Gaussian 09 GINC-KIMIK2067 CBGUSER 000272198 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.10049999999995 0 1 AuxInfo=1/0/N:13,12,11,10,8,9,7,5,4,3,6,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,12.1,13.1/rA:19O1O1NN2N2NC3C3C3C3C3C3CHHHHHH/rB:;;;s4;s1s2;s3s4;s3s5;s6s7;s3;s9;s10s11;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10391.inp" -scrdir="/scratch/" chk=000272198.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000272198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 5 6 7 8 9 10 10 11 11 12 13 13 13 6 6 7 8 10 5 7 8 9 9 13 11 12 14 12 15 16 17 18 19 1.2073 1.2249 1.4543 1.4292 1.3958 1.3461 1.3596 1.3564 1.4883 1.4339 1.47 1.374 1.3683 1.095 1.4327 1.1006 1.0922 1.1089 1.1012 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 4 1 1 2 3 3 4 3 3 5 6 6 7 3 3 12 9 9 12 10 10 11 8 8 8 17 17 18 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 10 10 7 8 2 9 9 4 9 9 5 13 13 7 11 11 12 14 14 12 15 15 11 16 16 17 18 19 18 19 19 104.7322 122.4314 132.8364 109.2853 111.1022 125.5877 119.384 115.0283 107.5175 116.7392 135.7433 107.3628 124.3426 128.2947 120.7404 119.2446 120.015 118.5835 117.3471 124.0694 121.0611 120.1759 118.763 121.1698 120.5322 118.298 110.2821 112.2972 112.2954 106.5702 106.5698 108.5062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 7 7 10 10 7 7 8 8 7 5 5 4 4 1 1 2 2 3 3 4 4 3 3 3 5 5 5 6 6 7 7 3 3 14 14 9 9 15 15 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 5 7 7 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 4 9 4 9 5 13 5 13 12 14 12 14 8 3 9 3 13 7 11 7 11 6 11 6 11 17 18 19 17 18 19 12 15 12 15 11 16 11 16 10 16 10 16 -0.0034 -179.9943 179.9866 -0.0043 -0.0115 -179.9971 -180.0 0.0144 0.0021 -179.9982 179.9889 -0.0114 -0.0257 0.0173 -179.9943 0.023 -179.9921 0.0026 -179.9994 179.9795 -0.0225 -179.9983 0.0037 0.0141 -179.9839 179.9992 -61.3052 61.3052 0.0167 118.7123 -118.6773 -179.999 -0.001 -0.001 179.997 0.0008 -179.997 -179.9989 0.0033 -0.0014 179.9966 -179.9994 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3828 LenP2D= 13723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.04D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00524 0.01163 0.01337 0.01383 0.01531 0.01553 0.01640 0.01907 0.01955 0.02038 0.02083 0.02169 0.02268 0.07239 0.07733 0.09691 0.14953 0.15892 0.15953 0.16000 0.16002 0.16028 0.17356 0.22120 0.23362 0.24371 0.24621 0.24960 0.25049 0.26370 0.27182 0.32527 0.32892 0.33241 0.33547 0.33574 0.33818 0.34242 0.34575 0.36613 0.37909 0.39570 0.41693 0.44174 0.45156 0.49013 0.50435 0.51305 0.54738 0.78851 0.97194 RFO step: Lambda=-3.37765435D-06. 1 2 0.00106562 0.00000081 0.00000071 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.42749 2.45202 2.72663 2.64875 2.61837 2.68239 2.57217 2.55776 2.80040 2.71410 2.82047 2.63516 2.61951 2.06404 2.70592 2.06570 2.06344 2.07942 2.09063 2.09064 1.83855 2.15616 2.28848 1.86187 1.91109 2.17412 2.06472 2.04435 1.90782 2.02241 2.35295 1.90545 2.17623 2.20151 2.11361 2.06259 2.10699 2.07848 2.04646 2.15825 2.10452 2.06085 2.11781 2.09781 2.08404 2.10133 1.88753 1.95561 1.95568 1.88843 1.88843 1.88601 0.00012 3.14146 -3.14136 -0.00003 0.00068 -3.14138 -3.14103 0.00009 0.00003 3.14156 -3.14142 0.00011 0.00129 -0.00084 3.14109 -0.00123 3.14085 -0.00006 -3.14155 3.14124 -0.00025 -3.14149 0.00000 -0.00025 3.14124 -3.14124 -1.06139 1.06206 -0.00020 2.07965 -2.08009 3.14151 -0.00001 0.00002 -3.14150 -0.00001 3.14150 -3.14154 -0.00002 -0.00002 -3.14153 3.14150 -0.00001 -0.00053 -0.00055 0.00023 -0.00021 -0.00025 0.00002 -0.00050 -0.00021 0.00014 0.00032 -0.00001 -0.00011 0.00001 0.00000 0.00010 -0.00002 -0.00002 0.00004 0.00005 0.00005 -0.00010 0.00015 -0.00005 -0.00034 0.00037 0.00001 0.00009 -0.00010 0.00026 -0.00005 -0.00021 -0.00019 -0.00023 0.00042 0.00017 0.00005 -0.00022 -0.00007 -0.00002 0.00009 0.00021 0.00002 -0.00023 -0.00002 0.00012 -0.00010 0.00001 0.00008 0.00006 -0.00006 -0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00004 0.00003 0.00006 0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00009 0.00004 -0.00025 0.00003 -0.00054 0.00014 0.00019 0.00071 -0.00036 0.00009 -0.00011 -0.00002 0.00001 0.00010 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00014 -0.00006 -0.00008 -0.00029 0.00050 0.00014 -0.00007 -0.00007 0.00004 -0.00002 -0.00002 -0.00039 0.00013 0.00026 -0.00009 -0.00013 0.00023 -0.00001 0.00005 -0.00003 -0.00017 0.00007 0.00010 0.00003 -0.00010 0.00006 0.00010 -0.00003 -0.00004 0.00004 0.00004 -0.00010 -0.00002 0.00002 -0.00003 0.00000 -0.00010 -0.00003 -0.00009 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00019 0.00013 0.00008 0.00018 0.00011 -0.00004 -0.00006 0.00008 0.00007 -0.00002 0.00000 0.00003 0.00005 -0.00004 0.00006 -0.00013 0.00004 0.00013 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00062 -0.00076 0.00044 0.00009 -0.00051 0.00020 -0.00097 -0.00060 -0.00024 0.00136 -0.00035 -0.00014 0.00003 -0.00002 0.00009 -0.00004 -0.00003 0.00011 0.00017 0.00015 -0.00059 0.00055 0.00004 -0.00038 0.00028 -0.00005 0.00056 -0.00051 0.00059 -0.00003 -0.00056 0.00011 -0.00132 0.00121 0.00088 0.00026 -0.00115 -0.00025 -0.00030 0.00055 0.00107 0.00041 -0.00149 -0.00020 0.00099 -0.00078 -0.00015 0.00061 0.00046 -0.00051 -0.00052 0.00004 -0.00018 0.00031 -0.00042 0.00006 -0.00145 -0.00047 -0.00118 -0.00020 -0.00007 0.00008 -0.00038 -0.00024 -0.00259 0.00164 0.00103 0.00252 0.00152 0.00026 0.00005 0.00033 0.00012 -0.00023 -0.00002 0.00041 0.00063 -0.00060 -0.00096 -0.00014 0.00055 0.00019 0.00101 0.00019 0.00003 -0.00002 -0.00018 0.00003 0.00018 -0.00013 0.00003 0.00002 -0.00014 0.00018 0.00003 -0.00079 -0.00085 0.00049 -0.00016 -0.00048 -0.00033 -0.00083 -0.00041 0.00047 0.00100 -0.00025 -0.00024 0.00000 -0.00002 0.00019 -0.00004 -0.00004 0.00013 0.00017 0.00014 -0.00045 0.00050 -0.00004 -0.00067 0.00078 0.00008 0.00049 -0.00057 0.00063 -0.00004 -0.00058 -0.00028 -0.00119 0.00148 0.00079 0.00013 -0.00092 -0.00026 -0.00025 0.00051 0.00090 0.00049 -0.00139 -0.00017 0.00089 -0.00072 -0.00005 0.00057 0.00042 -0.00047 -0.00048 -0.00006 -0.00020 0.00032 -0.00045 0.00007 -0.00155 -0.00050 -0.00127 -0.00022 -0.00008 0.00008 -0.00040 -0.00025 -0.00278 0.00177 0.00110 0.00270 0.00163 0.00022 -0.00001 0.00042 0.00019 -0.00025 -0.00001 0.00044 0.00068 -0.00063 -0.00090 -0.00026 0.00059 0.00032 0.00096 0.00020 0.00003 -0.00003 -0.00020 0.00003 0.00020 -0.00014 0.00003 0.00002 -0.00015 0.00020 0.00003 2.42670 2.45117 2.72712 2.64860 2.61789 2.68206 2.57134 2.55734 2.80087 2.71509 2.82021 2.63492 2.61951 2.06402 2.70611 2.06566 2.06340 2.07955 2.09079 2.09078 1.83809 2.15665 2.28844 1.86119 1.91187 2.17420 2.06521 2.04377 1.90845 2.02237 2.35237 1.90517 2.17503 2.20299 2.11440 2.06272 2.10607 2.07821 2.04621 2.15877 2.10543 2.06134 2.11642 2.09764 2.08493 2.10061 1.88748 1.95618 1.95610 1.88796 1.88795 1.88595 -0.00007 -3.14141 3.14137 0.00004 -0.00087 3.14130 3.14089 -0.00013 -0.00004 -3.14154 3.14136 -0.00014 -0.00149 0.00093 -3.14099 0.00147 -3.14071 0.00016 -3.14157 -3.14153 -0.00006 3.14144 -0.00002 0.00020 -3.14127 3.14132 -1.06230 1.06180 0.00039 2.07997 -2.07912 -3.14147 0.00003 0.00000 3.14149 0.00002 -3.14148 3.14151 0.00001 0.00000 3.14151 -3.14149 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000547 0.000150 0.004337 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.053525e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 5 6 7 8 9 10 10 11 11 12 13 13 13 6 6 7 8 10 5 7 8 9 9 13 11 12 14 12 15 16 17 18 19 1.2846 1.2976 1.4429 1.4017 1.3856 1.4195 1.3611 1.3535 1.4819 1.4362 1.4925 1.3945 1.3862 1.0922 1.4319 1.0931 1.0919 1.1004 1.1063 1.1063 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 7 7 8 5 4 1 1 2 3 3 4 3 3 5 6 6 7 3 3 12 9 9 12 10 10 11 8 8 8 17 17 18 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 10 10 7 8 2 9 9 4 9 9 5 13 13 7 11 11 12 14 14 12 15 15 11 16 16 17 18 19 18 19 19 105.341 123.5386 131.1204 106.6773 109.4971 124.5678 118.2996 117.1326 109.3103 115.8756 134.8141 109.1742 124.6885 126.1372 121.1009 118.1774 120.7216 119.088 117.2533 123.6587 120.5804 118.0782 121.3414 120.1957 119.4069 120.3974 108.1474 112.0482 112.0524 108.1989 108.199 108.0606 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 8 8 10 10 7 7 10 10 7 7 8 8 7 5 5 4 4 1 1 2 2 3 3 4 4 3 3 3 5 5 5 6 6 7 7 3 3 14 14 9 9 15 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 5 7 7 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 4 9 4 9 5 13 5 13 12 14 12 14 8 3 9 3 13 7 11 7 11 6 11 6 11 17 18 19 17 18 19 12 15 12 15 11 16 11 16 10 16 10 0.0072 -180.0079 180.0135 -0.0016 0.0392 180.0121 180.0323 0.0051 0.0019 -180.0017 180.01 0.0064 0.0737 -0.048 -180.029 -0.0704 -180.0427 -0.0036 -179.9977 -180.0202 -0.0143 180.0059 -0.0001 -0.0141 -180.0201 180.0205 -60.8133 60.8516 -0.0113 119.1549 -119.1802 -180.0045 -0.0004 0.0014 180.0055 -0.0006 -180.005 180.0033 -0.0012 -0.001 180.0034 -180.0053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:13,12,11,10,8,9,7,5,4,3,6,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,12.1,13.1/rA:19O1O1NN2N2NC3C3C3C3C3C3CHHHHHH/rB:;;;s4;s1s2;s3s4;s3s5;s6s7;s3;s9;s10s11;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.163115 0.000000 4.265035 4.751691 0.000000 2.913122 4.392144 2.270141 0.000000 4.258807 5.650421 2.244900 1.346118 0.000000 1.207289 1.224890 3.842153 3.185563 4.471324 0.000000 2.819377 3.604279 1.454252 1.359577 2.206667 2.540217 0.000000 4.935768 5.876561 1.429235 2.228586 1.356399 4.820513 2.283567 0.000000 2.331484 2.293007 2.459129 2.587858 3.629598 1.488297 1.433890 3.627148 0.000000 5.060894 4.959316 1.395840 3.598165 3.622052 4.337554 2.498089 2.589187 2.849818 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-0.02391 -0.10615 0.00048 0.13921 0.11180 0.28423 0.07343 -0.09815 0.17611 -0.23648 0.02016 0.29578 -0.32883 0.07640 0.11421 0.24934 0.30638 0.13480 0.41061 -0.16405 0.18311 0.44612 0.19161 -0.15687 -0.14716 -0.32152 0.34219 0.16058 0.05910 -0.00162 0.27141 -0.04250 0.20033 0.60748 -0.47828 -0.64667 -0.23882 0.12599 0.19098 0.35219 -0.88208 0.55082 0.42153 -1.95186 0.84588 0.44804 -0.75419 0.35868 0.61518 -0.36899 -0.03897 -0.26207 0.30884 0.19144 -0.05288 0.07654 -0.08702 -0.08997 0.02319 0.00762 -0.09382 0.04905 -0.00799 0.00712 -0.00737 -0.01529 0.02375 -0.00241 0.00331 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13263 0.85886 0.98844 0.90683 1.38817 0.92902 1.02537 0.40838 0.15158 0.33318 1.13260 0.85894 0.98083 0.91220 1.05016 1.24436 1.05538 0.24344 0.35657 0.36095 1.15929 0.83093 0.83872 0.72919 0.99594 0.99483 1.07534 0.13432 0.12749 0.41454 1.15999 0.82995 0.91055 0.80226 0.90010 1.06911 0.88437 -0.00248 0.21389 0.27172 1.16001 0.82998 0.90998 0.80729 0.90870 1.09132 0.85129 0.03146 0.23482 0.27862 1.15948 0.83052 0.90096 0.55552 1.00747 0.98596 0.99454 0.15452 0.07150 0.29161 1.17439 0.81389 0.77738 0.29548 0.85859 0.83909 0.86704 -0.03899 0.08867 0.22034 1.17442 0.81413 0.78165 0.24919 0.87717 0.81290 0.85606 -0.11286 0.06880 0.21670 1.17433 0.81388 0.76376 0.38416 0.82607 0.91666 0.85106 -0.03125 -0.12025 0.21075 1.17437 0.81419 0.76453 0.48186 0.98796 0.81679 0.78907 0.08005 0.05746 0.21243 1.17437 0.81405 0.75597 0.56351 0.96154 0.91948 0.73854 0.11054 0.02583 0.20967 1.17433 0.81415 0.75149 0.52852 0.90224 0.95522 0.78238 -0.08403 0.13212 0.23802 1.17411 0.81438 0.72158 0.72095 0.87451 0.95333 0.93737 0.15111 0.24994 0.18685 0.50974 0.22687 0.50095 0.20184 0.51065 0.24391 0.49895 0.21963 0.50694 0.25306 0.50693 0.25306 -4.7669 -7.9407 -0.0004 9.2616 -74.3994 -78.4027 -73.7167 2.2856 -0.0025 0.0004 1.1068 -2.8964 1.7896 2.2856 -0.0025 0.0004 -78.7382 -50.2323 -0.0187 9.1186 -20.8050 -0.0127 7.7051 7.8671 -0.0088 0.0026 -2048.1756 -830.7072 -77.5829 -8.7312 -0.0126 1.9610 0.0008 0.0203 -0.0042 -491.4031 -338.0389 -165.0910 -0.0028 0.0081 4.9786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:13,12,11,10,8,9,7,5,4,3,6,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,12.1,13.1/rA:19O1O1NN2N2NC3C3C3C3C3C3CHHHHHH/rB:;;;s4;s1s2;s3s4;s3s5;s6s7;s3;s9;s10s11;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.285867 0.000000 4.269787 4.812456 0.000000 2.875963 4.460607 2.287672 0.000000 4.295214 5.775097 2.245626 1.419460 0.000000 1.284572 1.297552 3.821904 3.175572 4.518701 0.000000 2.834509 3.689632 1.442870 1.361133 2.230804 2.541191 0.000000 4.930994 5.935134 1.401659 2.264799 1.353506 4.802024 2.261998 0.000000 2.377211 2.373508 2.439967 2.582855 3.659298 1.481910 1.436239 3.598135 0.000000 5.083540 5.017154 1.385582 3.608133 3.605010 4.319548 2.492155 2.537503 2.838529 0.000000 3.623513 2.733147 2.780102 3.787330 4.608875 2.468237 2.460415 4.159314 1.394468 2.443048 0.000000 4.830155 4.164954 2.389313 4.190124 4.588261 3.796634 2.856675 3.745456 2.454910 1.386183 1.431909 0.000000 6.423373 7.333875 2.563879 3.714742 2.538160 6.250223 3.713390 1.492526 4.966139 3.167613 5.291970 4.542656 0.000000 6.143737 6.093413 2.121054 4.404630 4.084710 5.410843 3.452948 2.808823 3.929289 1.092242 3.458620 2.189247 2.882412 0.000000 3.908525 2.341442 3.873184 4.701926 5.639778 2.631037 3.438040 5.249396 2.138782 3.438260 1.093124 2.207618 6.378168 4.379288 0.000000 5.785725 4.802667 3.378368 5.279519 5.614091 4.664050 3.948598 4.664638 3.441869 2.144807 2.196576 1.091925 5.252110 2.528048 2.553004 0.000000 6.858468 8.036171 3.429933 4.009568 2.633874 6.872634 4.348992 2.112235 5.709765 4.219139 6.208110 5.575141 1.100382 3.982787 7.301095 6.329977 0.000000 6.909502 7.648289 2.923526 4.329351 3.265109 6.636243 4.167990 2.165925 5.299143 3.222046 5.457939 4.568564 1.106311 2.743198 6.511957 5.152000 1.787505 0.000000 6.909306 7.648179 2.923831 4.329066 3.265293 6.636177 4.168033 2.165982 5.299230 3.222620 5.458189 4.569020 1.106317 2.744027 6.512169 5.152523 1.787510 1.790742 0.000000 1.6050928 0.6261145 0.4517173 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3823 LenP2D= 13693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.04D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -638.552646704533 -638.655539367913 -0.102892663379 -638.815833869052 -0.160294501140 -638.522938985714 0.292894883338 -638.837588228587 -0.314649242873 -638.862827549617 -0.025239321031 -638.863672688650 -0.000845139032 -638.864344182319 -0.000671493669 -638.864391356275 -0.000047173956 -638.864393932327 -0.000002576052 -638.864447737892 -0.000053805565 -638.864447426461 0.000000311431 -638.864447889931 -0.000000463469 -638.864447897963 -0.000000008032 -638.864447910404 -0.000000012441 -638.864447913073 -0.000000002668 -638.864447913352 -0.000000000279 -638.864447913367 -0.000000000015 -638.864447913374 -0.000000000007 -638.864447913 19 6.367664556898e+02 -3.015488068447e+03 9.779219367860e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87542886e+00 -3.12409783e+00 -1.47617596e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.011013450 0.104261696 -0.000018171 0.081382350 -0.050023782 0.000001368 -0.005539364 0.005917107 -0.000013462 0.045072843 0.009040140 0.000039766 -0.041095711 0.000197959 -0.000044946 -0.054877112 -0.050655656 0.000034661 -0.011123497 -0.006257284 -0.000021940 0.025431507 -0.010425114 0.000036550 -0.016474405 0.011909881 -0.000019997 -0.017309011 0.012587511 0.000002581 0.007128891 -0.018606842 -0.000003817 0.013576877 -0.009258328 -0.000001836 -0.015772865 0.003557707 0.000006685 0.001349959 0.001161410 -0.000001414 -0.003193133 0.005274634 0.000003148 -0.002518580 -0.000373898 0.000003001 0.005768003 -0.001494490 -0.000000457 -0.000395305 -0.003406316 -0.002178030 -0.000397999 -0.003406334 0.002176311 0.104261696 0.023840468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -638.882364468432 -638.882389996992 -0.000025528560 -638.882378640162 0.000011356830 -638.882393848582 -0.000015208420 -638.882394226103 -0.000000377521 -638.882394544553 -0.000000318450 -638.882394558763 -0.000000014209 -638.882394560286 -0.000000001523 -638.882394560496 -0.000000000210 -638.882394560541 -0.000000000045 -638.882394560539 0.000000000002 -638.882394561 11 6.361736917599e+02 -3.002356637630e+03 9.717882115426e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 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 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 -18.806837 -18.803493 -14.219519 -14.120532 -14.041964 -14.036708 -10.009608 -10.007272 -10.006767 -9.998051 -9.968830 -9.966296 -9.936326 -1.115901 -1.013031 -0.960109 -0.903814 -0.825496 -0.771260 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13281 0.85874 0.99831 0.93326 1.38434 0.87254 1.01587 0.43168 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0.50266 0.19503 0.51006 0.24206 0.50239 0.21421 0.50515 0.25651 0.50514 0.25648 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C C C H H H H H H -0.149636 -0.217020 -0.268451 -0.051476 -0.125128 0.028744 0.110388 0.266633 0.246953 -0.176252 -0.271280 -0.198147 -0.771184 0.265529 0.302311 0.247879 0.283402 0.238349 0.238385 0.00000 -2.05300593e+00 -3.23820376e+00 8.33231164e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2182 -8.2307 0.0002 9.7455 -76.0248 -78.4930 -74.0925 2.2653 -0.0060 0.0009 0.1786 -2.2896 2.1109 2.2653 -0.0060 0.0009 -83.1116 -51.8194 -0.0074 7.8991 -23.5253 -0.0032 6.7645 7.1351 -0.0021 -0.0053 -2095.4453 -838.3937 -78.2104 -10.4178 -0.0880 2.8590 -0.0039 -0.0212 -0.0115 -498.7059 -343.3560 -167.0728 0.0052 -0.0136 4.2955 0 -638.8823946 5.861E-9 2.598E-4 0.1328179,-1.7022309,1.569413,1.68422,-0.004489,0.000665 C01 [X(C7H6N4O2)] -2.0530059 -3.2382038 0.0000833 @ 0.000060206 -0.000519684 -0.000012130 -0.000491535 0.000249981 -0.000014804 -0.000139257 -0.000441511 0.000027597 0.000460730 -0.000118059 -0.000136649 0.000285696 -0.000585856 0.000161898 0.000532488 0.000372870 0.000036182 -0.000767889 0.000652158 0.000042411 -0.000202955 0.000459880 -0.000096439 0.000452344 -0.000152887 0.000008169 -0.000097031 0.000197186 0.000011852 -0.000099222 0.000373841 -0.000000688 -0.000100939 -0.000195130 0.000002799 0.000282414 -0.000235332 -0.000018956 -0.000021693 0.000042814 -0.000000267 -0.000064368 -0.000100479 -0.000005032 0.000106790 0.000027799 -0.000004897 -0.000052544 0.000012225 0.000000927 -0.000078564 -0.000023621 -0.000032378 -0.000064670 -0.000016194 0.000030405 172.10049999999995 AuxInfo=1/0/N:13,12,11,10,8,9,7,5,4,3,6,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,12.1,13.1/rA:19O1O1NN2N2NC3C3C3C3C3C3CHHHHHH/rB:;;;s4;s1s2;s3s4;s3s5;s6s7;s3;s9;s10s11;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000272198 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H6N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.10049999999995 0 1 AuxInfo=1/0/N:13,12,11,10,8,9,7,5,4,3,6,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,12.1,13.1/rA:19O1O1NN2N2NC3C3C3C3C3C3CHHHHHH/rB:;;;s4;s1s2;s3s4;s3s5;s6s7;s3;s9;s10s11;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7205.inp" -scrdir="/scratch/" chk=000272198-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000756 0.000259 0.004389 0.001499 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.697456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.5123301878 142 336 142 46 46 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:13,12,11,10,8,9,7,5,4,3,6,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,12.1,13.1/rA:19O1O1NN2N2NC3C3C3C3C3C3CHHHHHH/rB:;;;s4;s1s2;s3s4;s3s5;s6s7;s3;s9;s10s11;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.285868 0.000000 4.269786 4.812456 0.000000 2.875962 4.460607 2.287672 0.000000 4.295213 5.775096 2.245626 1.419460 0.000000 1.284573 1.297552 3.821903 3.175571 4.518700 0.000000 2.834509 3.689632 1.442869 1.361134 2.230804 2.541191 0.000000 4.930994 5.935134 1.401660 2.264799 1.353506 4.802024 2.261998 0.000000 2.377211 2.373508 2.439968 2.582856 3.659298 1.481910 1.436239 3.598135 0.000000 5.083540 5.017154 1.385582 3.608133 3.605010 4.319547 2.492155 2.537503 2.838529 0.000000 3.623513 2.733146 2.780102 3.787330 4.608875 2.468237 2.460415 4.159314 1.394467 2.443049 0.000000 4.830155 4.164954 2.389313 4.190124 4.588262 3.796633 2.856675 3.745456 2.454910 1.386183 1.431909 0.000000 6.423372 7.333875 2.563879 3.714742 2.538160 6.250222 3.713390 1.492526 4.966139 3.167613 5.291970 4.542657 0.000000 6.143737 6.093413 2.121054 4.404629 4.084710 5.410842 3.452947 2.808822 3.929289 1.092242 3.458620 2.189247 2.882411 0.000000 3.908524 2.341441 3.873183 4.701925 5.639778 2.631036 3.438039 5.249395 2.138781 3.438259 1.093123 2.207617 6.378168 4.379288 0.000000 5.785724 4.802666 3.378367 5.279519 5.614091 4.664050 3.948598 4.664638 3.441868 2.144807 2.196576 1.091925 5.252110 2.528049 2.553004 0.000000 6.858469 8.036171 3.429934 4.009569 2.633874 6.872634 4.348992 2.112236 5.709765 4.219139 6.208111 5.575141 1.100382 3.982787 7.301095 6.329977 0.000000 6.909502 7.648289 2.923527 4.329352 3.265110 6.636243 4.167990 2.165926 5.299144 3.222046 5.457940 4.568564 1.106311 2.743198 6.511957 5.152001 1.787505 0.000000 6.909306 7.648179 2.923831 4.329067 3.265294 6.636177 4.168033 2.165982 5.299230 3.222620 5.458190 4.569020 1.106318 2.744027 6.512169 5.152523 1.787511 1.790742 0.000000 C7H6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:13,12,11,10,8,9,7,5,4,3,6,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,12.1,13.1/rA:19O1O1NN2N2NC3C3C3C3C3C3CHHHHHH/rB:;;;s4;s1s2;s3s4;s3s5;s6s7;s3;s9;s10s11;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.6050927 0.6261145 0.4517173 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= 4095 NPrTT= 21612 LenC2= 3823 LenP2D= 13693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.04D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -638.552750725413 -638.654213653047 -0.101462927634 -638.824053234184 -0.169839581137 -636.832043980645 1.992009253539 -638.675753503292 -1.843709522647 -638.864699811621 -0.188946308329 -638.874780416771 -0.010080605149 -638.881197210629 -0.006416793858 -638.882345795109 -0.001148584480 -638.882403785956 -0.000057990847 -638.882407935995 -0.000004150039 -638.882378873960 0.000029062035 -638.882378389820 0.000000484141 -638.882379075175 -0.000000685356 -638.882379077633 -0.000000002458 -638.882379094588 -0.000000016955 -638.882379104172 -0.000000009584 -638.882379105111 -0.000000000939 -638.882379105149 -0.000000000038 -638.882379105155 -0.000000000007 -638.882379105153 0.000000000002 -638.882379105 21 6.361737462076e+02 -3.002356671346e+03 9.717882158452e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.36D-15 1.67D-09 XBig12= 5.56D+02 1.37D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.36D-15 1.67D-09 XBig12= 3.58D+02 5.64D+00. 57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 1.79D+00 1.48D-01. 57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 1.73D-03 4.72D-03. 50 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 6.67D-07 9.53D-05. 12 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 5.90D-11 1.18D-06. 2 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 8.19D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 292 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.425 -4.540 133.181 -0.003 0.000 47.716 345.864 -29.922 385.649 -0.018 0.008 73.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT629.300S 2018-03-14T22:41:45.000+01:00 -18.80684 -18.80349 -14.21952 -14.12053 -14.04196 -14.03671 -10.00961 -10.00727 -10.00677 -9.99805 -9.96883 -9.96630 -9.93632 -1.11590 -1.01303 -0.96011 -0.90381 -0.82550 -0.77126 -0.75901 -0.68670 -0.68457 -0.62804 -0.61177 -0.56146 -0.51288 -0.49717 -0.49271 -0.48018 -0.47859 -0.45915 -0.44248 -0.42323 -0.40295 -0.40293 -0.39230 -0.38166 -0.35077 -0.32796 -0.27763 -0.27717 -0.27138 -0.26022 -0.24221 -0.23265 -0.22112 -0.15366 -0.09134 -0.07512 -0.02502 0.03087 0.04756 0.05135 0.05892 0.08383 0.08965 0.10591 0.11354 0.12187 0.14618 0.14704 0.15086 0.17153 0.18378 0.19009 0.20723 0.20922 0.22392 0.23586 0.23755 0.25125 0.27671 0.27857 0.28316 0.29160 0.30489 0.31769 0.33239 0.34733 0.35625 0.35762 0.35941 0.37940 0.40539 0.42534 0.43749 0.43894 0.47074 0.47697 0.49613 0.51829 0.52299 0.53343 0.55211 0.56110 0.56882 0.58565 0.60670 0.63240 0.65541 0.65742 0.67686 0.70200 0.72098 0.73607 0.74402 0.78874 0.81418 0.83897 0.87430 0.89623 0.91794 0.95459 0.98454 0.99007 1.00488 1.03082 1.07259 1.09282 1.11608 1.21207 1.25442 1.29144 1.35087 1.37398 1.42930 1.47288 1.56029 1.74162 22.26318 22.42078 22.44753 22.55302 22.59382 22.62566 22.67784 31.33748 31.40217 31.48567 31.52573 41.44440 41.54775 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C C C H H H H H H -0.149637 -0.217019 -0.268396 -0.051483 -0.125126 0.028741 0.110364 0.266649 0.246976 -0.176304 -0.271303 -0.198105 -0.771181 0.265517 0.302319 0.247876 0.283400 0.238338 0.238374 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N C C C C C C C -0.149637 -0.217019 -0.268396 -0.051483 -0.125126 0.028741 0.110364 0.266649 0.246976 0.089212 0.031016 0.049771 -0.011069 0.00000 2.15704338e+00 3.16984592e+00 8.24555253e-05 1.61424596e+02 -4.53972657e+00 1.33181117e+02 -3.30755724e-03 -1.95133366e-04 4.77158179e+01 -7.8118 -4.8937 0.0011 0.0011 0.0014 1.3915 31.1026 87.5265 129.5229 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 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 30.7460 87.5239 129.4859 171.6045 176.5525 231.4231 246.0255 302.8869 362.4714 395.8717 470.1909 495.0717 563.5608 591.9518 617.2183 641.5607 690.4605 704.0579 729.6295 730.4255 793.0564 849.2347 920.7604 921.0815 956.8503 969.3659 987.9856 1048.0377 1056.9623 1090.2808 1155.2325 1170.1303 1201.7368 1261.4288 1291.9681 1337.8162 1374.3621 1400.2535 1429.2202 1458.8434 1467.1208 1478.6329 1500.4766 1525.3548 1619.6095 2981.6800 3056.9255 3123.2249 3174.7879 3183.2464 3201.3797 13.1913 5.1483 1.0557 6.8480 3.7619 5.8225 3.6172 4.2657 8.9257 10.6294 5.6984 4.9578 3.4419 7.4521 5.4997 7.4655 8.7835 6.0001 3.1423 10.1603 1.7311 6.6857 8.6909 1.3437 3.1476 1.3528 3.2834 1.4636 2.1700 4.0129 1.5368 4.2234 4.5601 2.6545 3.6382 2.6301 13.1759 1.2040 2.6202 1.6327 1.0433 2.6524 4.5433 7.3726 6.8477 1.0393 1.0985 1.0960 1.0880 1.0925 1.1007 0.0073 0.0232 0.0104 0.1188 0.0691 0.1837 0.1290 0.2306 0.6909 0.9815 0.7422 0.7159 0.6441 1.5385 1.2344 1.8104 2.4671 1.7524 0.9856 3.1938 0.6415 2.8409 4.3412 0.6717 1.6979 0.7489 1.8883 0.9472 1.4284 2.8105 1.2084 3.4070 3.8801 2.4886 3.5780 2.7734 14.6633 1.3909 3.1534 2.0472 1.3230 3.4167 6.0267 10.1067 10.5831 5.4438 6.0480 6.2988 6.4613 6.5225 6.6467 1.3946 1.3482 0.0029 0.0095 0.0565 1.1681 1.9457 0.2431 1.2324 0.3608 5.3610 2.3800 1.9906 6.4109 1.6456 1.6598 4.1443 0.5318 37.3826 28.0073 40.5405 1.1447 29.0283 2.5630 0.1907 2.4557 15.5008 2.9552 4.9203 13.9341 6.9166 97.4701 231.2764 5.0757 6.6663 34.8369 142.5887 13.9200 0.5787 6.7703 21.2282 12.7002 7.9994 35.9141 18.1817 20.2443 14.7548 1.5761 1.1585 4.4641 3.4692 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.62 0.00 0.00 -0.59 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.16 0.00 0.00 -0.06 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.23 0.00 0.00 -0.19 -0.03 0.12 0.01 0.03 -0.12 0.01 0.00 0.00 0.16 0.00 0.00 0.19 0.00 0.00 -0.02 0.00 0.00 -0.27 0.00 0.00 -0.14 0.00 0.00 0.07 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