Gaussian 09 GINC-KIMIK2022 CBGUSER 000167203 EM64L-G09RevD.01 9-Sep-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 122.10300000000001 1 1 AuxInfo=1/0/N:10,8,9,7,5,6,4,2,3,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3/rA:24NC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14539.inp" -scrdir="/scratch/" chk=000167203.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 000167203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 7 5 8 6 9 5 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.3815 1.3816 1.4601 1.391 1.4913 1.3911 1.4912 1.3905 1.3906 1.4913 1.0868 1.0868 1.091 1.0909 1.0929 1.0943 1.0942 1.0958 1.0942 1.0943 1.0958 1.0954 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 5 1 1 6 5 5 6 2 2 4 3 3 4 1 1 1 13 13 14 2 2 2 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 7 7 5 8 8 6 9 9 6 10 10 4 11 11 4 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 118.9793 120.5092 120.5115 121.0732 118.6062 120.3207 121.0679 118.5952 120.3369 119.9353 120.0354 120.0293 119.4755 120.3669 120.1573 119.4688 120.3587 120.1722 111.0157 111.0184 107.6945 105.7354 110.7067 110.7071 111.2235 110.4821 111.174 109.9904 106.5034 107.3213 110.4923 111.2187 111.17 109.993 107.3223 106.4981 111.1723 111.1717 110.068 106.9591 108.6828 108.6836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 7 2 2 7 7 2 2 2 3 3 3 1 1 8 8 1 1 1 5 5 5 1 1 9 9 1 1 1 6 6 6 6 6 10 10 5 5 10 10 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 10 5 8 5 8 6 9 6 9 13 14 15 13 14 15 4 11 4 11 16 17 18 16 17 18 4 12 4 12 19 20 21 19 20 21 2 11 2 11 3 12 3 12 22 23 24 22 23 24 0.0287 179.9961 -179.9857 -0.0183 -0.0142 179.9814 -179.9998 -0.0042 -148.6317 -31.3192 90.0256 31.3537 148.6662 -89.989 -0.0241 -179.8252 -179.9909 0.208 -50.4498 71.9989 -168.9546 129.5178 -108.0335 11.013 -0.0047 179.8154 179.9998 -0.1801 -71.994 50.4617 168.9542 108.0016 -129.5427 -11.0502 0.0047 179.8062 -179.9994 -0.1979 0.0094 -179.811 -179.9864 0.1931 -149.5463 -30.5039 89.9752 30.4495 149.492 -90.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3814 LenP2D= 13513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.44D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00881 0.00882 0.00897 0.01524 0.01609 0.01635 0.01674 0.01871 0.02141 0.02200 0.02211 0.02218 0.06642 0.07058 0.07087 0.07370 0.07401 0.07408 0.07466 0.07491 0.15045 0.15920 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16078 0.16555 0.17949 0.22587 0.23466 0.24978 0.24989 0.24999 0.25003 0.26290 0.33221 0.33318 0.33667 0.34153 0.34184 0.34198 0.34245 0.34300 0.34322 0.34330 0.34432 0.34522 0.34704 0.34965 0.35144 0.35186 0.35550 0.39128 0.43133 0.45209 0.47207 0.47527 0.48614 0.50376 RFO step: Lambda=-1.43346996D-07. 1 2 3 0.00164487 0.00000149 0.00000000 0.00000135 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.63654 2.63653 2.82426 2.65421 2.84889 2.65421 2.84889 2.67836 2.67835 2.84718 2.06569 2.06569 2.07324 2.07323 2.08533 2.08699 2.09123 2.07866 2.09123 2.08699 2.07866 2.08316 2.08317 2.09367 2.11895 2.08191 2.08189 2.07547 2.09116 2.11655 2.07547 2.09117 2.11654 2.03978 2.12168 2.12169 2.12813 2.05864 2.09640 2.12812 2.05864 2.09641 1.91952 1.91952 1.92213 1.88874 1.90676 1.90676 1.96214 1.95540 1.91296 1.87909 1.87959 1.87086 1.95539 1.96214 1.91296 1.87908 1.87086 1.87959 1.95305 1.95303 1.92006 1.89695 1.86845 1.86843 -0.02748 3.10893 -3.13703 -0.00062 0.02748 -3.10893 3.13703 0.00062 -2.62542 -0.54696 1.55540 0.54752 2.62598 -1.55485 0.00448 3.14140 -3.13185 0.00507 -0.92135 1.19761 -3.01109 2.21493 -1.94929 0.12520 -0.00448 -3.14140 3.13185 -0.00507 -1.19770 0.92126 3.01100 1.94920 -2.21503 -0.12528 0.01713 -3.11970 -3.11554 0.03082 -0.01713 3.11969 3.11554 -0.03082 -2.64284 -0.50895 1.56567 0.50809 2.64198 -1.56658 0.00004 0.00003 -0.00016 0.00001 0.00005 0.00001 0.00005 0.00004 0.00004 0.00008 0.00000 0.00000 0.00004 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00004 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00027 0.00003 0.00008 0.00003 0.00008 0.00012 0.00012 0.00020 -0.00006 -0.00006 0.00012 0.00012 -0.00006 0.00012 -0.00002 0.00009 -0.00002 0.00012 0.00009 0.00012 0.00012 -0.00002 -0.00001 -0.00001 0.00000 0.00011 -0.00010 -0.00002 0.00011 -0.00009 -0.00002 0.00026 -0.00013 -0.00013 -0.00023 0.00017 0.00006 -0.00023 0.00016 0.00007 0.00009 0.00008 -0.00004 -0.00030 0.00009 0.00009 0.00003 0.00000 -0.00005 0.00020 -0.00023 0.00005 0.00000 0.00003 -0.00005 0.00020 0.00005 -0.00024 -0.00004 -0.00004 0.00007 -0.00036 0.00019 0.00019 0.00044 0.00046 0.00114 0.00117 -0.00045 -0.00046 -0.00115 -0.00116 -0.00021 -0.00048 -0.00035 0.00048 0.00021 0.00034 0.00014 0.00014 0.00012 0.00012 -0.00167 -0.00139 -0.00136 -0.00165 -0.00137 -0.00134 -0.00013 -0.00013 -0.00012 -0.00012 0.00139 0.00167 0.00136 0.00138 0.00166 0.00135 -0.00067 -0.00067 -0.00067 -0.00067 0.00067 0.00067 0.00066 0.00067 0.00026 -0.00026 0.00000 0.00026 -0.00026 0.00000 0.00006 0.00004 -0.00018 0.00000 0.00008 0.00000 0.00008 -0.00006 -0.00006 0.00009 0.00004 0.00004 -0.00003 -0.00003 0.00007 -0.00008 -0.00001 -0.00003 -0.00001 -0.00008 -0.00003 -0.00005 -0.00005 -0.00008 0.00003 0.00002 -0.00004 -0.00011 0.00007 0.00004 -0.00010 0.00003 0.00007 -0.00017 0.00009 0.00008 0.00018 -0.00004 -0.00014 0.00017 -0.00004 -0.00013 0.00014 0.00017 0.00015 -0.00009 -0.00020 -0.00019 -0.00002 -0.00003 -0.00007 -0.00006 0.00008 0.00011 -0.00003 -0.00002 -0.00007 -0.00007 0.00012 0.00009 -0.00019 -0.00019 0.00014 0.00013 0.00006 0.00006 0.00035 0.00065 0.00003 0.00033 -0.00035 -0.00068 -0.00002 -0.00035 0.00007 0.00015 0.00012 -0.00025 -0.00017 -0.00020 -0.00005 0.00015 -0.00035 -0.00015 -0.00079 -0.00090 -0.00083 -0.00049 -0.00060 -0.00053 0.00004 -0.00016 0.00037 0.00017 0.00093 0.00080 0.00085 0.00060 0.00047 0.00051 -0.00024 -0.00044 -0.00019 -0.00040 0.00025 0.00045 0.00020 0.00041 0.00003 -0.00008 -0.00002 0.00008 -0.00003 0.00003 0.00009 0.00008 -0.00045 0.00002 0.00016 0.00002 0.00016 0.00006 0.00006 0.00029 -0.00003 -0.00003 0.00009 0.00008 0.00001 0.00004 -0.00003 0.00006 -0.00003 0.00004 0.00006 0.00007 0.00007 -0.00009 0.00003 0.00001 -0.00005 0.00000 -0.00003 0.00003 0.00001 -0.00006 0.00005 0.00009 -0.00005 -0.00005 -0.00005 0.00012 -0.00007 -0.00005 0.00012 -0.00007 0.00023 0.00025 0.00011 -0.00039 -0.00011 -0.00010 0.00001 -0.00003 -0.00012 0.00014 -0.00015 0.00016 -0.00003 0.00000 -0.00012 0.00013 0.00017 -0.00015 -0.00022 -0.00022 0.00021 -0.00023 0.00025 0.00025 0.00080 0.00111 0.00118 0.00149 -0.00079 -0.00113 -0.00117 -0.00151 -0.00014 -0.00033 -0.00023 0.00023 0.00004 0.00015 0.00009 0.00029 -0.00023 -0.00003 -0.00246 -0.00229 -0.00219 -0.00214 -0.00197 -0.00187 -0.00009 -0.00030 0.00025 0.00005 0.00232 0.00248 0.00221 0.00197 0.00213 0.00186 -0.00091 -0.00112 -0.00086 -0.00107 0.00091 0.00112 0.00086 0.00107 0.00029 -0.00034 -0.00002 0.00034 -0.00028 0.00003 2.63663 2.63661 2.82381 2.65423 2.84905 2.65423 2.84905 2.67842 2.67841 2.84747 2.06566 2.06566 2.07333 2.07332 2.08533 2.08703 2.09120 2.07873 2.09121 2.08703 2.07873 2.08323 2.08324 2.09357 2.11897 2.08192 2.08185 2.07547 2.09113 2.11657 2.07548 2.09111 2.11659 2.03987 2.12163 2.12165 2.12808 2.05877 2.09633 2.12807 2.05877 2.09634 1.91975 1.91977 1.92224 1.88835 1.90666 1.90666 1.96215 1.95537 1.91283 1.87923 1.87943 1.87102 1.95536 1.96215 1.91284 1.87921 1.87102 1.87944 1.95283 1.95281 1.92027 1.89672 1.86871 1.86868 -0.02668 3.11004 -3.13586 0.00087 0.02668 -3.11007 3.13586 -0.00089 -2.62556 -0.54729 1.55517 0.54775 2.62602 -1.55470 0.00457 -3.14150 -3.13209 0.00503 -0.92382 1.19532 -3.01328 2.21279 -1.95125 0.12333 -0.00457 3.14149 3.13211 -0.00502 -1.19538 0.92374 3.01321 1.95117 -2.21290 -0.12342 0.01622 -3.12081 -3.11640 0.02975 -0.01622 3.12082 3.11641 -0.02975 -2.64255 -0.50929 1.56565 0.50843 2.64170 -1.56655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000024 0.007186 0.001645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.680364e-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 R24 1 1 1 2 2 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 7 5 8 6 9 5 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.3952 1.3952 1.4945 1.4045 1.5076 1.4045 1.5076 1.4173 1.4173 1.5067 1.0931 1.0931 1.0971 1.0971 1.1035 1.1044 1.1066 1.1 1.1066 1.1044 1.1 1.1024 1.1024 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 5 1 1 6 5 5 6 2 2 4 3 3 4 1 1 1 13 13 14 2 2 2 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 7 7 5 8 8 6 9 9 6 10 10 4 11 11 4 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 121.4068 119.2845 119.2836 118.9154 119.8147 121.2692 118.9156 119.8151 121.2686 116.8709 121.563 121.5641 121.9328 117.9516 120.1151 121.9326 117.9516 120.1153 109.9806 109.9806 110.1297 108.2168 109.2495 109.2492 112.4221 112.0363 109.6045 107.6637 107.6924 107.1922 112.0359 112.4224 109.6046 107.6633 107.1922 107.6927 111.9017 111.9006 110.0112 108.6872 107.0545 107.0529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 7 7 2 2 7 7 2 2 2 3 3 3 1 1 8 8 1 1 1 5 5 5 1 1 9 9 1 1 1 6 6 6 6 6 10 10 5 5 10 10 5 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 5 8 5 8 6 9 6 9 13 14 15 13 14 15 4 11 4 11 16 17 18 16 17 18 4 12 4 12 19 20 21 19 20 21 2 11 2 11 3 12 3 12 22 23 24 22 23 -1.5743 178.1288 -179.7386 -0.0355 1.5742 -178.1288 179.7386 0.0356 -150.4256 -31.3386 89.1176 31.3707 150.4576 -89.0861 0.2567 -180.011 -179.4419 0.2904 -52.7897 68.6182 -172.5225 126.9062 -111.6858 7.1734 -0.2565 180.0112 179.442 -0.2903 -68.6233 52.7841 172.5176 111.6809 -126.9117 -7.1783 0.9813 -178.7454 -178.5075 1.7658 -0.9814 178.7452 178.5074 -1.766 -151.4237 -29.1608 89.7064 29.1115 151.3744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,7,5,6,4,2,3,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3/rA:24NC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.381463 0.000000 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-0.05751 0.00009 -0.06230 -0.02104 -0.00023 -0.07050 -0.08512 -0.00003 0.01603 -0.01268 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15921 0.83097 0.83889 0.69490 1.00519 1.00787 1.07566 0.08502 0.03740 0.38387 1.17443 0.81397 0.77634 0.28118 0.94292 0.85924 0.74857 -0.01277 -0.10548 0.17498 1.17443 0.81397 0.77634 0.28126 0.94291 0.85914 0.74857 -0.01281 -0.10548 0.17501 1.17446 0.81389 0.77526 0.32981 0.95164 0.93856 0.68132 -0.11445 -0.21010 0.18913 1.17430 0.81394 0.75205 0.56984 0.91409 0.96178 0.78082 0.08350 0.17199 0.20766 1.17430 0.81394 0.75206 0.56990 0.91403 0.96178 0.78077 0.08352 0.17202 0.20769 1.17416 0.81430 0.73685 0.73721 0.73730 1.00606 0.98660 0.04756 0.19054 0.23030 1.17410 0.81430 0.72340 0.73517 0.94276 0.88336 0.94761 0.21102 0.15513 0.20610 1.17410 0.81430 0.72339 0.73517 0.94274 0.88346 0.94761 0.21092 0.15516 0.20613 1.17412 0.81430 0.72494 0.73426 0.86027 0.96116 0.94702 0.11288 0.22791 0.22043 0.51105 0.20574 0.51107 0.20569 0.51147 0.20162 0.51148 0.20160 0.50859 0.20513 0.50851 0.22345 0.50581 0.22127 0.50761 0.21540 0.50579 0.22128 0.50852 0.22345 0.50763 0.21537 0.50895 0.23930 0.50895 0.23927 0.50415 0.22250 -1.8746 0.0001 0.1317 1.8793 -34.6022 -40.6874 -59.2348 0.0004 0.0477 -0.0003 10.2393 4.1540 -14.3933 0.0004 0.0477 -0.0003 7.4598 -0.0033 1.0899 -3.8485 -0.0004 0.7890 -2.6304 0.0005 -0.1291 0.0005 -964.7790 -698.9924 -84.0676 0.0013 1.6473 0.0018 0.0028 5.2575 0.0014 -288.1230 -188.1874 -150.6234 -0.0013 -7.3595 0.0071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,7,5,6,4,2,3,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3/rA:24NC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.395196 0.000000 1.395193 2.433493 0.000000 2.828870 2.467269 2.467265 0.000000 2.411294 1.404545 2.801832 1.417326 0.000000 2.411297 2.801837 1.404549 1.417321 2.415263 0.000000 1.494536 2.494016 2.494003 4.323389 3.779689 3.779685 0.000000 2.512149 1.507568 3.806523 3.851147 2.538439 4.309180 2.875805 0.000000 2.512151 3.806527 1.507568 3.851139 4.309175 2.538434 2.875790 5.020303 0.000000 4.335248 3.850222 3.850229 1.506664 2.552328 2.552337 5.829781 5.089387 5.089392 0.000000 3.390918 2.146379 3.894520 2.181377 1.093116 3.417037 4.638977 2.718692 5.401600 2.775322 0.000000 3.390919 3.894524 2.146382 2.181374 3.417038 1.093115 4.638967 5.401604 2.718684 2.775341 4.339587 0.000000 2.134913 3.352386 2.629324 4.811886 4.510763 4.006778 1.097112 3.876723 2.471082 6.288849 5.449384 4.688591 0.000000 2.134910 2.629201 3.352476 4.811891 4.006697 4.510837 1.097108 2.470799 3.876890 6.288853 4.688470 5.449490 1.777598 0.000000 2.141616 3.008740 3.008496 4.812346 4.263085 4.262917 1.103507 3.235992 3.235533 6.297179 5.076506 5.076249 1.794341 1.794333 0.000000 2.808984 2.182325 4.139100 4.538974 3.319582 4.826655 2.760613 1.104389 5.170905 5.827868 3.557451 5.891849 3.837679 2.385631 2.751206 0.000000 2.908269 2.179286 4.223680 4.476047 3.230433 4.840233 2.969730 1.106632 5.313169 5.715239 3.409022 5.913110 3.807934 2.222436 3.547924 1.784933 0.000000 3.410731 2.143716 4.572818 4.029013 2.614583 4.798854 3.957424 1.099980 5.904928 5.022589 2.332587 5.876681 4.958847 3.559805 4.252314 1.779890 1.776004 0.000000 2.908301 4.223704 2.179281 4.476012 4.840225 3.230395 2.969783 5.313207 1.106633 5.715203 5.913103 3.408960 2.222641 3.808305 3.547550 5.525337 5.379223 6.262497 0.000000 2.808958 4.139088 2.182328 4.538993 4.826658 3.319611 2.760533 5.170874 1.104388 5.827910 5.891853 3.557491 2.386013 3.837673 2.750608 5.083044 5.525238 6.103018 1.784928 0.000000 3.410727 4.572815 2.143716 4.029003 4.798845 2.614580 3.957401 5.904921 1.099980 5.022600 5.876672 2.332585 3.560089 4.959010 4.251818 6.103018 6.262472 6.704411 1.776005 1.779892 0.000000 4.862287 4.610842 4.110909 2.173549 3.427566 2.724071 6.331636 5.940128 5.127353 1.102362 3.769582 2.536562 6.699527 6.933135 6.713387 6.575642 6.613863 5.949215 5.839880 5.842246 4.835303 0.000000 4.862273 4.111004 4.610725 2.173539 2.724227 3.427416 6.331624 5.127528 5.939944 1.102367 2.536871 3.769350 6.933123 6.699560 6.713332 5.842238 5.840219 4.835539 6.613764 6.575414 5.948952 1.791402 0.000000 4.813174 4.329414 4.329687 2.154063 3.071480 3.071861 6.279722 5.515615 5.516051 1.107922 3.206162 3.206823 6.646297 6.646254 6.895486 6.381776 5.964367 5.436668 5.964750 6.382186 5.437280 1.777380 1.777366 0.000000 1.7357064 1.2254639 0.7317558 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3809 LenP2D= 13454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.55D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -405.120278585599 -405.136702317882 -0.016423732283 -405.284123419991 -0.147421102109 -405.305091383602 -0.020967963611 -405.338008119840 -0.032916736237 -405.338445384863 -0.000437265024 -405.338473736871 -0.000028352008 -405.338480145212 -0.000006408341 -405.338507794069 -0.000027648857 -405.338508029835 -0.000000235766 -405.338508030370 -0.000000000535 -405.338508079224 -0.000000048854 -405.338508080420 -0.000000001195 -405.338508080484 -0.000000000064 -405.338508080505 -0.000000000021 -405.338508080512 -0.000000000007 -405.338508081 16 4.037901300632e+02 -1.995670571726e+03 6.523505469424e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.37537085e-01 4.55492688e-05 5.18062405e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024367921 -0.000061159 0.007074533 -0.006083314 0.017934741 -0.000853389 -0.006044735 -0.017789285 -0.000766898 0.028716266 -0.000114034 -0.000567899 -0.007846106 0.002240098 0.000363127 -0.007961344 -0.002125808 0.000325010 -0.009968181 -0.000023107 0.001522761 0.001250049 0.004410857 -0.004167417 0.001236457 -0.004440877 -0.004190332 0.003617163 -0.000017731 -0.007183068 -0.000940954 0.004074577 -0.000536584 -0.000901865 -0.004100726 -0.000532103 -0.000782264 -0.005474801 -0.000810198 -0.000780605 0.005487701 -0.000805043 -0.008679875 0.000000130 -0.004401656 -0.007159579 0.001997265 -0.001865341 -0.006512905 0.003283572 0.005198751 0.003350888 0.000989992 0.000734442 -0.006498531 -0.003265649 0.005180678 -0.007170459 -0.002000045 -0.001860924 0.003368940 -0.001025883 0.000734016 0.003226894 -0.004924371 0.000601649 0.003233555 0.004939678 0.000590619 0.004962585 0.000004865 0.006215265 0.028716266 0.006656056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -405.345637201735 -405.345660344948 -0.000023143213 -405.345660347477 -0.000000002529 -405.345660366415 -0.000000018938 -405.345660372458 -0.000000006043 -405.345660373318 -0.000000000859 -405.345660373341 -0.000000000024 -405.345660373350 -0.000000000009 -405.345660373 8 4.032333701297e+02 -1.981056620412e+03 6.454552876506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 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 -14.253673 -10.137293 -10.137286 -10.100163 -10.094070 -10.076344 -10.076332 -10.053391 -10.053387 -10.032404 -1.088716 -0.928958 -0.909053 -0.844664 -0.822679 -0.790116 -0.777081 -0.738067 -0.687653 -0.634864 -0.632705 -0.597871 -0.564249 -0.557208 -0.539189 -0.535746 -0.531113 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2.814744 2.969862 3.623375 57.406636 57.413756 57.412554 57.394336 57.394943 57.393378 57.385307 57.393778 57.385094 80.071309 4.032333701297D+02 PT564.800S Sat Sep 9 20:19:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C H H H H H H H H H H H H H H -0.118990 0.346618 0.346652 0.470475 -0.429970 -0.430003 -0.660870 -0.792953 -0.792984 -0.777300 0.283210 0.283237 0.286910 0.286916 0.286272 0.268035 0.272921 0.276989 0.272931 0.268033 0.276999 0.251750 0.251772 0.273350 1.00000 -10.07634 -10.07633 -10.05339 -10.05339 -10.03240 -1.08872 -0.92896 -0.90905 -0.84466 -0.82268 -0.79012 -0.77708 -0.73807 -0.68765 -0.63486 -0.63271 -0.59787 -0.56425 -0.55721 -0.53919 -0.53575 -0.53111 -0.53011 -0.51511 -0.51478 -0.50091 -0.49167 -0.48135 -0.47426 -0.46722 -0.41418 -0.39792 -0.24535 -0.21288 -0.09729 -0.09038 -0.07411 -0.04581 -0.03588 -0.03017 -0.02904 -0.02585 -0.01782 -0.01036 -0.00107 0.01002 0.01203 0.02582 0.02854 0.03439 0.04149 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0.00082 -0.42771 -0.00132 1.93783 0.00120 -0.54178 0.17948 -0.00090 -0.30599 0.00074 -0.00008 -0.15470 -0.25044 0.11552 0.13817 0.00024 -0.00013 -0.12527 0.27786 -0.01931 -0.25646 -0.00107 0.00019 -0.22130 -0.00018 -0.00746 -0.16561 0.00028 -0.16287 0.94993 -0.00062 -0.00070 0.15408 -0.07077 0.00013 -0.18772 0.00001 -0.32504 -0.39609 -0.00025 -0.69876 -0.10966 -0.00017 -1.23600 0.27591 -0.13341 -0.00040 1.16729 -0.00054 0.00043 0.31827 -1.10619 -0.00214 -1.09946 -0.00256 0.00177 0.63591 -1.29481 -0.46122 -0.00002 -0.00034 0.72593 0.00021 -0.43732 -0.04980 -0.00583 -0.05817 0.00002 -0.05939 -0.01320 -0.00004 -0.06946 -0.09004 0.00001 -0.01841 -0.01268 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15927 0.83096 0.83799 0.72061 0.99403 0.99840 1.06783 0.10864 0.04695 0.38587 1.17449 0.81399 0.77672 0.30435 0.93220 0.84780 0.74829 -0.01934 -0.09710 0.17657 1.17449 0.81399 0.77672 0.30436 0.93224 0.84778 0.74829 -0.01934 -0.09710 0.17657 1.17453 0.81394 0.77418 0.36684 0.93951 0.92256 0.67641 -0.12060 -0.19889 0.18932 1.17434 0.81397 0.75216 0.58379 0.90626 0.95467 0.77208 0.07063 0.16513 0.21746 1.17434 0.81397 0.75217 0.58379 0.90625 0.95468 0.77208 0.07064 0.16519 0.21746 1.17422 0.81431 0.73645 0.74274 0.72217 0.99902 0.98002 0.04948 0.18507 0.22926 1.17414 0.81433 0.72233 0.74365 0.93860 0.87239 0.94292 0.20908 0.15282 0.20819 1.17414 0.81433 0.72233 0.74365 0.93858 0.87241 0.94292 0.20902 0.15283 0.20820 1.17415 0.81433 0.72342 0.74568 0.84929 0.95909 0.94153 0.11188 0.23597 0.21876 0.50932 0.21921 0.50932 0.21921 0.50966 0.21025 0.50966 0.21024 0.50410 0.21081 0.50347 0.22776 0.50100 0.22932 0.50597 0.22204 0.50100 0.22932 0.50347 0.22777 0.50597 0.22204 0.50529 0.24059 0.50529 0.24059 0.49858 0.22965 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C H H H H H H H H H H H H H H -0.150562 0.342018 0.342008 0.462219 -0.410500 -0.410556 -0.632744 -0.778444 -0.778405 -0.774116 0.271471 0.271475 0.280091 0.280103 0.285093 0.268767 0.269674 0.271986 0.269674 0.268758 0.271984 0.254115 0.254129 0.271763 1.00000 -7.23228857e-01 1.63143198e-04 4.09414144e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8383 0.0004 0.1041 1.8412 -33.1611 -39.8974 -59.9100 -0.0002 0.1524 -0.0003 11.1618 4.4254 -15.5872 -0.0002 0.1524 -0.0003 9.4742 -0.0014 1.2666 -6.1134 -0.0017 0.8703 -2.9168 -0.0007 -0.2166 0.0000 -974.1689 -715.7960 -85.6133 0.0151 6.7016 0.0112 0.0058 8.1567 0.0035 -292.1288 -195.1091 -155.9594 -0.0009 -7.4689 0.0111 0 -405.3456604 5.171E-9 4.686E-5 8.2984941,3.2902065,-11.5887005,-0.0001826,0.1133026,-0.0002413 C01 [X(C9H14N1)] -0.619597 0.0001049 0.0427744 @ -0.000175376 0.000000041 0.000033865 0.000040709 0.000009429 -0.000020719 0.000041496 -0.000010626 -0.000021368 -0.000039126 0.000000593 -0.000015505 -0.000016935 0.000026970 -0.000007815 -0.000018031 -0.000026047 -0.000007805 0.000257973 -0.000001121 -0.000060971 -0.000072080 0.000034771 0.000023853 -0.000073814 -0.000032339 0.000025060 0.000112898 -0.000000067 0.000087120 0.000008299 -0.000003582 0.000020877 0.000008265 0.000003492 0.000020952 -0.000038239 -0.000016436 0.000022062 -0.000038713 0.000014202 0.000022064 -0.000026073 -0.000000128 -0.000000364 0.000008262 0.000011682 -0.000009906 -0.000003331 -0.000020412 0.000008851 0.000025748 0.000006043 -0.000013457 -0.000003828 0.000020881 0.000008608 0.000007713 -0.000011158 -0.000009975 0.000025853 -0.000006173 -0.000013546 -0.000010118 -0.000013373 -0.000035048 -0.000010075 0.000013386 -0.000035039 -0.000011475 -0.000000028 -0.000021793 122.10300000000001 AuxInfo=1/0/N:10,8,9,7,5,6,4,2,3,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3/rA:24NC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000167203 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H14N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.10300000000001 1 1 AuxInfo=1/0/N:10,8,9,7,5,6,4,2,3,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3/rA:24NC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14987.inp" -scrdir="/scratch/" chk=000167203-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 000167203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000255 0.000047 0.007869 0.002340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.815861e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 527.0223161730 128 296 128 37 37 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,7,5,6,4,2,3,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3/rA:24NC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.395196 0.000000 1.395192 2.433492 0.000000 2.828870 2.467269 2.467265 0.000000 2.411294 1.404545 2.801832 1.417326 0.000000 2.411297 2.801837 1.404549 1.417321 2.415263 0.000000 1.494536 2.494017 2.494003 4.323390 3.779689 3.779685 0.000000 2.512149 1.507569 3.806523 3.851148 2.538439 4.309180 2.875804 0.000000 2.512150 3.806526 1.507568 3.851139 4.309175 2.538434 2.875790 5.020303 0.000000 4.335249 3.850222 3.850229 1.506664 2.552328 2.552337 5.829781 5.089388 5.089393 0.000000 3.390918 2.146379 3.894520 2.181377 1.093116 3.417037 4.638977 2.718693 5.401600 2.775322 0.000000 3.390918 3.894523 2.146382 2.181373 3.417037 1.093114 4.638967 5.401604 2.718683 2.775342 4.339586 0.000000 2.134913 3.352386 2.629324 4.811886 4.510762 4.006778 1.097112 3.876723 2.471082 6.288849 5.449384 4.688590 0.000000 2.134910 2.629201 3.352475 4.811890 4.006697 4.510836 1.097107 2.470798 3.876889 6.288853 4.688470 5.449488 1.777598 0.000000 2.141616 3.008741 3.008496 4.812347 4.263084 4.262917 1.103508 3.235992 3.235533 6.297180 5.076506 5.076249 1.794341 1.794333 0.000000 2.808984 2.182325 4.139100 4.538974 3.319582 4.826655 2.760614 1.104389 5.170905 5.827868 3.557451 5.891849 3.837680 2.385631 2.751207 0.000000 2.908269 2.179285 4.223679 4.476047 3.230432 4.840232 2.969730 1.106632 5.313169 5.715239 3.409022 5.913109 3.807934 2.222436 3.547924 1.784933 0.000000 3.410731 2.143716 4.572818 4.029013 2.614583 4.798854 3.957424 1.099981 5.904928 5.022590 2.332588 5.876681 4.958847 3.559805 4.252315 1.779889 1.776003 0.000000 2.908301 4.223705 2.179282 4.476013 4.840224 3.230395 2.969783 5.313207 1.106634 5.715204 5.913103 3.408960 2.222641 3.808305 3.547551 5.525338 5.379223 6.262497 0.000000 2.808957 4.139087 2.182328 4.538993 4.826657 3.319610 2.760533 5.170874 1.104387 5.827910 5.891853 3.557490 2.386013 3.837672 2.750608 5.083044 5.525238 6.103017 1.784928 0.000000 3.410726 4.572815 2.143717 4.029003 4.798845 2.614580 3.957401 5.904920 1.099980 5.022600 5.876672 2.332585 3.560089 4.959009 4.251818 6.103018 6.262472 6.704411 1.776005 1.779891 0.000000 4.862287 4.610842 4.110908 2.173548 3.427566 2.724071 6.331636 5.940129 5.127353 1.102362 3.769582 2.536563 6.699527 6.933135 6.713387 6.575642 6.613863 5.949215 5.839880 5.842245 4.835304 0.000000 4.862273 4.111004 4.610725 2.173539 2.724227 3.427416 6.331624 5.127528 5.939944 1.102366 2.536870 3.769350 6.933123 6.699559 6.713332 5.842238 5.840219 4.835539 6.613765 6.575414 5.948952 1.791402 0.000000 4.813174 4.329413 4.329687 2.154063 3.071480 3.071861 6.279722 5.515615 5.516051 1.107922 3.206162 3.206823 6.646298 6.646254 6.895486 6.381775 5.964367 5.436668 5.964750 6.382185 5.437280 1.777380 1.777365 0.000000 C9H14N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,7,5,6,4,2,3,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3/rA:24NC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7357067 1.2254638 0.7317558 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= 3916 NPrTT= 19558 LenC2= 3809 LenP2D= 13454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.55D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -405.140155225898 -405.148368704957 -0.008213479060 -405.290782810892 -0.142414105934 -405.309452437527 -0.018669626635 -405.345007645069 -0.035555207542 -405.345574147268 -0.000566502200 -405.345607596723 -0.000033449455 -405.345616115785 -0.000008519061 -405.345659919037 -0.000043803253 -405.345660045761 -0.000000126724 -405.345660178150 -0.000000132389 -405.345660224922 -0.000000046772 -405.345660228505 -0.000000003583 -405.345660228590 -0.000000000084 -405.345660228617 -0.000000000028 -405.345660228625 -0.000000000008 -405.345660229 16 4.032333752511e+02 -1.981056657669e+03 6.454553060166e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35176966. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.49D-15 1.33D-09 XBig12= 2.30D+02 1.04D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.49D-15 1.33D-09 XBig12= 5.70D+01 1.44D+00. 72 vectors produced by pass 2 Test12= 4.49D-15 1.33D-09 XBig12= 2.31D-01 9.73D-02. 72 vectors produced by pass 3 Test12= 4.49D-15 1.33D-09 XBig12= 2.15D-05 7.54D-04. 35 vectors produced by pass 4 Test12= 4.49D-15 1.33D-09 XBig12= 1.68D-09 5.77D-06. 2 vectors produced by pass 5 Test12= 4.49D-15 1.33D-09 XBig12= 9.47D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.601 0.002 115.823 1.153 0.000 58.863 233.132 0.006 210.351 2.060 0.000 93.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT745.400S Sat Sep 9 20:22:47 2017 -14.25367 -10.13729 -10.13729 -10.10016 -10.09407 -10.07634 -10.07633 -10.05339 -10.05339 -10.03240 -1.08872 -0.92896 -0.90905 -0.84466 -0.82268 -0.79012 -0.77708 -0.73807 -0.68765 -0.63486 -0.63270 -0.59787 -0.56425 -0.55721 -0.53919 -0.53575 -0.53111 -0.53011 -0.51511 -0.51478 -0.50091 -0.49167 -0.48135 -0.47426 -0.46722 -0.41418 -0.39792 -0.24535 -0.21288 -0.09729 -0.09038 -0.07411 -0.04581 -0.03588 -0.03017 -0.02904 -0.02585 -0.01782 -0.01036 -0.00107 0.01003 0.01203 0.02582 0.02854 0.03439 0.04149 0.05433 0.06353 0.07424 0.08469 0.08750 0.10087 0.10630 0.11991 0.12668 0.13620 0.14194 0.14578 0.15365 0.15991 0.18295 0.19571 0.20843 0.21130 0.21995 0.24893 0.24990 0.26120 0.26138 0.27670 0.29154 0.30969 0.31288 0.32555 0.33214 0.35132 0.41698 0.44346 0.48952 0.50751 0.54772 0.57503 0.59659 0.70239 0.70783 0.74824 0.76244 0.78855 0.80873 0.82292 0.86892 0.88897 0.90747 0.91678 0.93893 0.94350 0.94527 0.97736 0.97830 0.98094 0.99645 1.04194 1.11896 1.13481 1.16253 1.20060 1.20904 1.28882 22.15942 22.32404 22.37153 22.39407 22.47386 22.47777 22.49547 22.51658 22.58548 31.29980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C H H H H H H H H H H H H H H -0.150563 0.342019 0.342009 0.462215 -0.410497 -0.410553 -0.632741 -0.778442 -0.778404 -0.774117 0.271470 0.271473 0.280090 0.280103 0.285092 0.268767 0.269673 0.271985 0.269674 0.268758 0.271982 0.254114 0.254129 0.271764 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.150563 0.342019 0.342009 0.462215 -0.139027 -0.139079 0.212544 0.031983 0.032010 0.005890 1.00000 -6.19773638e-01 3.96008650e-05 4.00947333e-02 1.29600967e+02 2.12706096e-03 1.15822567e+02 1.15325883e+00 -2.64990040e-04 5.88632426e+01 -5.0477 -0.0007 -0.0004 0.0001 9.0683 10.7974 30.9362 67.3913 101.8465 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7657 67.3889 101.8445 171.3700 195.1962 233.1187 235.1271 274.4648 321.3051 332.5492 412.7119 451.9260 498.1846 538.3900 542.6877 557.3171 572.4375 715.0769 730.2721 869.6354 910.4186 914.5825 962.2749 1015.0440 1024.7112 1035.8126 1044.7273 1047.1946 1049.3921 1113.7073 1124.7436 1146.8196 1198.1511 1272.0474 1324.5027 1333.6538 1401.3402 1408.1875 1409.5387 1420.4445 1423.9115 1443.9043 1453.9622 1463.9838 1470.4386 1472.4530 1478.7115 1488.4421 1490.6470 1510.7923 1567.7194 1638.5621 2987.5928 2991.5872 2991.6134 3027.6692 3071.5329 3071.9890 3073.9445 3113.4152 3122.8984 3123.1819 3137.2841 3167.8559 3173.9217 3176.2844 1.0170 1.0684 2.4842 2.7671 2.4560 1.1308 1.1109 2.5258 2.9662 2.7489 2.3802 5.0305 3.0328 3.0497 2.9168 3.8590 4.2199 3.1698 3.8989 1.2373 2.5588 1.3174 3.4847 1.4335 1.6381 1.3909 1.6053 1.5977 1.5696 1.4308 1.8556 4.5507 1.6856 1.4301 3.9155 4.5544 1.1840 1.3846 1.2831 1.6434 1.6202 1.1272 1.0848 1.1158 1.0891 1.0944 1.2596 1.0813 1.4771 1.1141 5.6841 6.0242 1.0420 1.0413 1.0412 1.0402 1.0963 1.0963 1.0913 1.1012 1.0978 1.0976 1.0957 1.1024 1.0933 1.0946 0.0006 0.0029 0.0152 0.0479 0.0551 0.0362 0.0362 0.1121 0.1804 0.1791 0.2389 0.6053 0.4435 0.5208 0.5061 0.7062 0.8147 0.9550 1.2251 0.5513 1.2496 0.6493 1.9011 0.8702 1.0134 0.8792 1.0323 1.0323 1.0184 1.0456 1.3831 3.5263 1.4257 1.3634 4.0471 4.7727 1.3699 1.6177 1.5020 1.9536 1.9355 1.3846 1.3511 1.4090 1.3875 1.3980 1.6227 1.4114 1.9339 1.4983 8.2309 9.5296 5.4799 5.4910 5.4905 5.6183 6.0937 6.0957 6.0754 6.2894 6.3078 6.3080 6.3538 6.5179 6.4893 6.5066 0.9400 0.1504 0.8675 6.0720 0.0152 0.3255 0.1833 0.1935 2.2614 0.9528 0.3365 0.6481 0.0015 0.0393 4.1020 0.6365 0.3237 2.6808 2.7563 18.0118 2.0248 0.0409 0.1063 0.2514 5.6373 0.8892 9.3612 26.4719 0.7432 4.1270 5.8114 9.1956 1.6857 0.0014 5.9434 5.8967 50.3478 13.4429 24.0027 2.1174 16.8795 38.7897 0.8325 3.7780 19.0102 63.8816 9.3175 13.8450 64.3809 9.8868 94.4648 157.9498 0.4782 0.0901 1.1489 2.7524 0.3978 5.0813 6.9594 5.2215 5.0523 2.2458 4.0399 0.6899 0.3842 0.1637 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.02 0.01 -0.25 0.50 -0.01 -0.25 -0.50 0.00 0.61 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.06 0.00 -0.02 -0.02 -0.01 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 -0.05 -0.20 -0.48 0.05 -0.20 0.48 0.00 0.63 0.00 -0.09 -0.07 0.05 0.05 0.01 0.03 -0.05 -0.01 -0.10 -0.05 0.01 -0.03 0.09 -0.07 -0.05 0.05 -0.01 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 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