83.7623 3.8520 8.6165 1.8653 17.2034 -6.4522 -10.7513 3.8520 8.6165 1.8653 22.0994 -12.9717 9.7846 -38.8658 7.3196 30.8980 -6.4535 -1.4364 11.8181 0.9654 -1765.1852 -460.7390 -321.7299 4.7888 19.2299 -8.6379 11.7661 20.2591 -0.8689 -486.8908 -486.5930 -148.9544 5.9707 6.1432 -3.7096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,11.1/rA:22SO1O1OCC3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s5;s5;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633079 0.000000 1.656857 2.880844 0.000000 3.313356 4.619823 2.782528 0.000000 1.952022 2.910258 2.870434 2.482341 0.000000 1.895586 2.861295 2.844068 4.449253 3.071411 0.000000 2.861413 4.209028 3.037701 1.453405 1.532943 3.646050 0.000000 2.841036 4.087882 3.072440 4.533775 3.853808 1.404067 3.886831 0.000000 2.835739 3.134302 4.102013 5.643469 3.818128 1.404752 4.666268 2.481743 0.000000 4.155496 5.221401 4.467753 5.816215 5.065847 2.409518 5.060636 1.414761 2.847041 0.000000 4.151706 4.520497 5.222983 6.709737 5.038928 2.409758 5.676017 2.847003 1.414521 2.459694 0.000000 4.668127 5.393100 5.367127 6.777083 5.553298 2.772847 5.835097 2.452365 2.452531 1.415251 1.415738 0.000000 2.468454 3.149328 3.730459 3.462965 1.102653 3.043864 2.235004 3.970822 3.416614 4.974838 4.548749 5.208489 0.000000 2.434699 2.916926 3.210861 2.678051 1.102221 3.940439 2.205105 4.811565 4.605465 6.075754 5.915228 6.536993 1.826015 0.000000 3.009445 4.529903 3.133947 2.139239 2.186973 3.195442 1.112835 3.116665 4.272385 4.156124 5.073201 5.017914 2.599233 3.116990 0.000000 3.839446 5.036238 4.124746 2.055298 2.147108 4.543161 1.105404 4.796302 5.408471 5.844180 6.351878 6.533854 2.534543 2.602608 1.787955 0.000000 2.942102 4.385635 2.581424 3.930015 3.879887 2.174024 3.592191 1.095212 3.461104 2.201855 3.940988 3.457795 4.264238 4.771466 2.828030 4.560672 0.000000 2.936757 2.683581 4.429993 5.936541 3.819773 2.176973 4.958895 3.462662 1.095321 3.941296 2.199689 3.456922 3.320388 4.403587 4.791500 5.634580 4.345748 0.000000 5.016393 6.188008 5.050826 6.247068 5.859734 3.407242 5.614503 2.175526 3.941767 1.094815 3.450756 2.182036 5.847336 6.882652 4.617677 6.364938 2.538922 5.035820 0.000000 5.011290 5.119521 6.202277 7.671159 5.819374 3.407849 6.574821 3.941763 2.175699 3.450522 1.094868 2.182211 5.198032 6.631386 6.026065 7.175389 5.035520 2.536057 4.353481 0.000000 5.763399 6.448060 6.420813 7.777440 6.597808 3.868157 6.817867 3.442097 3.442097 2.176646 2.176896 1.095311 6.198456 7.597049 5.943814 7.459091 4.364569 4.362946 2.508665 2.508418 0.000000 2.801029 4.122226 1.888563 1.005281 2.628451 4.023124 1.994335 4.080811 5.298796 5.432941 6.390454 6.441506 3.675852 2.840126 2.437259 2.881704 3.400504 5.620775 5.871515 7.383820 7.465038 0.000000 1.3544402 0.5386799 0.4663802 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4364 LenP2D= 14629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.10D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -933.081271072019 -932.990619193150 0.090651878869 -933.440744406981 -0.450125213830 -933.483566526523 -0.042822119543 -933.566533842200 -0.082967315677 -933.576238957918 -0.009705115718 -933.577640396019 -0.001401438101 -933.577848027152 -0.000207631133 -933.577858654255 -0.000010627103 -933.577859587552 -0.000000933297 -933.577884980671 -0.000025393119 -933.577885143689 -0.000000163018 -933.577885096404 0.000000047285 -933.577885210669 -0.000000114265 -933.577885216242 -0.000000005573 -933.577885216634 -0.000000000392 -933.577885216688 -0.000000000054 -933.577885216690 -0.000000000002 -933.577885216684 0.000000000007 -933.577885217 19 9.318759925255e+02 -3.877193654629e+03 1.172027554353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.18367503e-01 2.18342544e-01 2.15452131e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.039293497 -0.017158086 0.088787491 0.044734575 -0.145264156 -0.092502488 0.029546285 0.167903109 -0.067721981 -0.004098008 -0.026175349 -0.010685511 0.020924362 -0.007191244 0.047007215 -0.051669789 -0.002702294 0.015699086 0.001260415 0.014066999 0.004161329 0.004628325 0.013679986 0.001410062 0.007259390 -0.013361512 -0.000777645 -0.005961806 0.007448635 0.001119592 -0.004508239 -0.007716580 0.000080508 -0.011589770 -0.001150350 0.002188780 -0.001563920 0.003959945 0.003051670 -0.000805050 -0.004352099 0.003100436 -0.003246288 0.014476338 -0.000287042 -0.002939352 0.005966841 0.014544465 0.005731495 0.004695838 -0.002772328 0.006624208 -0.003137388 -0.003375346 -0.002855130 0.005238665 0.000731536 -0.001920279 -0.005754769 0.000032134 -0.006435389 -0.000582222 0.001210755 0.016177462 -0.002890309 -0.005002719 0.167903109 0.035571964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.668859385771 -933.668894978219 -0.000035592448 -933.668872108989 0.000022869230 -933.668896751467 -0.000024642479 -933.668897861018 -0.000001109551 -933.668897922405 -0.000000061387 -933.668897942744 -0.000000020339 -933.668897942943 -0.000000000198 -933.668897943017 -0.000000000075 -933.668897943015 0.000000000003 -933.668897943 10 9.300483451203e+02 -3.816001440552e+03 1.142370839339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.296830 -18.770068 -18.769955 -18.751781 -9.973034 -9.971255 -9.965019 -9.950270 -9.949289 -9.945086 -9.944617 -9.944076 -7.889339 -5.909300 -5.907296 -5.906195 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74104 1.22737 0.97787 1.00534 1.12923 0.62653 1.79784 1.79614 1.79749 0.20954 0.20804 0.20954 0.70616 0.70119 0.70087 0.51831 0.27219 0.47664 1.13288 0.85890 0.97977 1.02211 1.24578 0.84923 1.16091 0.50762 0.31067 0.46570 1.13283 0.85899 0.97218 1.01848 1.19111 0.92940 1.14926 0.48587 0.35569 0.47937 1.13235 0.85950 0.94572 0.90487 1.14286 1.27270 1.02515 0.41975 0.49715 0.23171 1.17444 0.81403 0.73550 0.74167 0.89983 0.92739 0.78541 0.24655 0.12468 0.13527 1.17447 0.81391 0.74900 0.57732 0.79347 0.94037 0.83269 -0.01375 -0.03902 0.22736 1.17439 0.81433 0.74243 0.59520 0.87311 0.84035 0.87914 0.12887 0.09644 0.14620 1.17440 0.81406 0.75715 0.53830 0.92489 0.92407 0.76115 0.06663 0.07884 0.20823 1.17440 0.81408 0.75607 0.54235 0.89777 0.95374 0.75952 -0.01197 0.17744 0.20052 1.17443 0.81415 0.75843 0.52738 0.89465 0.94568 0.75941 -0.01463 0.13199 0.21895 1.17443 0.81416 0.75869 0.52364 0.90739 0.93152 0.76030 0.05893 0.04620 0.22672 1.17444 0.81416 0.76015 0.52931 0.93313 0.91091 0.75086 0.14286 -0.02758 0.22530 0.50401 0.23623 0.50100 0.18488 0.51145 0.27840 0.51080 0.25001 0.50579 0.19962 0.50683 0.20472 0.51348 0.24076 0.51356 0.24153 0.51404 0.24479 0.46247 0.16721 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 S O O O C C C C C C C C H H H H H H H H H H 0.898702 -0.533569 -0.573172 -0.431752 -0.584766 -0.055822 -0.290450 -0.247735 -0.263902 -0.210439 -0.201966 -0.213545 0.259758 0.314118 0.210158 0.239190 0.294583 0.288453 0.245753 0.244909 0.241176 0.370319 0.00000 -2.06959751e+00 -3.30411580e-02 1.84687695e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2604 -0.0840 4.6943 7.0509 -80.7954 -80.3486 -84.8420 -5.7083 3.9412 -6.3147 1.1999 1.6467 -2.8467 -5.7083 3.9412 -6.3147 -149.4148 41.6189 25.6846 -49.9473 -19.4893 14.3679 -16.5149 12.4765 14.0713 -11.4123 -2287.2083 -671.8261 -441.9084 -129.8217 -70.8568 -4.2675 -104.0673 52.2368 -67.6947 -486.3644 -453.6251 -208.0016 -58.2285 1.0627 2.2241 0 -933.6688979 5.213E-9 4.28E-5 0.8921301,1.2242977,-2.1164279,-4.2439659,2.9301586,-4.694844 C01 [X(C8H10O3S1)] -2.0695975 -0.0330412 1.8468769 @ 0.000094306 0.000100681 -0.000086227 0.000006351 -0.000116827 0.000020871 -0.000077141 -0.000011560 0.000028726 0.000019874 0.000004530 0.000119482 0.000057291 -0.000091745 0.000060717 -0.000126316 0.000021640 0.000029522 0.000049426 0.000032199 -0.000014060 0.000022781 0.000010804 -0.000023812 0.000057928 0.000024522 0.000000253 -0.000010681 -0.000018830 -0.000011126 -0.000021600 -0.000002754 0.000015845 0.000010640 0.000000624 -0.000003182 -0.000020079 0.000004884 -0.000035230 -0.000007723 0.000020586 0.000019008 -0.000006562 0.000024535 -0.000009721 -0.000003810 0.000037819 -0.000036738 -0.000008935 -0.000017037 -0.000018069 -0.000020755 -0.000004840 0.000029175 0.000000269 -0.000005855 -0.000010238 0.000005597 0.000003059 0.000010909 0.000001188 0.000000568 -0.000004898 -0.000022050 -0.000017003 -0.000081207 176.14879999999994 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,11.1/rA:22SO1O1OCC3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s5;s5;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000030202 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,11.1/rA:22SO1O1OCC3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s5;s5;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-936.inp" -scrdir="/scratch/" chk=000030202-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 000030202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000299 0.000063 0.015696 0.006180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.046468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.9133014068 148 340 148 49 49 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 22 22 22 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 0 176.14879999999994 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,11.1/rA:22SO1O1OCC3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s5;s5;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633079 0.000000 1.656857 2.880845 0.000000 3.313357 4.619823 2.782528 0.000000 1.952021 2.910258 2.870435 2.482341 0.000000 1.895586 2.861295 2.844068 4.449253 3.071411 0.000000 2.861414 4.209028 3.037702 1.453405 1.532944 3.646050 0.000000 2.841036 4.087882 3.072440 4.533775 3.853808 1.404068 3.886831 0.000000 2.835739 3.134302 4.102013 5.643470 3.818128 1.404752 4.666269 2.481743 0.000000 4.155497 5.221402 4.467753 5.816215 5.065847 2.409519 5.060636 1.414761 2.847041 0.000000 4.151707 4.520497 5.222983 6.709738 5.038928 2.409759 5.676017 2.847004 1.414521 2.459694 0.000000 4.668128 5.393101 5.367127 6.777084 5.553298 2.772847 5.835097 2.452365 2.452532 1.415250 1.415738 0.000000 2.468454 3.149328 3.730460 3.462966 1.102653 3.043865 2.235004 3.970823 3.416615 4.974839 4.548750 5.208490 0.000000 2.434699 2.916926 3.210861 2.678051 1.102221 3.940439 2.205105 4.811565 4.605466 6.075754 5.915228 6.536994 1.826014 0.000000 3.009446 4.529903 3.133947 2.139239 2.186974 3.195442 1.112835 3.116665 4.272385 4.156124 5.073201 5.017915 2.599234 3.116990 0.000000 3.839447 5.036238 4.124746 2.055298 2.147109 4.543160 1.105403 4.796302 5.408471 5.844180 6.351878 6.533854 2.534544 2.602608 1.787955 0.000000 2.942103 4.385636 2.581424 3.930016 3.879888 2.174024 3.592191 1.095211 3.461103 2.201855 3.940988 3.457796 4.264239 4.771467 2.828030 4.560672 0.000000 2.936757 2.683581 4.429993 5.936542 3.819773 2.176973 4.958896 3.462663 1.095322 3.941296 2.199689 3.456922 3.320389 4.403587 4.791500 5.634580 4.345748 0.000000 5.016394 6.188008 5.050826 6.247069 5.859734 3.407243 5.614503 2.175526 3.941766 1.094816 3.450757 2.182036 5.847337 6.882652 4.617678 6.364938 2.538922 5.035821 0.000000 5.011290 5.119521 6.202276 7.671159 5.819373 3.407849 6.574821 3.941763 2.175698 3.450521 1.094867 2.182211 5.198032 6.631386 6.026065 7.175389 5.035520 2.536056 4.353482 0.000000 5.763399 6.448060 6.420813 7.777440 6.597809 3.868158 6.817868 3.442098 3.442097 2.176646 2.176896 1.095310 6.198457 7.597049 5.943815 7.459091 4.364569 4.362946 2.508665 2.508418 0.000000 2.801029 4.122226 1.888563 1.005281 2.628451 4.023124 1.994335 4.080810 5.298795 5.432941 6.390454 6.441506 3.675851 2.840125 2.437258 2.881704 3.400504 5.620775 5.871515 7.383820 7.465038 0.000000 C8H10O3S 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 0 176.14879999999994 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,11.1/rA:22SO1O1OCC3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s5;s5;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3544400 0.5386798 0.4663801 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= 4656 NPrTT= 23286 LenC2= 4364 LenP2D= 14629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.10D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -933.143181874522 -932.617158695752 0.526023178770 -933.348794340192 -0.731635644440 -932.826217401393 0.522576938798 -933.605461515798 -0.779244114405 -933.601498516069 0.003962999730 -933.637872108967 -0.036373592898 -933.668631862254 -0.030759753287 -933.668717128139 -0.000085265885 -933.668919691800 -0.000202563661 -933.668933768921 -0.000014077121 -933.668934847721 -0.000001078800 -933.668869886390 0.000064961331 -933.668869806079 0.000000080312 -933.668869896728 -0.000000090649 -933.668870032732 -0.000000136005 -933.668870079695 -0.000000046962 -933.668870081790 -0.000000002095 -933.668870081916 -0.000000000126 -933.668870081930 -0.000000000014 -933.668870081928 0.000000000002 -933.668870082 21 9.300484675617e+02 -3.816001413189e+03 1.142370774139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.03D-15 1.45D-09 XBig12= 2.69D+02 6.97D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.03D-15 1.45D-09 XBig12= 1.37D+02 2.57D+00. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 5.74D-01 1.13D-01. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 2.00D-04 2.22D-03. 50 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 2.26D-08 2.10D-05. 7 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 2.57D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 5.79D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 324 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.694 -2.918 116.190 5.889 12.255 85.522 258.030 4.482 277.779 31.268 50.397 179.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT747.200S Mon May 1 21:26:55 2017 -88.29682 -18.77007 -18.76995 -18.75178 -9.97304 -9.97126 -9.96501 -9.95028 -9.94929 -9.94509 -9.94462 -9.94408 -7.88933 -5.90930 -5.90729 -5.90619 -0.97176 -0.92655 -0.88103 -0.81960 -0.74470 -0.71879 -0.71600 -0.64517 -0.59410 -0.58616 -0.55637 -0.50533 -0.47326 -0.46103 -0.44590 -0.43509 -0.43181 -0.42156 -0.41435 -0.39956 -0.38291 -0.37839 -0.36325 -0.35114 -0.34240 -0.29131 -0.27071 -0.26553 -0.25710 -0.24614 -0.24575 -0.23404 -0.22112 -0.09270 -0.08171 -0.07604 -0.02819 -0.01873 -0.00603 0.06212 0.06900 0.08583 0.08788 0.09700 0.10591 0.11538 0.12710 0.13312 0.14838 0.15673 0.15903 0.19032 0.19593 0.20685 0.23035 0.24194 0.24300 0.25321 0.26689 0.28109 0.29255 0.30220 0.31608 0.31820 0.32812 0.33521 0.34963 0.36085 0.37018 0.37700 0.38549 0.39214 0.41434 0.42175 0.44437 0.45814 0.46477 0.50923 0.55916 0.56319 0.57256 0.58569 0.60899 0.62320 0.63987 0.65114 0.68061 0.69209 0.71524 0.75814 0.76896 0.78704 0.82598 0.84781 0.86220 0.87678 0.88623 0.90968 0.95041 0.95889 0.96950 0.98862 1.01017 1.01504 1.07875 1.09673 1.10599 1.11185 1.14344 1.19775 1.22523 1.29529 1.40652 1.45189 1.50624 1.64311 5.06570 5.10686 5.15045 7.38649 22.24738 22.44565 22.49462 22.51828 22.57365 22.60576 22.63651 22.73584 41.41849 41.43401 41.49859 191.63283 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 S O O O C C C C C C C C H H H H H H H H H H 0.899026 -0.533585 -0.573250 -0.431749 -0.584938 -0.055967 -0.290391 -0.247615 -0.264030 -0.210409 -0.201930 -0.213530 0.259767 0.314125 0.210149 0.239190 0.294526 0.288476 0.245752 0.244900 0.241176 0.370306 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 0.899026 -0.533585 -0.573250 -0.061443 -0.011046 -0.055967 0.158949 0.046911 0.024446 0.035343 0.042970 0.027647 0.00000 2.07592755e+00 -7.76574403e-01 1.66842743e+00 1.49693944e+02 -2.91807892e+00 1.16190447e+02 5.88853468e+00 1.22545696e+01 8.55222657e+01 -10.9549 -8.1323 -0.0027 -0.0017 -0.0007 14.3996 30.7973 46.4671 88.9618 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 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