Gaussian 09 GINC-KIMIK2075 CBGUSER 000138470 EM64L-G09RevD.01 12-Jul-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 206.09199999999993 0 1 AuxInfo=1/0/N:15,13,14,12,10,11,9,6,7,8,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:22OO1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s7s9;s8s9;s1;s10s12;s11s12;s1;s13;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16851.inp" -scrdir="/scratch/" chk=000138470.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138470 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 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 6 6 6 7 8 9 9 10 11 12 12 13 14 15 15 15 12 15 7 8 7 8 9 18 19 10 11 10 11 13 14 13 14 16 17 20 21 22 1.3612 1.4267 1.2531 1.2531 1.2532 1.2532 1.4166 1.0086 1.0085 1.4234 1.4233 1.3947 1.395 1.3948 1.3949 1.395 1.395 1.0876 1.0841 1.0953 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 18 2 2 4 3 3 5 6 6 10 7 7 9 8 8 9 1 1 13 10 10 12 11 11 12 1 1 1 20 20 21 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 18 19 19 4 10 10 5 11 11 10 11 11 9 13 13 9 14 14 13 14 14 12 16 16 12 17 17 20 21 22 21 22 22 117.0701 121.4154 121.4206 117.164 122.3088 118.8448 118.8464 122.3073 118.8457 118.847 120.0033 119.9901 120.0066 121.2749 118.7268 119.9983 121.2755 118.7276 119.9969 120.0014 120.0053 119.9933 120.0074 121.9697 118.0229 119.9975 118.5372 121.4653 111.6208 111.6223 107.0868 112.4536 106.831 106.8378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 18 18 19 19 2 2 4 4 3 3 5 5 6 6 11 11 6 6 10 10 7 7 9 9 8 8 9 9 1 1 14 14 1 1 13 13 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 13 14 20 21 22 10 11 10 11 9 13 9 13 9 14 9 14 7 13 7 13 8 14 8 14 12 16 12 16 12 17 12 17 10 16 10 16 11 17 11 17 179.9955 -0.0045 63.4059 -63.3954 -179.9992 0.0067 -179.9886 179.9534 -0.0419 -179.9896 0.0058 -0.0157 179.9797 179.9941 -0.006 -0.0207 179.9791 0.0 -179.9953 179.9953 0.0 -0.0002 -180.0 -179.9954 0.0047 179.9999 -0.0014 -0.0047 179.994 179.9954 -0.0046 -0.0047 179.9953 -179.9953 0.006 0.0047 -179.994 180.0 0.0 0.0 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 107 132 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= 5460 NPrTT= 28777 LenC2= 4974 LenP2D= 17202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.18D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01339 0.01382 0.01383 0.01384 0.01471 0.01472 0.01910 0.01935 0.01941 0.02155 0.02155 0.02156 0.02156 0.02158 0.02164 0.02205 0.09597 0.09913 0.10744 0.11639 0.15702 0.16000 0.16001 0.16007 0.16021 0.16178 0.20320 0.23516 0.23666 0.24175 0.25000 0.25000 0.25000 0.25027 0.25407 0.30663 0.33692 0.34202 0.34244 0.34851 0.35139 0.36028 0.38057 0.41067 0.41698 0.42112 0.43450 0.45414 0.45539 0.45988 0.46161 0.46235 0.46751 0.55254 0.66667 0.75624 0.80261 0.81283 0.82171 0.92607 RFO step: Lambda=-4.49331095D-06. 1 2 3 0.00177145 0.00000171 0.00000000 0.00000181 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.63506 2.77817 2.43520 2.44239 2.47385 2.47694 2.57023 1.94188 1.94313 2.77665 2.76502 2.74856 2.73819 2.65218 2.66921 2.66773 2.66028 2.06494 2.06420 2.09118 2.09118 2.07601 2.04759 2.04468 2.04146 2.19705 2.13208 2.07354 2.07756 2.12825 2.07272 2.08222 2.14172 2.14482 1.99664 2.11817 2.02645 2.13856 2.11882 2.02136 2.14300 2.01758 2.18273 2.08287 2.10653 2.07942 2.09724 2.09875 2.03973 2.14470 1.93875 1.93875 1.83072 1.91846 1.91774 1.91774 3.14159 -0.00001 1.07060 -1.07058 -3.14158 -0.00013 3.14149 -3.14156 0.00006 -3.14097 0.00059 -0.00052 3.14104 -3.14099 0.00060 -0.00079 3.14080 -0.00002 -3.14157 3.14155 0.00000 -0.00001 3.14159 -3.14158 0.00002 -3.14157 0.00003 -0.00001 3.14159 3.14158 0.00001 -0.00002 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 -0.00001 0.00000 3.14157 0.00003 -0.00018 0.00040 0.00035 0.00023 0.00017 0.00011 0.00004 -0.00004 0.00035 0.00022 0.00037 0.00009 0.00022 0.00012 0.00003 0.00019 0.00008 0.00008 0.00005 0.00005 0.00012 0.00044 0.00017 0.00016 -0.00033 0.00006 -0.00033 0.00027 0.00034 0.00000 -0.00034 0.00036 -0.00053 0.00017 0.00066 -0.00039 -0.00028 -0.00019 0.00025 -0.00006 -0.00015 0.00013 0.00002 0.00015 0.00001 -0.00015 0.00000 0.00011 -0.00010 0.00004 0.00004 0.00009 -0.00003 -0.00007 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00005 0.00005 0.00006 -0.00007 -0.00006 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00078 0.00068 0.00057 -0.00046 -0.00067 0.00007 -0.00013 -0.00024 0.00065 0.00089 0.00001 -0.00001 -0.00036 -0.00053 0.00000 0.00003 0.00002 -0.00003 0.00014 0.00014 -0.00002 0.00066 0.00082 0.00094 -0.00176 0.00005 -0.00067 0.00061 0.00023 -0.00051 0.00027 0.00059 0.00006 -0.00065 -0.00014 -0.00030 0.00044 -0.00067 0.00005 0.00062 -0.00015 0.00007 0.00008 -0.00019 0.00002 0.00016 -0.00030 0.00043 -0.00013 0.00037 0.00037 0.00060 -0.00088 -0.00020 -0.00020 0.00000 0.00000 -0.00030 0.00031 0.00001 0.00007 0.00006 0.00004 0.00003 -0.00043 -0.00041 0.00041 0.00043 -0.00055 -0.00053 0.00057 0.00059 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00017 -0.00027 0.00010 0.00004 0.00023 0.00031 0.00012 0.00001 -0.00002 0.00037 0.00029 0.00028 0.00040 0.00088 0.00082 0.00003 0.00049 0.00014 0.00022 0.00009 0.00009 0.00040 0.00114 0.00066 0.00064 -0.00130 0.00069 -0.00020 -0.00049 0.00086 0.00002 -0.00088 -0.00058 -0.00105 0.00162 0.00134 -0.00004 -0.00129 0.00085 0.00042 -0.00127 -0.00030 0.00026 0.00003 0.00052 0.00041 -0.00093 0.00039 0.00035 -0.00074 0.00012 0.00011 0.00002 0.00068 -0.00050 -0.00050 0.00000 0.00001 0.00052 -0.00052 0.00000 0.00005 0.00007 -0.00021 -0.00019 -0.00037 -0.00035 0.00035 0.00036 -0.00002 -0.00006 -0.00002 -0.00006 0.00003 0.00002 0.00001 0.00000 -0.00006 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00105 0.00077 0.00061 -0.00023 -0.00036 0.00019 -0.00013 -0.00026 0.00102 0.00119 0.00029 0.00039 0.00052 0.00029 0.00003 0.00051 0.00016 0.00019 0.00022 0.00022 0.00038 0.00179 0.00148 0.00158 -0.00306 0.00074 -0.00086 0.00012 0.00109 -0.00049 -0.00060 0.00002 -0.00099 0.00097 0.00120 -0.00035 -0.00085 0.00018 0.00046 -0.00064 -0.00044 0.00033 0.00011 0.00033 0.00044 -0.00076 0.00008 0.00078 -0.00086 0.00048 0.00048 0.00062 -0.00019 -0.00070 -0.00070 0.00000 0.00001 0.00022 -0.00021 0.00000 0.00012 0.00013 -0.00018 -0.00016 -0.00080 -0.00076 0.00076 0.00079 -0.00057 -0.00058 0.00055 0.00054 0.00004 0.00001 0.00003 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 2.63501 2.77712 2.43597 2.44299 2.47362 2.47658 2.57043 1.94175 1.94287 2.77767 2.76621 2.74885 2.73858 2.65270 2.66950 2.66776 2.66080 2.06510 2.06439 2.09140 2.09140 2.07639 2.04938 2.04616 2.04303 2.19399 2.13283 2.07268 2.07768 2.12934 2.07223 2.08161 2.14174 2.14383 1.99761 2.11937 2.02611 2.13771 2.11900 2.02183 2.14236 2.01714 2.18306 2.08298 2.10686 2.07985 2.09647 2.09884 2.04051 2.14383 1.93923 1.93923 1.83134 1.91827 1.91704 1.91704 3.14159 0.00000 1.07082 -1.07080 -3.14158 -0.00001 -3.14156 3.14145 -0.00011 3.14142 -0.00017 0.00024 -3.14136 -3.14156 0.00001 -0.00024 3.14134 0.00003 -3.14157 3.14158 -0.00001 -0.00005 3.14156 3.14158 0.00000 -3.14158 0.00000 0.00001 -3.14159 -3.14157 0.00002 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000663 0.000176 0.006150 0.001771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.965054e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 6 6 6 7 8 9 9 10 11 12 12 13 14 15 15 15 12 15 7 8 7 8 9 18 19 10 11 10 11 13 14 13 14 16 17 20 21 22 1.3944 1.4701 1.2886 1.2925 1.3091 1.3107 1.3601 1.0276 1.0283 1.4693 1.4632 1.4545 1.449 1.4035 1.4125 1.4117 1.4078 1.0927 1.0923 1.1066 1.1066 1.0986 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 12 9 9 18 2 2 4 3 3 5 6 6 10 7 7 9 8 8 9 1 1 13 10 10 12 11 11 12 1 1 1 20 20 21 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 18 19 19 4 10 10 5 11 11 10 11 11 9 13 13 9 14 14 13 14 14 12 16 16 12 17 17 20 21 22 21 22 22 117.3183 117.1515 116.9668 125.8817 122.1593 118.8052 119.0355 121.9395 118.7583 119.3022 122.7118 122.889 114.3992 121.3622 116.1072 122.5307 121.3994 115.8155 122.7851 115.5991 125.0611 119.3398 120.6955 119.1418 120.1627 120.2497 116.8682 122.8821 111.0822 111.0823 104.8924 109.9198 109.8784 109.8784 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 15 15 12 12 12 18 18 19 19 2 2 4 4 3 3 5 5 6 6 11 11 6 6 10 10 7 7 9 9 8 8 9 9 1 1 14 14 1 1 13 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 13 14 20 21 22 10 11 10 11 9 13 9 13 9 14 9 14 7 13 7 13 8 14 8 14 12 16 12 16 12 17 12 17 10 16 10 16 11 17 11 179.9998 -0.0007 61.3409 -61.3399 -179.9995 -0.0072 -180.0058 180.0018 0.0032 180.0358 0.0339 -0.0298 -180.0317 -179.9656 0.0342 -0.0453 179.9544 -0.0009 -179.9988 179.9978 -0.0001 -0.0005 179.9997 180.0008 0.001 -179.9987 0.0016 -0.0007 -180.0004 -180.0009 0.0003 -0.0011 180.0001 -179.9997 -0.0001 0.0007 -179.9997 180.0006 -0.0006 0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.09199999999993 AuxInfo=1/0/N:15,13,14,12,10,11,9,6,7,8,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:22OO1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s7s9;s8s9;s1;s10s12;s11s12;s1;s13;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.935482 0.000000 4.935590 7.027814 0.000000 5.925185 2.195286 6.275322 0.000000 5.925194 6.275235 2.195309 4.917573 0.000000 5.567617 4.094556 4.094474 2.465215 2.465037 0.000000 4.811860 1.253102 6.007817 1.253153 5.072191 2.842109 0.000000 4.811857 6.007771 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13221 0.85946 0.93969 0.88394 1.03070 1.13008 1.31245 0.16241 0.30991 0.46656 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0.98009 0.91307 0.76528 0.17421 0.20267 0.24057 1.17427 0.81429 0.74870 0.68899 0.69787 0.99606 0.97761 0.04825 0.24071 0.17842 0.50312 0.17909 0.50850 0.17199 0.47861 0.15336 0.47852 0.15322 0.51565 0.25162 0.51565 0.25163 0.51443 0.22194 2.9407 2.4118 -0.0009 3.8032 -98.6362 -88.8479 -84.3458 19.0607 0.0005 0.0053 -8.0262 1.7621 6.2641 19.0607 0.0005 0.0053 59.8031 10.3320 -0.0015 -9.2344 35.0682 0.0108 -3.5147 -3.4938 -0.0179 -0.0031 -2422.8143 -1773.8677 -84.2325 151.7417 -0.0109 113.8440 0.0514 -0.0012 0.0000 -624.6812 -355.8329 -307.7700 -0.0050 0.0085 -21.6411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.09199999999993 AuxInfo=1/0/N:15,13,14,12,10,11,9,6,7,8,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:22OO1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s7s9;s8s9;s1;s10s12;s11s12;s1;s13;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866971 0.000000 5.026867 7.184277 0.000000 6.001699 2.273819 6.538369 0.000000 6.101448 6.541992 2.276157 5.233428 0.000000 5.657011 4.241904 4.241213 2.623642 2.625089 0.000000 4.807062 1.288650 6.178995 1.309107 5.323517 2.956266 0.000000 4.922643 6.176415 1.292456 5.316679 1.310740 2.951800 5.080333 0.000000 4.297322 3.705285 3.698827 2.863350 2.861144 1.360110 2.549307 2.539621 0.000000 3.678245 2.375762 4.812099 2.395807 4.304050 2.470534 1.469341 3.811952 1.454475 0.000000 3.755707 4.815187 2.372981 4.300707 2.395040 2.467750 3.816600 1.463188 1.448988 2.440545 0.000000 1.394416 4.122263 4.111102 4.836529 4.834188 4.266395 3.754276 3.745475 2.906285 2.446517 2.445473 0.000000 2.374525 2.711026 4.975406 3.632403 5.090384 3.753192 2.437956 4.271642 2.506127 1.403473 2.811065 1.411704 0.000000 2.486258 4.987136 2.703659 5.097190 3.636936 3.760808 4.284779 2.436402 2.512208 2.818002 1.412486 1.407760 2.433566 0.000000 1.470143 6.311521 4.850247 7.276336 6.412837 6.536640 6.148650 5.126581 5.201909 4.892178 4.293955 2.446903 3.718905 2.881912 0.000000 2.582248 2.325044 6.040149 3.913485 6.164167 4.626329 2.607855 5.364268 3.484459 2.158104 3.903739 2.176493 1.092718 3.426763 4.048477 0.000000 2.810764 6.060739 2.273238 6.161546 3.874746 4.607362 5.376723 2.566324 3.470968 3.909154 2.140766 2.201061 3.444316 1.092325 2.612684 4.359872 0.000000 6.175581 3.818281 5.265538 1.827391 3.595052 1.027600 2.559532 3.977841 2.044867 2.633312 3.374079 4.822204 4.030092 4.556134 7.202309 4.724168 5.485199 0.000000 6.209530 5.266972 3.818560 3.594370 1.828010 1.028259 3.983013 2.556183 2.043434 3.377187 2.630416 4.821203 4.548518 4.036697 6.909130 5.500071 4.696456 1.830819 0.000000 2.134545 6.707943 4.479038 7.488655 6.162492 6.529825 6.434023 4.875565 5.247166 5.118755 4.215904 2.768528 4.083257 2.868426 1.106604 4.538594 2.404866 7.258747 6.808314 0.000000 2.134546 6.708133 4.478779 7.488806 6.162232 6.529821 6.434023 4.875573 5.247158 5.118746 4.215903 2.768523 4.083252 2.868423 1.106604 4.538591 2.404877 7.258716 6.808303 1.812065 0.000000 2.048988 6.836964 5.925050 8.049749 7.509299 7.530379 6.853047 6.224915 6.179503 5.710504 5.358274 3.319088 4.423362 3.951506 1.098578 4.514399 3.705885 8.138605 7.955698 1.805042 1.805042 0.000000 0.6624669 0.5342499 0.2963187 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= 160 160 160 160 160 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 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= 5460 NPrTT= 28777 LenC2= 4954 LenP2D= 17036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.58D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -809.709609771938 -809.858611831108 -0.149002059170 -810.018309367339 -0.159697536232 -806.075037693676 3.943271673663 -809.606505465159 -3.531467771483 -810.086718669012 -0.480213203853 -809.981979922252 0.104738746760 -810.161661785820 -0.179681863569 -810.167415851966 -0.005754066146 -810.168248379505 -0.000832527539 -810.168417155597 -0.000168776092 -810.168463424831 -0.000046269234 -810.168469134621 -0.000005709790 -810.168499182556 -0.000030047935 -810.168498763751 0.000000418805 -810.168499212049 -0.000000448297 -810.168499339572 -0.000000127524 -810.168499413328 -0.000000073755 -810.168499419136 -0.000000005809 -810.168499419537 -0.000000000401 -810.168499419645 -0.000000000108 -810.168499419655 -0.000000000010 -810.168499419681 -0.000000000027 -810.168499420 23 8.081087533486e+02 -3.925510276800e+03 1.293475506118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15697432e+00 9.48859631e-01 -3.54391126e-04 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 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.017138855 0.027913661 0.000000642 -0.022793769 0.046236928 0.000014742 0.053196105 0.009057406 -0.000017525 -0.038708111 -0.047681104 0.000010509 -0.015638605 -0.060090879 -0.000001466 0.010436521 0.021332075 -0.000016506 0.016721733 0.013761887 -0.000045620 -0.002644530 0.023091734 0.000025158 -0.042657604 -0.089779341 -0.000007313 0.012611626 0.027124550 0.000019480 0.009923095 0.022006105 -0.000009522 0.008120931 -0.014420507 0.000001005 -0.005139888 0.015957343 0.000003308 0.007829704 -0.008922243 -0.000001579 0.016984228 0.015149857 -0.000005518 -0.005839395 0.000817899 0.000003438 0.003981895 -0.003488239 -0.000002596 -0.010164276 0.011856286 0.000003956 0.015697626 -0.001204265 0.000021078 0.004076961 -0.007024434 -0.003889889 0.004074709 -0.007015469 0.003887658 -0.002930101 0.005320750 0.000006558 0.089779341 0.021022184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -810.201476920999 -810.201595828807 -0.000118907809 -810.201517330897 0.000078497911 -810.201596074480 -0.000078743584 -810.201601079402 -0.000005004922 -810.201601880670 -0.000000801268 -810.201601953174 -0.000000072504 -810.201601954627 -0.000000001452 -810.201601955521 -0.000000000894 -810.201601955631 -0.000000000110 -810.201601955608 0.000000000023 -810.201601955623 -0.000000000016 -810.201601956 12 8.068334151853e+02 -3.876081807653e+03 1.269685256892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827012 -18.815934 -18.814247 -18.813026 -18.810918 -14.227970 -14.224608 -14.048775 -10.025653 -10.009556 -10.003897 -10.002288 -9.976345 -9.962013 -9.961566 -1.123329 -1.118986 -1.005042 -0.967665 -0.963291 -0.900412 -0.830540 -0.790367 -0.745543 -0.685678 -0.672641 -0.658063 -0.579601 -0.575400 -0.523056 -0.517367 -0.508936 -0.497130 -0.487288 -0.480018 -0.479842 -0.473961 -0.456859 -0.442047 -0.436554 -0.415363 -0.403001 -0.393287 -0.385576 -0.353062 -0.320570 -0.290660 -0.289262 -0.280630 -0.280404 -0.275816 -0.269198 -0.260033 -0.249850 -0.217162 -0.161152 -0.141473 -0.062245 -0.055521 0.010806 0.026044 0.050326 0.065084 0.066528 0.076757 0.096326 0.123906 0.125351 0.131430 0.144584 0.145246 0.149191 0.161089 0.173420 0.183645 0.204071 0.214549 0.227345 0.234415 0.235786 0.243113 0.250795 0.266691 0.284260 0.290390 0.292733 0.309484 0.322329 0.333226 0.351003 0.361201 0.361500 0.364784 0.371437 0.373247 0.407954 0.425863 0.443639 0.448218 0.472593 0.484459 0.494994 0.526223 0.537160 0.540382 0.548301 0.565467 0.569900 0.575680 0.596553 0.639125 0.645247 0.654996 0.672033 0.678401 0.696272 0.702479 0.720229 0.743677 0.767884 0.772696 0.807972 0.829045 0.845491 0.885544 0.898528 0.912668 0.933768 0.975113 0.985546 0.998052 1.029000 1.053683 1.060009 1.070275 1.092873 1.140262 1.189035 1.205259 1.267284 1.323312 1.372474 1.415706 1.439447 1.542337 1.578772 1.693206 1.753003 1.790664 22.193672 22.486352 22.515864 22.555426 22.613092 22.645534 22.725371 31.310730 31.352356 31.465367 41.434663 41.445454 41.513618 41.545676 41.550707 29.116274 29.116853 29.116654 29.116947 29.116799 22.047129 22.047139 22.044371 15.956249 15.955892 15.954244 15.953998 15.958149 15.952595 15.952867 2.478716 2.472346 2.534218 2.776507 2.785300 1.909836 1.763550 1.926125 1.957048 1.816566 1.922614 1.809594 1.930082 1.958636 1.845166 1.657595 1.919690 1.872230 1.602503 1.720996 1.916091 2.221161 2.445727 1.208833 2.017676 1.690365 1.499752 1.258903 1.505212 1.333166 2.188104 1.644433 1.958172 2.384650 2.270184 2.275150 2.422661 2.556947 2.639774 1.914269 2.306000 2.609605 2.018376 1.915855 2.397282 2.613792 2.974139 1.603643 2.107631 2.084502 2.087838 2.031926 2.178406 1.933279 2.221942 1.194785 2.724989 1.689429 2.106095 2.069597 1.099161 2.641519 1.347608 2.736282 1.284022 2.587538 1.221037 2.066639 1.414906 2.348021 1.413201 1.503969 1.959808 1.574620 2.497091 2.157018 1.567594 2.145720 2.836608 1.557855 2.351324 2.271898 2.046550 1.935167 1.719397 2.197670 2.252855 2.518439 2.812433 2.143818 2.397198 1.822970 2.490772 3.012602 2.180633 2.507027 2.655179 2.523314 2.661011 2.440300 2.462661 2.422362 2.290714 2.473014 2.713704 2.336679 2.376261 2.774029 2.565741 2.565613 2.743751 2.510034 2.835548 2.936939 2.785257 2.803733 2.496246 2.728583 2.918074 2.977134 2.975438 3.181855 2.724882 2.922193 2.704979 3.800659 3.139725 3.958607 3.583992 4.783064 4.940157 5.353132 5.369776 5.385225 57.415181 57.390790 57.411125 57.411669 57.392924 57.399360 57.384062 80.066259 80.065892 80.071546 105.851837 105.850683 105.841411 105.839097 105.837381 8.068334151853D+02 PT1199S 2017-07-12T14:48:12.000+02:00 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 O O N N N C C C C C C C H H H H H H H -0.227412 -0.190948 -0.201442 -0.238347 -0.238956 -0.671233 0.033835 0.029101 0.148710 0.350954 0.325681 0.481761 -0.545566 -0.593630 -0.565169 0.317788 0.319514 0.368027 0.368258 0.232729 0.232725 0.263622 0.00000 -14.22797 -14.22461 -14.04877 -10.02565 -10.00956 -10.00390 -10.00229 -9.97634 -9.96201 -9.96157 -1.12333 -1.11899 -1.00504 -0.96767 -0.96329 -0.90041 -0.83054 -0.79037 -0.74554 -0.68568 -0.67264 -0.65806 -0.57960 -0.57540 -0.52306 -0.51737 -0.50894 -0.49713 -0.48729 -0.48002 -0.47984 -0.47396 -0.45686 -0.44205 -0.43655 -0.41536 -0.40300 -0.39329 -0.38558 -0.35306 -0.32057 -0.29066 -0.28926 -0.28063 -0.28040 -0.27582 -0.26920 -0.26003 -0.24985 -0.21716 -0.16115 -0.14147 -0.06225 -0.05552 0.01081 0.02604 0.05033 0.06508 0.06653 0.07676 0.09633 0.12391 0.12535 0.13143 0.14458 0.14525 0.14919 0.16109 0.17342 0.18365 0.20407 0.21455 0.22734 0.23442 0.23579 0.24311 0.25080 0.26669 0.28426 0.29039 0.29273 0.30948 0.32233 0.33323 0.35100 0.36120 0.36150 0.36478 0.37144 0.37325 0.40795 0.42586 0.44364 0.44822 0.47259 0.48446 0.49499 0.52622 0.53716 0.54038 0.54830 0.56547 0.56990 0.57568 0.59655 0.63913 0.64525 0.65500 0.67203 0.67840 0.69627 0.70248 0.72023 0.74368 0.76788 0.77270 0.80797 0.82904 0.84549 0.88554 0.89853 0.91267 0.93377 0.97511 0.98555 0.99805 1.02900 1.05368 1.06001 1.07028 1.09287 1.14026 1.18904 1.20526 1.26728 1.32331 1.37247 1.41571 1.43945 1.54234 1.57877 1.69321 1.75300 1.79066 22.19367 22.48635 22.51586 22.55543 22.61309 22.64553 22.72537 31.31073 31.35236 31.46537 41.43466 41.44545 41.51362 41.54568 41.55071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82701 -18.81593 -18.81425 -18.81303 -18.81092 -14.22797 -14.22461 -14.04877 -10.02565 -10.00956 -10.00390 -10.00229 -9.97634 -9.96201 -9.96157 -1.12333 -1.11899 -1.00504 -0.96767 -0.96329 -0.90041 -0.83054 -0.79037 -0.74554 -0.68568 -0.67264 -0.65806 -0.57960 -0.57540 -0.52306 -0.51737 -0.50894 -0.49713 -0.48729 -0.48002 -0.47984 -0.47396 -0.45686 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-0.13708 -0.00004 0.26704 0.04996 -1.46500 0.41660 0.72897 0.21896 -0.05257 0.19784 -0.04500 -0.50409 0.26072 0.00006 -0.92458 -1.41078 0.93477 -1.56061 0.43359 0.32350 -1.71460 0.21386 -0.30727 0.21869 0.06213 -0.16625 0.04268 -0.16780 0.03340 0.01956 -0.47540 -0.05704 -0.11949 0.05450 -0.01340 -0.01043 -0.05964 0.07521 -0.00750 0.00509 -0.00260 -0.00420 -0.01047 0.00028 -0.02185 0.00987 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13233 0.85935 0.94633 0.90422 1.02952 1.08771 1.31138 0.20243 0.30481 0.47550 1.13276 0.85882 0.99185 0.93273 1.26917 0.96692 1.05088 0.39274 0.22890 0.36932 1.13275 0.85883 0.99030 0.93305 0.87365 1.35655 1.05879 0.18796 0.44015 0.37663 1.13273 0.85889 0.98394 0.94085 1.23636 0.98886 1.07134 0.39913 0.23815 0.40152 1.13273 0.85889 0.98350 0.94139 1.26850 0.95242 1.07561 0.39773 0.24035 0.40427 1.15913 0.83119 0.82744 0.77719 1.04187 0.98153 1.11153 0.23528 0.18367 0.47579 1.15965 0.83050 0.89139 0.64975 0.99503 0.93975 0.97640 0.17663 0.04546 0.31269 1.15964 0.83050 0.89005 0.65115 0.96108 0.97190 0.97963 0.08125 0.14227 0.31493 1.17438 0.81397 0.76634 0.34492 0.90972 0.87891 0.78124 0.01322 -0.02253 0.17052 1.17428 0.81400 0.75738 0.36105 0.77087 0.93538 0.89182 -0.08118 -0.20695 0.24327 1.17427 0.81396 0.75432 0.38265 0.86843 0.83647 0.89534 -0.21381 -0.08222 0.23685 1.17438 0.81404 0.77047 0.29773 0.91989 0.80948 0.82875 -0.19080 -0.04381 0.20547 1.17435 0.81397 0.75516 0.61223 0.93075 0.95503 0.73804 0.19795 0.15714 0.19763 1.17430 0.81402 0.75013 0.58948 0.97440 0.89963 0.76497 0.16173 0.15923 0.24092 1.17435 0.81431 0.74940 0.69546 0.68005 0.98512 0.97006 0.05174 0.22909 0.18394 0.49949 0.18320 0.50290 0.18738 0.46602 0.16420 0.46544 0.16464 0.51094 0.25839 0.51094 0.25839 0.51173 0.23160 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 O O N N N C C C C C C C H H H H H H H -0.253562 -0.194100 -0.208675 -0.251753 -0.255379 -0.624587 0.022758 0.017613 0.169291 0.340067 0.333766 0.414400 -0.532238 -0.528807 -0.533537 0.317315 0.309723 0.369777 0.369918 0.230664 0.230669 0.256677 0.00000 1.10178015e+00 9.28011467e-01 -1.79100910e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8004 2.3588 0.0000 3.6615 -99.4258 -89.2292 -85.2508 20.7873 -0.0076 0.0039 -8.1239 2.0728 6.0511 20.7873 -0.0076 0.0039 61.9522 23.2910 0.0043 -9.2430 38.1566 0.0147 -3.8593 -2.4248 -0.0092 0.0055 -2533.0020 -1879.3745 -85.7915 177.4382 -0.1045 162.3213 0.0269 -0.0369 -0.0135 -659.2619 -372.9570 -327.3402 0.0088 -0.0361 -15.9219 0 -810.201602 5.956E-9 1.61E-4 -6.0399154,1.5410645,4.4988509,15.4548468,-0.0056664,0.0028939 C01 [X(C7H7N3O5)] 1.1017802 0.9280115 -0.0000179 @ 0.000259116 -0.000154601 0.000001590 -0.000040454 0.000425270 0.000050618 0.000336903 0.000186645 -0.000060416 -0.000192816 -0.000160247 0.000052096 -0.000313309 -0.000037131 -0.000062411 0.000528618 0.000102231 0.000004002 -0.000106909 -0.000105887 -0.000141974 0.000089437 -0.000343232 0.000171682 0.000062309 0.000262154 -0.000001405 -0.000191725 -0.000176920 0.000033797 0.000017454 -0.000139013 -0.000041858 -0.000068296 0.000246820 -0.000001102 0.000058265 0.000029055 0.000007810 -0.000057331 -0.000155717 -0.000009704 -0.000416712 0.000040508 -0.000000315 0.000019256 0.000104518 -0.000000585 0.000077226 0.000102996 0.000001297 -0.000041475 -0.000259057 -0.000007970 -0.000224225 -0.000107544 0.000005133 0.000055052 0.000016074 -0.000044283 0.000054652 0.000015896 0.000044036 0.000094964 0.000107183 -0.000000038 206.09199999999993 AuxInfo=1/0/N:15,13,14,12,10,11,9,6,7,8,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:22OO1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s7s9;s8s9;s1;s10s12;s11s12;s1;s13;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000138470 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H7N3O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.09199999999993 0 1 AuxInfo=1/0/N:15,13,14,12,10,11,9,6,7,8,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:22OO1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s7s9;s8s9;s1;s10s12;s11s12;s1;s13;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11960.inp" -scrdir="/scratch/" chk=000138470-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 000138470 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 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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| 0.000582 0.000166 0.007477 0.002545 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.778249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.3615305241 164 388 164 55 55 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 0 206.09199999999993 AuxInfo=1/0/N:15,13,14,12,10,11,9,6,7,8,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:22OO1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s7s9;s8s9;s1;s10s12;s11s12;s1;s13;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866971 0.000000 5.026866 7.184277 0.000000 6.001699 2.273819 6.538369 0.000000 6.101448 6.541992 2.276157 5.233429 0.000000 5.657010 4.241903 4.241213 2.623642 2.625089 0.000000 4.807061 1.288649 6.178995 1.309107 5.323518 2.956266 0.000000 4.922642 6.176414 1.292456 5.316679 1.310740 2.951800 5.080333 0.000000 4.297322 3.705285 3.698827 2.863350 2.861144 1.360109 2.549307 2.539621 0.000000 3.678245 2.375763 4.812099 2.395807 4.304050 2.470533 1.469341 3.811951 1.454474 0.000000 3.755707 4.815187 2.372981 4.300707 2.395040 2.467749 3.816600 1.463187 1.448988 2.440544 0.000000 1.394415 4.122263 4.111103 4.836529 4.834189 4.266394 3.754276 3.745475 2.906286 2.446517 2.445473 0.000000 2.374525 2.711026 4.975407 3.632403 5.090384 3.753192 2.437956 4.271642 2.506128 1.403474 2.811066 1.411704 0.000000 2.486258 4.987136 2.703659 5.097190 3.636936 3.760808 4.284779 2.436402 2.512208 2.818002 1.412486 1.407760 2.433566 0.000000 1.470144 6.311522 4.850247 7.276337 6.412837 6.536640 6.148650 5.126580 5.201909 4.892179 4.293955 2.446903 3.718905 2.881911 0.000000 2.582248 2.325044 6.040149 3.913485 6.164167 4.626329 2.607855 5.364268 3.484459 2.158104 3.903739 2.176492 1.092718 3.426763 4.048478 0.000000 2.810765 6.060739 2.273237 6.161547 3.874746 4.607362 5.376723 2.566324 3.470969 3.909155 2.140767 2.201062 3.444317 1.092326 2.612683 4.359873 0.000000 6.175580 3.818281 5.265538 1.827391 3.595052 1.027600 2.559532 3.977841 2.044867 2.633311 3.374079 4.822204 4.030092 4.556134 7.202309 4.724168 5.485199 0.000000 6.209530 5.266972 3.818561 3.594370 1.828009 1.028260 3.983014 2.556183 2.043434 3.377187 2.630416 4.821204 4.548519 4.036697 6.909130 5.500071 4.696457 1.830819 0.000000 2.134545 6.707943 4.479037 7.488655 6.162492 6.529824 6.434023 4.875564 5.247166 5.118755 4.215904 2.768528 4.083256 2.868426 1.106604 4.538594 2.404866 7.258747 6.808314 0.000000 2.134547 6.708134 4.478779 7.488806 6.162232 6.529821 6.434023 4.875572 5.247158 5.118746 4.215903 2.768524 4.083252 2.868422 1.106604 4.538591 2.404877 7.258716 6.808303 1.812065 0.000000 2.048988 6.836965 5.925049 8.049748 7.509299 7.530378 6.853047 6.224914 6.179503 5.710504 5.358274 3.319088 4.423362 3.951506 1.098578 4.514398 3.705885 8.138605 7.955698 1.805042 1.805041 0.000000 C7H7N3O5 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 0 206.09199999999993 AuxInfo=1/0/N:15,13,14,12,10,11,9,6,7,8,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:22OO1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s7s9;s8s9;s1;s10s12;s11s12;s1;s13;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6624670 0.5342499 0.2963187 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= 5460 NPrTT= 28777 LenC2= 4954 LenP2D= 17036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.58D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -809.714222051770 -809.857357891832 -0.143135840063 -809.929689783474 -0.072331891641 -805.673160862427 4.256528921047 -809.400698691551 -3.727537829124 -809.744568237999 -0.343869546448 -810.111597521395 -0.367029283396 -810.107338314742 0.004259206653 -810.132086258934 -0.024747944192 -810.191096450892 -0.059010191958 -810.200339910636 -0.009243459744 -810.201484928035 -0.001145017399 -810.201604534673 -0.000119606638 -810.201617885836 -0.000013351163 -810.201620281652 -0.000002395815 -810.201577497315 0.000042784337 -810.201576954184 0.000000543131 -810.201577674092 -0.000000719908 -810.201577625389 0.000000048703 -810.201577775397 -0.000000150008 -810.201577790809 -0.000000015412 -810.201577791416 -0.000000000607 -810.201577791680 -0.000000000263 -810.201577791714 -0.000000000035 -810.201577791727 -0.000000000013 -810.201577791722 0.000000000005 -810.201577792 26 8.068335487071e+02 -3.876082278901e+03 1.269685621878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789934. 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= 13530 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= 8.69D-15 1.45D-09 XBig12= 1.40D+03 3.19D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 6.03D+02 5.22D+00. 66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 1.94D+00 1.57D-01. 66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 2.77D-03 5.88D-03. 60 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 7.38D-07 1.12D-04. 17 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 7.85D-11 1.21D-06. 2 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 2.29D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 343 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.875 9.413 174.091 -0.007 -0.001 49.655 539.386 73.207 503.905 -0.014 -0.002 73.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT974.500S 2017-07-12T14:52:32.000+02:00 -18.82701 -18.81592 -18.81424 -18.81302 -18.81092 -14.22796 -14.22461 -14.04877 -10.02565 -10.00954 -10.00390 -10.00229 -9.97635 -9.96201 -9.96156 -1.12332 -1.11898 -1.00504 -0.96766 -0.96329 -0.90041 -0.83054 -0.79036 -0.74554 -0.68568 -0.67264 -0.65806 -0.57960 -0.57540 -0.52306 -0.51736 -0.50893 -0.49712 -0.48728 -0.48002 -0.47984 -0.47396 -0.45686 -0.44205 -0.43655 -0.41536 -0.40300 -0.39328 -0.38557 -0.35306 -0.32057 -0.29066 -0.28926 -0.28062 -0.28040 -0.27581 -0.26919 -0.26003 -0.24984 -0.21716 -0.16115 -0.14147 -0.06224 -0.05552 0.01081 0.02604 0.05033 0.06509 0.06653 0.07676 0.09633 0.12391 0.12535 0.13143 0.14459 0.14525 0.14919 0.16110 0.17343 0.18365 0.20408 0.21456 0.22740 0.23441 0.23580 0.24313 0.25080 0.26670 0.28426 0.29039 0.29274 0.30953 0.32234 0.33322 0.35101 0.36121 0.36151 0.36478 0.37145 0.37328 0.40796 0.42588 0.44366 0.44823 0.47260 0.48449 0.49503 0.52622 0.53718 0.54040 0.54832 0.56549 0.56991 0.57569 0.59654 0.63914 0.64526 0.65501 0.67204 0.67840 0.69629 0.70247 0.72023 0.74369 0.76789 0.77269 0.80800 0.82905 0.84550 0.88553 0.89851 0.91266 0.93379 0.97510 0.98554 0.99804 1.02900 1.05368 1.06000 1.07033 1.09284 1.14026 1.18906 1.20523 1.26727 1.32330 1.37247 1.41570 1.43946 1.54234 1.57876 1.69322 1.75302 1.79068 22.19368 22.48635 22.51587 22.55543 22.61310 22.64554 22.72538 31.31074 31.35236 31.46537 41.43467 41.44546 41.51363 41.54568 41.55071 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 O O N N N C C C C C C C H H H H H H H -0.253624 -0.194114 -0.208669 -0.251774 -0.255351 -0.624645 0.022788 0.017563 0.169277 0.340161 0.333856 0.414748 -0.532189 -0.529287 -0.533565 0.317326 0.309785 0.369778 0.369926 0.230662 0.230667 0.256679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O N N N C C C C C C C -0.253624 -0.194114 -0.208669 -0.251774 -0.255351 0.115060 0.022788 0.017563 0.169277 0.340161 0.333856 0.414748 -0.214863 -0.219501 0.184443 0.00000 1.18773926e+00 -8.15210292e-01 1.73362701e-05 1.91874925e+02 9.41273351e+00 1.74090617e+02 -6.76880696e-03 -1.01039589e-03 4.96552813e+01 -9.9130 -6.9356 -3.9150 0.0002 0.0005 0.0007 50.2437 67.6329 83.1407 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 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 50.2347 67.6302 83.1314 117.2442 161.4688 163.9946 199.6272 213.8686 240.3120 313.1998 333.4476 368.4821 371.0061 405.5310 427.8284 447.3498 460.8682 516.6194 576.0291 638.1995 645.7510 695.9015 696.3295 723.7870 723.8078 774.8881 779.2663 790.8973 855.6054 903.8706 909.7986 939.3281 1016.8946 1067.7763 1079.7119 1111.6675 1151.3952 1168.4593 1179.9323 1233.6593 1248.0592 1323.9587 1338.5673 1346.2218 1414.3242 1437.7770 1444.6822 1468.4977 1471.7886 1503.8413 1541.9753 1557.1197 1646.9822 2969.7720 3062.1515 3141.7862 3187.0965 3189.2958 3343.5441 3497.1919 9.3073 14.0920 3.8004 8.9755 4.2502 3.1698 5.0728 12.0499 1.2688 5.0316 12.7026 9.4592 5.7144 3.6877 8.3589 5.5493 10.9730 5.5100 3.8350 4.9098 5.9058 7.3507 7.9883 12.0346 8.8162 1.1726 1.0665 5.8378 6.7985 7.6927 1.5512 1.3873 5.3132 1.8899 2.2335 1.2587 1.8733 3.8013 6.1545 3.6389 1.5465 6.7723 4.6806 4.8728 4.5923 1.2193 4.8975 1.0490 1.1132 1.9492 2.1596 6.9918 7.8659 1.0330 1.1046 1.1000 1.0908 1.0919 1.0442 1.1086 0.0138 0.0380 0.0155 0.0727 0.0653 0.0502 0.1191 0.3247 0.0432 0.2908 0.8321 0.7567 0.4634 0.3573 0.9014 0.6543 1.3732 0.8664 0.7497 1.1782 1.4510 2.0974 2.2821 3.7145 2.7213 0.4148 0.3816 2.1515 2.9323 3.7029 0.7565 0.7212 3.2371 1.2695 1.5341 0.9165 1.4632 3.0578 5.0484 3.2630 1.4193 6.9942 4.9412 5.2031 5.4122 1.4851 6.0224 1.3328 1.4208 2.5972 3.0253 9.9881 12.5712 5.3676 6.1026 6.3972 6.5279 6.5438 6.8780 7.9883 4.1402 0.1423 0.8945 5.1045 4.5402 2.8948 2.2815 12.1375 0.1152 1.2680 0.3154 0.0264 3.9061 1.7797 4.1334 0.0202 4.1380 6.7505 19.5606 0.5208 0.8520 0.0099 14.2068 13.1782 8.4743 256.3201 0.8646 11.4994 16.7683 3.9669 48.3108 8.7092 115.2827 24.5026 5.8360 0.0541 191.0736 454.0925 81.1741 192.3014 210.9535 83.0329 150.1152 89.0515 17.9866 13.1303 34.4945 16.4892 44.5765 57.7540 430.4205 157.5023 5.4172 45.1720 38.5451 16.0689 8.5830 14.1622 66.3240 153.7256 8 8 8 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