Gaussian 09 GINC-KIMIK2022 CBGUSER 000167491 EM64L-G09RevD.01 9-Sep-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 184.10789999999997 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,8,9,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:22OO1O1NNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s4;s6;s2s5s6;s3s4s5;s7;s7;s10;s11;s12s13;s4;s5;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11307.inp" -scrdir="/scratch/" chk=000167491.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 000167491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 5 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 6 19 8 9 6 9 15 8 9 16 7 8 10 11 12 17 13 18 14 20 14 21 22 1.4174 0.9723 1.2235 1.2233 1.4448 1.3969 1.0153 1.3755 1.3777 1.0136 1.5117 1.5262 1.395 1.3948 1.3949 1.0867 1.3949 1.0861 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 8 8 9 1 1 1 4 4 7 6 6 10 2 2 5 3 3 4 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 4 4 4 5 5 5 6 6 6 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 19 9 15 15 9 16 16 4 7 8 7 8 8 10 11 11 5 6 6 4 5 5 12 17 17 13 18 18 14 20 20 14 21 21 13 22 22 107.204 112.7332 123.8874 123.3538 111.5067 124.2607 124.2325 108.9852 113.484 106.0699 112.8838 100.6157 113.8396 119.9998 120.0037 119.9965 126.5816 125.094 108.3188 126.364 126.822 106.8139 120.0006 121.168 118.8313 120.004 121.8315 118.1644 119.9976 120.0123 119.9901 119.996 120.0241 119.9799 120.0054 119.9986 119.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 9 9 9 15 15 15 6 6 15 15 9 9 16 16 8 8 16 16 1 1 4 4 8 8 1 1 4 4 7 7 6 6 11 11 6 6 10 10 7 7 17 17 7 7 18 18 10 10 20 20 11 11 21 21 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 7 8 1 7 8 1 7 8 3 5 3 5 2 6 2 6 3 4 3 4 10 11 10 11 10 11 2 5 2 5 2 5 12 17 12 17 13 18 13 18 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 22 -34.3565 -161.0726 73.2121 110.1428 -122.7986 -1.0996 -68.0689 58.9897 -179.3113 -179.1664 0.9566 -0.9437 179.1793 -179.5286 -0.3589 0.3827 179.5524 179.7894 -0.3343 -0.1219 179.7543 178.5431 -1.4437 53.9049 -126.082 -59.9938 120.0194 66.5622 -112.623 -179.9571 0.8577 -58.9356 121.8793 -179.9854 0.1499 0.0014 -179.8633 179.992 -0.0797 0.0052 179.9335 -0.0039 -179.9697 179.864 -0.1019 -0.0092 179.9754 -179.9402 0.0445 -0.0002 -179.9888 179.9656 -0.023 0.0068 179.9954 -179.9779 0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 132 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= 5050 NPrTT= 26424 LenC2= 4731 LenP2D= 16685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.92D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00353 0.00813 0.01078 0.01542 0.01742 0.01991 0.02147 0.02156 0.02156 0.02156 0.02157 0.02158 0.02165 0.02213 0.02566 0.04257 0.07045 0.07442 0.10384 0.14118 0.14972 0.15903 0.15996 0.15999 0.16005 0.16008 0.16300 0.17073 0.20687 0.21877 0.22012 0.22946 0.23775 0.24698 0.25194 0.25576 0.28689 0.32994 0.34944 0.35241 0.35270 0.35281 0.35320 0.35734 0.41962 0.42311 0.42839 0.44438 0.45179 0.45658 0.45685 0.46468 0.46508 0.47153 0.47514 0.49615 0.53734 0.93429 0.95708 RFO step: Lambda=-4.20167685D-07. 1 2 3 0.00262632 0.00000326 0.00000000 0.00000588 0.00000548 0.00000548 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 D52 D53 D54 D55 D56 D57 2.75653 1.87579 2.35843 2.36328 2.77625 2.62973 1.92529 2.64110 2.70793 1.92849 2.88779 2.99689 2.67559 2.67520 2.66929 2.07097 2.66743 2.06503 2.67139 2.07013 2.67293 2.07007 2.07055 1.91587 2.00211 2.14900 2.13125 1.98051 2.17600 2.12634 1.96545 1.86430 1.93464 1.99035 1.75952 1.95063 2.10381 2.08578 2.09212 2.22791 2.20880 1.84614 2.24965 2.19752 1.83602 2.09543 2.09699 2.09076 2.09236 2.07903 2.11173 2.09636 2.09031 2.09652 2.09998 2.08829 2.09491 2.09000 2.09579 2.09739 -1.09230 2.99290 0.86404 2.08504 -2.07000 0.02267 -1.09940 1.02874 3.12141 3.13124 -0.00863 0.03202 -3.10785 -3.08878 0.02607 0.02516 3.14001 3.13089 -0.01237 0.01606 -3.12719 2.63213 -0.56793 0.44921 -2.75085 -1.53229 1.55083 1.00258 -2.11265 3.08729 -0.02794 -1.07498 2.09298 3.09837 -0.04592 0.01545 -3.12883 -3.10098 0.05283 -0.01746 3.13635 -0.00558 3.13646 3.13869 -0.00245 0.00965 -3.13545 3.13879 -0.00632 -0.00228 -3.14109 3.13887 0.00006 0.00024 3.13904 -3.13783 0.00097 0.00019 -0.00011 -0.00018 -0.00013 -0.00009 -0.00004 -0.00001 -0.00002 0.00010 -0.00002 -0.00011 -0.00003 0.00006 -0.00007 -0.00004 -0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00004 -0.00006 0.00002 -0.00001 0.00005 -0.00004 0.00003 0.00001 -0.00009 -0.00004 0.00002 0.00007 -0.00002 0.00002 0.00000 0.00007 -0.00006 -0.00001 0.00005 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00006 -0.00006 0.00002 -0.00004 -0.00004 0.00004 0.00001 -0.00003 -0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00004 0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00013 0.00013 0.00000 0.00012 -0.00014 -0.00023 0.00003 0.00010 0.00024 0.00002 0.00011 0.00030 0.00012 -0.00002 -0.00006 0.00002 -0.00002 0.00000 0.00004 0.00001 -0.00005 0.00002 0.00000 -0.00018 0.00008 -0.00020 0.00004 -0.00004 0.00011 -0.00006 -0.00007 -0.00008 -0.00001 -0.00005 0.00006 0.00016 -0.00044 0.00040 0.00004 -0.00011 0.00027 -0.00013 0.00015 -0.00019 0.00005 -0.00001 -0.00015 0.00015 -0.00007 -0.00026 0.00033 -0.00004 0.00003 0.00001 0.00006 -0.00005 -0.00001 0.00002 0.00001 -0.00003 0.00027 0.00044 0.00030 -0.00061 -0.00081 -0.00061 -0.00009 -0.00029 -0.00009 0.00061 0.00033 0.00012 -0.00017 -0.00152 -0.00053 -0.00092 0.00008 -0.00012 0.00016 -0.00070 -0.00043 0.00115 0.00109 0.00133 0.00127 0.00118 0.00112 0.00167 0.00070 0.00162 0.00065 0.00167 0.00070 -0.00009 -0.00024 -0.00004 -0.00019 0.00002 -0.00011 -0.00005 -0.00019 0.00012 0.00009 0.00027 0.00024 0.00007 0.00006 0.00020 0.00019 -0.00010 -0.00009 -0.00008 -0.00006 0.00001 -0.00001 0.00002 0.00000 0.00036 -0.00022 -0.00017 -0.00013 -0.00014 -0.00004 -0.00004 -0.00002 0.00012 -0.00003 -0.00036 -0.00018 0.00007 -0.00014 -0.00007 -0.00005 0.00008 0.00000 0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00014 0.00013 -0.00021 0.00022 0.00007 0.00019 -0.00023 0.00003 0.00001 -0.00066 0.00000 0.00005 0.00055 -0.00003 0.00001 0.00002 0.00026 -0.00024 -0.00003 0.00014 0.00003 -0.00017 -0.00002 0.00000 0.00002 0.00002 0.00025 -0.00027 0.00000 0.00010 -0.00010 -0.00005 0.00009 -0.00003 0.00003 -0.00003 0.00000 -0.00103 -0.00106 -0.00135 -0.00270 -0.00266 -0.00197 0.00107 0.00111 0.00180 0.00116 0.00144 -0.00256 -0.00227 -0.00115 -0.00105 0.00040 0.00050 0.00013 -0.00015 -0.00138 -0.00165 0.00183 0.00201 0.00178 0.00197 0.00135 0.00154 0.00205 0.00194 0.00183 0.00172 0.00211 0.00200 0.00016 0.00001 -0.00003 -0.00017 -0.00014 0.00000 0.00005 0.00018 -0.00012 0.00003 0.00003 0.00017 0.00008 0.00003 -0.00006 -0.00010 0.00024 0.00007 0.00009 -0.00007 -0.00022 -0.00005 -0.00018 -0.00001 0.00048 -0.00009 -0.00016 -0.00001 -0.00028 -0.00028 -0.00001 0.00009 0.00037 -0.00001 -0.00024 0.00012 0.00019 -0.00017 -0.00013 -0.00003 0.00006 0.00000 0.00007 0.00000 -0.00009 -0.00001 0.00001 -0.00004 0.00022 -0.00037 0.00031 0.00004 0.00030 -0.00029 -0.00004 -0.00007 -0.00066 -0.00005 0.00011 0.00071 -0.00046 0.00041 0.00006 0.00015 0.00003 -0.00016 0.00029 -0.00016 -0.00013 -0.00003 -0.00015 0.00017 -0.00005 -0.00001 0.00006 -0.00004 0.00013 -0.00009 0.00000 0.00004 -0.00004 0.00005 -0.00002 -0.00003 -0.00076 -0.00062 -0.00105 -0.00331 -0.00347 -0.00258 0.00097 0.00081 0.00170 0.00177 0.00177 -0.00244 -0.00244 -0.00267 -0.00158 -0.00051 0.00058 0.00001 0.00002 -0.00208 -0.00208 0.00297 0.00310 0.00311 0.00323 0.00254 0.00266 0.00372 0.00264 0.00345 0.00237 0.00379 0.00270 0.00007 -0.00022 -0.00006 -0.00036 -0.00011 -0.00011 -0.00001 -0.00001 0.00000 0.00012 0.00029 0.00041 0.00015 0.00010 0.00014 0.00009 0.00014 -0.00001 0.00002 -0.00013 -0.00021 -0.00006 -0.00016 -0.00001 2.75701 1.87569 2.35827 2.36327 2.77597 2.62945 1.92528 2.64119 2.70830 1.92848 2.88754 2.99700 2.67578 2.67503 2.66916 2.07094 2.66750 2.06502 2.67146 2.07013 2.67285 2.07006 2.07056 1.91584 2.00233 2.14863 2.13156 1.98054 2.17630 2.12605 1.96541 1.86423 1.93397 1.99030 1.75962 1.95134 2.10335 2.08619 2.09218 2.22806 2.20883 1.84599 2.24994 2.19736 1.83589 2.09540 2.09684 2.09094 2.09231 2.07902 2.11179 2.09632 2.09043 2.09643 2.09998 2.08834 2.09486 2.09006 2.09576 2.09736 -1.09306 2.99228 0.86298 2.08174 -2.07347 0.02010 -1.09843 1.02955 3.12311 3.13301 -0.00685 0.02957 -3.11029 -3.09145 0.02449 0.02465 3.14059 3.13090 -0.01235 0.01398 -3.12927 2.63511 -0.56483 0.45232 -2.74762 -1.52975 1.55349 1.00630 -2.11001 3.09073 -0.02558 -1.07119 2.09569 3.09844 -0.04614 0.01539 -3.12919 -3.10110 0.05272 -0.01747 3.13635 -0.00558 3.13658 3.13899 -0.00204 0.00980 -3.13536 3.13893 -0.00623 -0.00214 -3.14110 3.13889 -0.00007 0.00002 3.13898 -3.13799 0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000043 0.009284 0.002626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.974817e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 5 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 6 19 8 9 6 9 15 8 9 16 7 8 10 11 12 17 13 18 14 20 14 21 22 1.4587 0.9926 1.248 1.2506 1.4691 1.3916 1.0188 1.3976 1.433 1.0205 1.5282 1.5859 1.4159 1.4157 1.4125 1.0959 1.4115 1.0928 1.4136 1.0955 1.4145 1.0954 1.0957 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 6 6 6 9 8 8 9 1 1 1 4 4 7 6 6 10 2 2 5 3 3 4 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 4 4 4 5 5 5 6 6 6 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 19 9 15 15 9 16 16 4 7 8 7 8 8 10 11 11 5 6 6 4 5 5 12 17 17 13 18 18 14 20 20 14 21 21 13 22 22 109.7714 114.7126 123.1284 122.1117 113.4747 124.6756 121.8302 112.6117 106.8164 110.8465 114.0389 100.8129 111.763 120.5396 119.5061 119.8696 127.6497 126.5547 105.7762 128.8953 125.9084 105.1962 120.0592 120.1487 119.7919 119.8832 119.1196 120.9934 120.1126 119.7659 120.1215 120.32 119.6504 120.0293 119.7484 120.0797 120.1717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 19 19 19 9 9 9 15 15 15 6 6 15 15 9 9 16 16 8 8 16 16 1 1 4 4 8 8 1 1 4 4 7 7 6 6 11 11 6 6 10 10 7 7 17 17 7 7 18 18 10 10 20 20 11 11 21 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 7 8 1 7 8 1 7 8 3 5 3 5 2 6 2 6 3 4 3 4 10 11 10 11 10 11 2 5 2 5 2 5 12 17 12 17 13 18 13 18 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 -62.5842 171.4807 49.5057 119.4642 -118.6023 1.2991 -62.9912 58.9422 178.8436 179.4067 -0.4942 1.8344 -178.0665 -176.9739 1.4936 1.4416 179.9091 179.3865 -0.7087 0.9202 -179.175 150.8102 -32.5399 25.7377 -157.6124 -87.7938 88.8561 57.4438 -121.0457 176.8884 -1.601 -61.5916 119.919 177.5233 -2.6308 0.8854 -179.2686 -177.6733 3.027 -1.0006 179.6997 -0.3196 179.7059 179.8339 -0.1406 0.553 -179.6482 179.8393 -0.3619 -0.1306 -179.9709 179.8438 0.0036 0.0135 179.8536 -179.7846 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10789999999997 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AuxInfo=1/0/N:14,12,13,10,11,7,8,9,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:22OO1O1NNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s4;s6;s2s5s6;s3s4s5;s7;s7;s10;s11;s12s13;s4;s5;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.083068 0.000000 4.583510 4.714536 0.000000 2.435985 3.572334 2.384532 0.000000 3.425405 2.375240 2.391542 2.243962 0.000000 1.458693 2.535788 3.621624 1.469127 2.381922 0.000000 2.398503 3.170338 4.646314 2.514488 3.484338 1.528151 0.000000 2.507843 1.248027 3.561163 2.355323 1.397608 1.585885 2.578249 0.000000 3.450673 3.571416 1.250593 1.391591 1.432977 2.409206 3.518821 2.366916 0.000000 3.679208 4.097455 4.618750 2.905105 3.911566 2.557101 1.415863 3.399805 3.719437 0.000000 2.752416 3.533428 5.993540 3.788024 4.577677 2.543674 1.415654 3.395569 4.816664 2.450552 0.000000 4.804698 5.101062 5.947518 4.304718 5.224492 3.853764 2.450191 4.623535 5.106712 1.412530 2.828494 0.000000 4.136784 4.660248 7.065083 4.940404 5.738240 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5.831782 4.730434 3.441204 5.427660 5.608452 2.175248 3.923955 1.095467 3.440433 2.180068 4.940803 6.527027 2.500886 5.016611 6.640227 0.000000 4.772418 5.281270 8.079436 5.906129 6.635616 4.715326 3.437883 5.421956 6.931947 3.919584 2.173090 3.439648 1.095434 2.179786 6.143947 7.425672 5.015482 2.516225 5.691604 4.347294 0.000000 6.051129 6.323493 8.055864 6.218989 7.053770 5.453922 3.926646 6.182316 7.120618 3.441765 3.443916 2.179801 2.181523 1.095686 6.304889 7.799398 4.344583 4.354558 7.017585 2.512544 2.513340 0.000000 1.2667592 0.4949364 0.4323256 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= 155 155 155 155 155 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 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= 5050 NPrTT= 26424 LenC2= 4722 LenP2D= 16598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.02D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -681.763821199170 -681.523120015929 0.240701183241 -682.003312847080 -0.480192831151 -682.097159247791 -0.093846400711 -682.105185251979 -0.008026004188 -682.107852246532 -0.002666994554 -682.107952273661 -0.000100027128 -682.107960990786 -0.000008717125 -682.107964159726 -0.000003168940 -682.108024437851 -0.000060278125 -682.108024077618 0.000000360233 -682.108024673054 -0.000000595436 -682.108024703014 -0.000000029960 -682.108024727119 -0.000000024106 -682.108024728796 -0.000000001676 -682.108024728844 -0.000000000048 -682.108024728867 -0.000000000023 -682.108024728863 0.000000000003 -682.108024729 18 6.799982116688e+02 -3.351675902491e+03 1.111043503910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.05687530e-01 -3.60255981e-01 -4.98391163e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.028440510 0.026392137 -0.014804348 -0.008413655 0.026970745 0.027822608 0.033605209 -0.030508598 -0.008281414 0.007245530 -0.010469557 -0.000859191 0.005228700 0.008185741 0.016624027 0.003100986 -0.017328064 -0.001622556 0.007176381 0.015184012 -0.008262694 -0.006521618 -0.002586562 0.012731553 -0.014377817 -0.007410114 -0.023266091 0.005496934 -0.008470977 0.006158591 -0.003867212 0.011561158 -0.006856575 -0.000016350 -0.008380534 0.005355728 -0.007863330 0.003003362 -0.002785998 -0.013059969 -0.002993424 0.001455479 -0.000250882 -0.004161531 -0.000308938 0.004548407 -0.000863934 0.002134175 0.006336157 -0.003009267 0.001681673 0.006815042 0.003725136 -0.001529475 0.014949528 0.004782420 -0.007618750 -0.000853445 -0.005197519 0.003389703 -0.004512355 0.003620577 -0.002407799 -0.006325732 -0.002045207 0.001250292 0.033605209 0.011623985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -682.125362739014 -682.125411566531 -0.000048827518 -682.125406207985 0.000005358547 -682.125412541174 -0.000006333190 -682.125412616885 -0.000000075711 -682.125412666452 -0.000000049567 -682.125412668545 -0.000000002093 -682.125412668657 -0.000000000111 -682.125412668668 -0.000000000011 -682.125412668674 -0.000000000007 -682.125412669 10 6.790029989758e+02 -3.322039285071e+03 1.096912622196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.797619 -18.780815 -18.770175 -14.069962 -14.054539 -10.063363 -10.041758 -10.038130 -9.933273 -9.920858 -9.918073 -9.917586 -9.915645 -9.913985 -1.013465 -0.985275 -0.971407 -0.913968 -0.847393 -0.789799 -0.716693 -0.685877 -0.659191 -0.619672 -0.596385 -0.561865 -0.545656 -0.510685 -0.487180 -0.483477 -0.476405 -0.444034 -0.420007 -0.407882 -0.397155 -0.390475 -0.387517 -0.383909 -0.372999 -0.335476 -0.333445 -0.319533 -0.310746 -0.286172 -0.269478 -0.260341 -0.248060 -0.240631 -0.235984 -0.230529 -0.089451 -0.051627 -0.048080 -0.008998 0.030605 0.040894 0.062999 0.078125 0.090002 0.102569 0.111735 0.124045 0.133007 0.136360 0.146373 0.155168 0.161565 0.179727 0.194653 0.202786 0.211298 0.226160 0.240797 0.246793 0.258955 0.266162 0.283145 0.287889 0.303112 0.309679 0.330301 0.335520 0.342027 0.347216 0.351673 0.371265 0.379791 0.384164 0.390765 0.401725 0.408386 0.428278 0.433018 0.450318 0.454435 0.468797 0.476437 0.478361 0.509032 0.514097 0.538195 0.550417 0.575454 0.595622 0.613941 0.625924 0.633736 0.653482 0.671348 0.694050 0.719658 0.742205 0.747472 0.771546 0.773970 0.788136 0.804863 0.820268 0.837044 0.862058 0.883438 0.890571 0.904732 0.923620 0.935309 0.969212 0.998149 1.031473 1.055083 1.104525 1.115227 1.154864 1.176468 1.218840 1.264838 1.330730 1.356815 1.463655 1.485834 1.617059 1.649291 1.721652 22.266769 22.367263 22.433369 22.526482 22.547304 22.604251 22.654183 22.674474 22.767043 31.420106 31.499361 41.503199 41.507711 41.517073 29.117011 29.117043 29.117561 22.043528 22.043944 15.959052 15.956541 15.960105 15.954147 15.954633 15.955783 15.956187 15.955769 15.954549 2.198639 2.612834 2.579481 2.326166 2.147061 1.526560 1.731526 1.613747 1.818384 1.593494 1.814904 1.475266 1.591003 1.703673 1.434988 1.523304 1.506466 1.312969 1.427521 1.617473 2.298689 1.580574 2.191328 1.349943 1.640756 1.790279 1.319456 1.558609 1.431349 2.270883 2.146214 2.067947 2.281437 1.841840 1.199891 1.930992 2.211377 1.560522 1.423106 2.356767 1.573671 1.538599 1.476125 1.752933 1.472779 1.879348 1.829119 1.208337 2.174683 1.431846 1.758696 1.990469 1.463030 2.132855 1.423319 1.907857 1.270186 1.417778 1.526533 1.527593 1.445136 1.334761 1.481127 1.718438 1.462450 1.764382 1.431153 2.339799 2.191795 1.959688 2.137718 1.553816 1.614355 1.969341 1.768434 1.635793 1.968389 2.018125 2.102365 2.451852 1.881041 2.071235 2.536959 2.506985 3.018170 1.968934 2.114419 2.178187 2.137098 2.251366 3.411813 2.172809 1.911765 2.115976 2.524353 2.479350 2.639967 2.602346 2.617456 2.665464 2.813040 2.777769 2.626270 2.808320 2.828462 2.884951 2.950095 2.766645 2.952836 2.860906 2.916116 2.940106 2.735139 3.002141 2.971379 2.835377 2.862951 2.523179 2.570878 3.053537 2.685767 2.983271 3.609245 3.477434 3.482381 5.102929 5.122402 5.027903 57.409298 57.397812 57.398344 57.406371 57.405936 57.404636 57.392556 57.396986 57.382045 80.073784 80.077081 105.847846 105.847026 105.843340 6.790029989758D+02 PT1252.300S Sat Sep 9 16:52:48 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 O O O N N C C C C C C C C C H H H H H H H H -0.393561 -0.152300 -0.203462 -0.431188 -0.377962 -0.052194 0.469913 0.156063 0.156288 -0.372126 -0.406600 -0.236022 -0.215418 -0.241690 0.340772 0.361563 0.238446 0.283853 0.365122 0.236156 0.236356 0.237993 0.00000 -10.06336 -10.04176 -10.03813 -9.93327 -9.92086 -9.91807 -9.91759 -9.91564 -9.91398 -1.01347 -0.98528 -0.97141 -0.91397 -0.84739 -0.78980 -0.71669 -0.68588 -0.65919 -0.61967 -0.59639 -0.56186 -0.54566 -0.51068 -0.48718 -0.48348 -0.47640 -0.44403 -0.42001 -0.40788 -0.39716 -0.39048 -0.38752 -0.38391 -0.37300 -0.33548 -0.33345 -0.31953 -0.31075 -0.28617 -0.26948 -0.26034 -0.24806 -0.24063 -0.23598 -0.23053 -0.08945 -0.05163 -0.04808 -0.00900 0.03060 0.04089 0.06300 0.07812 0.09000 0.10257 0.11173 0.12404 0.13301 0.13636 0.14637 0.15517 0.16157 0.17973 0.19465 0.20279 0.21130 0.22616 0.24080 0.24679 0.25895 0.26616 0.28315 0.28789 0.30311 0.30968 0.33030 0.33552 0.34203 0.34722 0.35167 0.37126 0.37979 0.38416 0.39076 0.40173 0.40839 0.42828 0.43302 0.45032 0.45443 0.46880 0.47644 0.47836 0.50903 0.51410 0.53820 0.55042 0.57545 0.59562 0.61394 0.62592 0.63374 0.65348 0.67135 0.69405 0.71966 0.74220 0.74747 0.77155 0.77397 0.78814 0.80486 0.82027 0.83704 0.86206 0.88344 0.89057 0.90473 0.92362 0.93531 0.96921 0.99815 1.03147 1.05508 1.10452 1.11523 1.15486 1.17647 1.21884 1.26484 1.33073 1.35682 1.46366 1.48583 1.61706 1.64929 1.72165 22.26677 22.36726 22.43337 22.52648 22.54730 22.60425 22.65418 22.67447 22.76704 31.42011 31.49936 41.50320 41.50771 41.51707 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13238 0.85937 0.94931 0.91962 1.11573 1.16279 1.15569 0.32653 0.37697 0.40977 1.13256 0.85911 0.98251 0.84296 1.19549 1.03663 1.13529 0.39099 0.25722 0.33991 1.13254 0.85916 0.97884 0.84103 1.07453 1.08001 1.22276 0.29945 0.30890 0.41786 1.15911 0.83115 0.81533 0.73507 1.02493 1.05037 1.05599 0.20310 0.24439 0.29455 1.15917 0.83110 0.83098 0.71217 1.04391 1.03386 1.04441 0.24405 0.21455 0.28860 1.17448 0.81381 0.74125 0.58864 0.91552 0.76813 0.80989 0.10987 0.01217 0.06288 1.17436 0.81393 0.75371 0.40618 0.86886 0.91438 0.81454 -0.18042 -0.17254 0.17368 1.17456 0.81408 0.79007 0.25031 0.80655 0.82256 0.84873 0.11080 0.09848 0.13901 1.17448 0.81441 0.79284 0.12095 0.84553 0.83157 0.82010 0.11597 0.11561 0.19429 1.17438 0.81403 0.75029 0.56143 0.93290 0.90591 0.77660 0.12128 0.13374 0.22533 1.17440 0.81402 0.75532 0.56125 0.91011 0.93230 0.76667 0.00583 0.20514 0.21623 1.17441 0.81414 0.75584 0.52362 0.90872 0.92108 0.77530 -0.02220 0.14214 0.23168 1.17442 0.81414 0.75603 0.52588 0.92688 0.90877 0.76859 0.07656 0.05172 0.21607 1.17443 0.81416 0.75726 0.53568 0.93533 0.89674 0.76652 0.12946 0.00547 0.21713 0.48378 0.17276 0.48080 0.16368 0.51453 0.23886 0.51094 0.21562 0.48420 0.15760 0.51554 0.25398 0.51537 0.25454 0.51542 0.25236 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 O O O N N C C C C C C C C C H H H H H H H H -0.408158 -0.172655 -0.215074 -0.413972 -0.402795 0.003346 0.433310 0.144849 0.174263 -0.395890 -0.341257 -0.224736 -0.219055 -0.232172 0.343455 0.355511 0.246603 0.273436 0.358195 0.230487 0.230095 0.232213 0.00000 -3.77323051e-01 -1.83248869e-01 -3.22972279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9591 -0.4658 -0.8209 1.3456 -77.2675 -84.3159 -80.4355 10.1596 -1.1660 -4.5853 3.4055 -3.6430 0.2375 10.1596 -1.1660 -4.5853 -62.8035 -5.4310 5.1473 -23.5913 45.4011 16.9178 26.5760 -7.5968 -13.0910 1.8493 -2304.3101 -750.3322 -367.1591 156.5428 9.6258 41.2744 -31.4508 -9.7848 16.2574 -544.5096 -425.1725 -186.1734 -22.9506 -36.6947 4.0418 0 -682.1254127 3.289E-9 9.777E-5 2.5319083,-2.7084574,0.1765491,7.5533902,-0.8669104,-3.4090398 C01 [X(C9H8N2O3)] -0.3773231 -0.1832489 -0.3229723 @ 0.000173580 0.000196043 -0.000113082 -0.000029710 -0.000179078 -0.000090732 -0.000069009 0.000118783 0.000001106 -0.000042912 0.000044273 0.000099370 -0.000013635 0.000179880 0.000020473 -0.000135626 -0.000347484 0.000246573 0.000034009 0.000139501 -0.000123165 0.000116247 0.000236513 -0.000003811 0.000065670 -0.000255438 -0.000075421 -0.000023945 -0.000065007 0.000049193 0.000135484 -0.000062857 0.000003369 0.000063381 -0.000021043 -0.000016435 -0.000057407 0.000001745 0.000001738 -0.000002791 0.000045548 -0.000005132 -0.000023638 0.000029785 -0.000006684 -0.000007891 -0.000067448 -0.000005670 -0.000018241 0.000012070 -0.000006813 -0.000033331 0.000003717 -0.000004680 -0.000114950 -0.000014919 0.000026541 -0.000018600 0.000014523 0.000002238 0.000002928 -0.000012626 0.000001491 0.000000387 0.000003522 -0.000000468 184.10789999999997 AuxInfo=1/0/N:14,12,13,10,11,7,8,9,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:22OO1O1NNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s4;s6;s2s5s6;s3s4s5;s7;s7;s10;s11;s12s13;s4;s5;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000167491 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,8,9,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:22OO1O1NNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s4;s6;s2s5s6;s3s4s5;s7;s7;s10;s11;s12s13;s4;s5;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11875.inp" -scrdir="/scratch/" chk=000167491-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 000167491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000381 0.000101 0.015808 0.005811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.491568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.9982610422 156 368 156 50 50 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 0 184.10789999999997 AuxInfo=1/0/N:14,12,13,10,11,7,8,9,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:22OO1O1NNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s4;s6;s2s5s6;s3s4s5;s7;s7;s10;s11;s12s13;s4;s5;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.083068 0.000000 4.583510 4.714536 0.000000 2.435984 3.572334 2.384532 0.000000 3.425405 2.375241 2.391542 2.243962 0.000000 1.458692 2.535788 3.621624 1.469126 2.381923 0.000000 2.398502 3.170338 4.646314 2.514488 3.484339 1.528152 0.000000 2.507842 1.248026 3.561163 2.355323 1.397608 1.585885 2.578249 0.000000 3.450673 3.571415 1.250593 1.391591 1.432976 2.409206 3.518821 2.366916 0.000000 3.679208 4.097456 4.618751 2.905105 3.911566 2.557102 1.415863 3.399805 3.719437 0.000000 2.752416 3.533429 5.993540 3.788024 4.577677 2.543675 1.415654 3.395569 4.816664 2.450552 0.000000 4.804698 5.101062 5.947518 4.304718 5.224493 3.853764 2.450191 4.623535 5.106713 1.412530 2.828494 0.000000 4.136784 4.660249 7.065083 4.940404 5.738241 3.842561 2.446986 4.619185 5.950535 2.824155 1.411546 2.446088 0.000000 4.990480 5.340829 7.050375 5.152381 6.012649 4.358303 2.830962 5.128750 6.075019 2.448920 2.451324 1.413637 1.414454 0.000000 2.861662 4.538928 2.720811 1.018820 3.220692 2.198261 2.908827 3.348204 2.117031 3.096642 4.138191 4.392444 5.175815 5.284146 0.000000 4.350183 2.744677 2.708633 3.215663 1.020510 3.376420 4.408243 2.148871 2.153458 4.749135 5.442832 5.992932 6.554646 6.794740 4.152309 0.000000 4.059095 4.379326 3.815288 2.561580 3.573053 2.767904 2.182729 3.474336 3.126630 1.095909 3.444920 2.175893 3.920054 3.440182 2.690433 4.351619 0.000000 2.406334 3.387485 6.342901 4.110450 4.760290 2.726679 2.168832 3.452585 5.120742 3.434978 1.092764 3.921169 2.185217 3.447145 4.521334 5.597734 4.340157 0.000000 0.992623 3.164665 4.439356 2.666760 3.322188 2.023032 3.273722 2.614411 3.396880 4.493674 3.689569 5.700849 5.089986 5.949437 3.156042 4.140022 4.723219 3.240066 0.000000 5.777232 5.960876 6.278088 4.942027 5.831782 4.730434 3.441205 5.427661 5.608453 2.175248 3.923955 1.095467 3.440433 2.180068 4.940803 6.527027 2.500886 5.016611 6.640227 0.000000 4.772419 5.281271 8.079437 5.906129 6.635617 4.715327 3.437883 5.421956 6.931948 3.919584 2.173090 3.439647 1.095434 2.179786 6.143948 7.425673 5.015482 2.516226 5.691604 4.347294 0.000000 6.051129 6.323493 8.055864 6.218989 7.053770 5.453923 3.926646 6.182316 7.120618 3.441765 3.443916 2.179800 2.181523 1.095686 6.304889 7.799398 4.344583 4.354558 7.017584 2.512544 2.513340 0.000000 C9H8N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:14,12,13,10,11,7,8,9,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:22OO1O1NNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s4;s6;s2s5s6;s3s4s5;s7;s7;s10;s11;s12s13;s4;s5;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2667594 0.4949363 0.4323256 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= 5050 NPrTT= 26424 LenC2= 4722 LenP2D= 16598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.02D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -681.781494629617 -681.428886955673 0.352607673944 -681.901827439825 -0.472940484152 -682.117478740983 -0.215651301157 -682.122873944702 -0.005395203719 -682.125188476455 -0.002314531753 -682.125353875878 -0.000165399423 -682.125403132156 -0.000049256277 -682.125422121955 -0.000018989799 -682.125422958242 -0.000000836287 -682.125414223703 0.000008734539 -682.125414265001 -0.000000041297 -682.125414408569 -0.000000143569 -682.125414503324 -0.000000094754 -682.125414515749 -0.000000012425 -682.125414516671 -0.000000000922 -682.125414516717 -0.000000000046 -682.125414516718 -0.000000000001 -682.125414516724 -0.000000000006 -682.125414517 19 6.790029501023e+02 -3.322039281569e+03 1.096912655908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. 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= 12246 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= 7.68D-15 1.45D-09 XBig12= 2.69D+02 6.82D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.68D-15 1.45D-09 XBig12= 7.24D+01 1.47D+00. 66 vectors produced by pass 2 Test12= 7.68D-15 1.45D-09 XBig12= 4.01D-01 8.12D-02. 66 vectors produced by pass 3 Test12= 7.68D-15 1.45D-09 XBig12= 3.89D-04 1.66D-03. 57 vectors produced by pass 4 Test12= 7.68D-15 1.45D-09 XBig12= 1.02D-07 3.71D-05. 11 vectors produced by pass 5 Test12= 7.68D-15 1.45D-09 XBig12= 1.19D-11 2.88D-07. 3 vectors produced by pass 6 Test12= 7.68D-15 1.45D-09 XBig12= 2.78D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.427 11.131 117.519 2.096 -3.307 73.479 269.665 47.289 257.281 8.730 -6.391 127.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT951.800S Sat Sep 9 16:56:59 2017 -18.79761 -18.78082 -18.77018 -14.06997 -14.05454 -10.06336 -10.04176 -10.03813 -9.93327 -9.92086 -9.91807 -9.91759 -9.91564 -9.91399 -1.01347 -0.98528 -0.97140 -0.91397 -0.84739 -0.78980 -0.71669 -0.68588 -0.65919 -0.61968 -0.59638 -0.56187 -0.54566 -0.51068 -0.48718 -0.48348 -0.47640 -0.44403 -0.42001 -0.40788 -0.39715 -0.39047 -0.38752 -0.38391 -0.37300 -0.33547 -0.33345 -0.31953 -0.31075 -0.28617 -0.26948 -0.26034 -0.24806 -0.24063 -0.23598 -0.23053 -0.08945 -0.05163 -0.04808 -0.00900 0.03060 0.04089 0.06300 0.07812 0.09000 0.10257 0.11174 0.12405 0.13301 0.13636 0.14637 0.15517 0.16157 0.17973 0.19466 0.20278 0.21131 0.22617 0.24079 0.24678 0.25895 0.26617 0.28314 0.28789 0.30317 0.30967 0.33033 0.33551 0.34203 0.34722 0.35168 0.37128 0.37979 0.38417 0.39077 0.40172 0.40839 0.42827 0.43301 0.45031 0.45444 0.46879 0.47643 0.47836 0.50903 0.51410 0.53819 0.55042 0.57545 0.59562 0.61394 0.62593 0.63372 0.65350 0.67136 0.69404 0.71966 0.74220 0.74747 0.77155 0.77397 0.78813 0.80485 0.82026 0.83704 0.86205 0.88343 0.89058 0.90473 0.92363 0.93531 0.96920 0.99815 1.03148 1.05508 1.10451 1.11521 1.15488 1.17648 1.21884 1.26484 1.33073 1.35681 1.46366 1.48583 1.61708 1.64930 1.72166 22.26677 22.36726 22.43337 22.52648 22.54731 22.60425 22.65418 22.67447 22.76704 31.42010 31.49936 41.50321 41.50771 41.51707 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 O O O N N C C C C C C C C C H H H H H H H H -0.408142 -0.172669 -0.215104 -0.413991 -0.402845 0.003285 0.433207 0.144928 0.174361 -0.395822 -0.341224 -0.224737 -0.219052 -0.232182 0.343463 0.355511 0.246576 0.273443 0.358199 0.230483 0.230100 0.232212 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 O O O N N C C C C C C C C C -0.049943 -0.172669 -0.215104 -0.070528 -0.047334 0.003285 0.433207 0.144928 0.174361 -0.149246 -0.067781 0.005746 0.011048 0.000030 0.00000 -3.79735230e-01 1.66999790e-01 3.28898113e-01 1.51426624e+02 1.11307956e+01 1.17519392e+02 2.09623598e+00 -3.30745880e+00 7.34787878e+01 -6.4281 -2.4304 -0.0007 -0.0003 0.0006 7.0718 35.2931 56.3135 85.2303 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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