Gaussian 09 GINC-KIMIK2023 CBGUSER 000146650 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.1679999999999 0 1 AuxInfo=1/0/N:15,18,13,16,17,19,9,14,11,10,8,12,7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:27ONN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;;;s2s3;s8;s3s4;s5s6s9;s2s5s7;s9;s1s10;s13;s14;s6s15;s16;s1s18;s13;s15;s16;s17;s7;s7;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23347.inp" -scrdir="/scratch/" chk=000146650.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146650 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 5 5 6 6 7 7 7 8 9 9 10 13 13 14 15 15 16 16 17 18 18 19 14 19 4 8 12 8 10 10 11 12 11 17 12 24 25 9 11 13 14 15 20 16 17 21 18 22 23 19 26 27 1.3589 1.359 1.3434 1.3689 1.3969 1.3132 1.3692 1.3369 1.4208 1.3094 1.3524 1.3538 1.3703 1.0144 1.0148 1.4418 1.4023 1.39 1.4742 1.3895 1.086 1.3756 1.3868 1.0842 1.4153 1.0813 1.0852 1.3754 1.0804 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 14 4 4 8 8 2 11 11 12 12 24 2 2 3 8 8 11 3 3 4 5 5 6 2 2 5 9 9 15 1 1 10 13 13 17 14 14 18 6 6 15 16 16 19 1 1 18 1 2 2 2 3 4 5 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 16 16 16 17 17 17 18 18 18 19 19 19 19 8 12 12 10 10 12 17 24 25 25 3 9 9 11 13 13 4 14 14 6 9 9 5 7 7 15 20 20 10 16 16 17 21 21 18 22 22 15 23 23 19 26 26 18 27 27 106.6302 111.1942 124.4668 124.339 102.2992 100.8096 120.4868 116.8433 120.9292 122.042 117.0288 109.6322 117.6918 132.676 116.556 124.1904 119.2536 116.0648 121.9836 121.9517 115.5165 122.0312 122.4523 118.8951 117.1109 123.994 118.954 121.2717 119.7743 124.303 110.5432 125.1538 118.1295 120.9234 120.9471 106.1441 126.9817 126.8742 124.3673 115.0055 120.6272 106.1174 127.6047 126.2779 110.5651 115.6269 133.808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 19 19 14 14 8 12 4 4 12 12 4 4 8 8 10 10 8 8 2 2 12 12 11 11 17 17 11 11 24 24 25 25 2 2 3 3 8 8 13 13 8 8 11 11 3 3 4 4 9 9 20 20 1 1 10 10 13 13 21 21 14 14 22 22 16 16 26 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 14 14 19 19 4 4 8 8 8 8 12 12 12 12 8 8 10 10 10 10 11 11 12 12 11 11 17 17 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 16 18 27 10 10 3 9 3 9 5 7 5 7 2 9 4 14 3 14 6 9 2 7 5 9 15 23 2 5 2 5 11 13 11 13 5 6 5 6 15 20 15 20 1 16 1 16 17 21 17 21 18 22 18 22 6 23 6 23 19 26 19 26 1 27 1 27 -179.9347 0.0037 0.0042 179.9944 -0.0051 179.9969 0.0003 179.9951 179.9983 -0.0069 -179.9969 0.0107 0.0053 -179.9871 0.0046 -179.9891 -0.0086 -179.9571 0.0086 179.9571 179.9886 -0.0059 0.0012 179.9931 -179.99 0.0045 -0.0146 179.9958 -179.996 0.012 -0.0131 179.9949 0.002 -179.9975 179.9953 -0.0042 0.0041 -179.99 -179.9963 0.0095 179.9855 -0.0069 -0.014 179.9936 179.9248 -0.0047 -0.0207 -179.9502 0.0049 -179.9937 179.9974 -0.0012 -0.0097 -179.9865 179.928 -0.0487 0.01 179.999 -179.9915 -0.0025 0.0118 -179.9941 179.9886 -0.0174 -0.01 -179.9978 179.9958 0.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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 27 27 27 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= 8515 NPrTT= 44974 LenC2= 7437 LenP2D= 24842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.41D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01107 0.01717 0.01757 0.01815 0.01840 0.01962 0.01986 0.02025 0.02067 0.02079 0.02085 0.02085 0.02118 0.02171 0.02219 0.02224 0.02241 0.02245 0.02276 0.02291 0.02307 0.02321 0.02375 0.02382 0.13345 0.15817 0.16000 0.16000 0.16000 0.16003 0.16022 0.16050 0.18128 0.22151 0.22284 0.23444 0.24107 0.24498 0.24914 0.25000 0.25000 0.25000 0.25209 0.26292 0.32767 0.35284 0.35394 0.35507 0.35816 0.35922 0.35953 0.36232 0.38222 0.38726 0.39378 0.41611 0.42012 0.44273 0.44504 0.45169 0.45271 0.45426 0.46444 0.47306 0.47901 0.48702 0.50701 0.51492 0.52011 0.53189 0.53623 0.55602 0.56436 0.62370 0.66677 RFO step: Lambda=-3.13825166D-06. 1 2 3 0.00138652 0.00000127 0.00000000 0.00000073 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.66560 2.65408 2.64561 2.65046 2.65629 2.56476 2.64959 2.60321 2.63984 2.51331 2.60302 2.56014 2.57981 1.92106 1.92726 2.71752 2.74284 2.68079 2.73173 2.64977 2.06856 2.62975 2.69305 2.06659 2.72581 2.05464 2.07220 2.62100 2.05578 2.05266 1.85441 1.94280 2.19260 2.14779 1.80963 1.76035 2.08162 2.05512 2.06657 2.08327 2.13335 1.89887 2.04763 2.33668 2.03774 2.15886 2.08658 2.01312 2.11244 2.15762 2.02820 2.14083 2.11416 2.11076 2.01666 2.15577 2.06934 2.08115 2.13270 2.07373 1.91487 2.29459 2.06702 2.12031 2.09586 1.86691 2.18244 2.23384 2.17416 2.01311 2.09591 1.86589 2.21559 2.20170 1.92270 2.01492 2.34556 3.14159 0.00002 -0.00003 3.14158 0.00010 -3.14152 -0.00002 3.14156 -3.14158 0.00000 -3.14156 0.00002 0.00000 3.14159 -0.00008 3.14153 0.00015 -3.14158 -0.00016 3.14158 -3.14159 0.00000 0.00000 -3.14158 3.14158 0.00000 0.00001 3.14158 -3.14158 0.00000 -0.00001 3.14157 0.00000 3.14159 3.14158 -0.00002 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -3.14149 0.00007 -0.00006 3.14150 0.00000 3.14159 3.14159 0.00000 0.00000 3.14158 -3.14156 0.00001 -0.00001 -3.14158 3.14159 0.00001 -0.00002 -3.14159 3.14159 0.00002 0.00003 -3.14158 -3.14159 -0.00002 0.00045 -0.00040 -0.00015 -0.00018 -0.00023 -0.00034 -0.00047 -0.00037 0.00009 0.00009 0.00008 -0.00010 -0.00014 0.00005 -0.00003 0.00012 -0.00020 0.00003 -0.00009 0.00001 0.00002 -0.00009 0.00020 0.00002 0.00011 0.00003 0.00002 0.00017 0.00001 0.00002 -0.00006 -0.00019 0.00000 0.00019 -0.00017 -0.00006 -0.00016 -0.00006 0.00002 0.00011 -0.00013 0.00018 -0.00010 -0.00008 -0.00004 -0.00004 0.00008 0.00024 0.00000 -0.00025 -0.00018 0.00013 0.00005 -0.00001 0.00022 -0.00021 -0.00007 0.00008 -0.00001 -0.00010 -0.00003 0.00013 -0.00002 0.00002 0.00001 0.00002 0.00012 -0.00014 0.00002 0.00000 -0.00003 -0.00009 -0.00002 0.00011 0.00016 -0.00006 -0.00010 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00096 -0.00002 0.00025 -0.00044 -0.00086 -0.00016 -0.00038 -0.00041 -0.00027 0.00021 0.00030 -0.00040 -0.00001 -0.00006 -0.00003 0.00003 -0.00029 0.00000 0.00032 -0.00030 -0.00004 -0.00049 0.00001 -0.00013 -0.00021 -0.00001 -0.00002 -0.00028 -0.00007 -0.00003 -0.00020 0.00007 -0.00035 0.00029 0.00020 -0.00011 0.00012 0.00008 -0.00027 0.00005 0.00022 -0.00017 0.00004 0.00013 -0.00018 0.00013 0.00005 0.00002 0.00025 -0.00026 0.00021 -0.00002 -0.00018 -0.00024 0.00045 -0.00020 0.00008 -0.00030 0.00022 -0.00080 -0.00022 0.00103 -0.00007 0.00031 -0.00024 0.00027 -0.00010 -0.00017 0.00004 0.00022 -0.00025 0.00007 -0.00025 0.00018 0.00008 -0.00029 0.00021 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00067 -0.00076 -0.00018 -0.00016 -0.00017 -0.00036 -0.00086 -0.00043 0.00025 0.00011 0.00004 -0.00007 -0.00024 0.00015 -0.00007 0.00024 -0.00029 0.00008 -0.00030 0.00009 0.00008 0.00000 0.00049 0.00011 0.00040 0.00008 0.00007 0.00039 0.00005 0.00008 -0.00017 -0.00094 0.00025 0.00068 -0.00079 0.00016 -0.00078 -0.00034 0.00018 0.00067 -0.00085 0.00098 -0.00060 -0.00038 -0.00006 -0.00026 0.00032 0.00059 0.00011 -0.00070 -0.00089 0.00071 0.00018 0.00005 0.00086 -0.00091 -0.00034 0.00053 -0.00019 -0.00027 -0.00007 0.00035 -0.00003 -0.00005 0.00008 0.00016 0.00072 -0.00087 0.00021 -0.00009 -0.00013 -0.00050 -0.00009 0.00059 0.00058 -0.00003 -0.00055 -0.00001 -0.00005 0.00009 0.00004 -0.00029 -0.00021 0.00005 0.00009 -0.00003 0.00002 -0.00009 -0.00006 0.00000 0.00003 0.00022 0.00016 -0.00044 -0.00001 0.00045 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00028 -0.00023 0.00018 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00006 0.00000 0.00003 -0.00003 -0.00009 -0.00003 -0.00004 0.00003 0.00163 -0.00078 0.00007 -0.00061 -0.00103 -0.00052 -0.00123 -0.00084 -0.00002 0.00031 0.00035 -0.00047 -0.00025 0.00009 -0.00010 0.00026 -0.00058 0.00008 0.00002 -0.00021 0.00004 -0.00049 0.00050 -0.00001 0.00020 0.00007 0.00005 0.00011 -0.00002 0.00004 -0.00037 -0.00087 -0.00010 0.00097 -0.00060 0.00005 -0.00066 -0.00026 -0.00009 0.00072 -0.00063 0.00081 -0.00056 -0.00025 -0.00024 -0.00012 0.00037 0.00060 0.00036 -0.00096 -0.00068 0.00068 0.00000 -0.00019 0.00130 -0.00111 -0.00026 0.00023 0.00003 -0.00108 -0.00030 0.00137 -0.00009 0.00026 -0.00017 0.00043 0.00062 -0.00104 0.00025 0.00013 -0.00038 -0.00043 -0.00034 0.00077 0.00066 -0.00032 -0.00034 -0.00002 -0.00005 0.00008 0.00003 -0.00026 -0.00019 0.00004 0.00009 -0.00003 0.00001 -0.00009 -0.00006 -0.00001 0.00002 0.00020 0.00014 -0.00040 -0.00001 0.00041 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00025 -0.00021 0.00017 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00005 0.00001 0.00002 -0.00002 -0.00008 -0.00002 -0.00004 0.00002 2.66723 2.65330 2.64568 2.64986 2.65526 2.56424 2.64836 2.60237 2.63982 2.51363 2.60336 2.55967 2.57956 1.92116 1.92716 2.71779 2.74226 2.68087 2.73175 2.64956 2.06860 2.62926 2.69355 2.06657 2.72600 2.05472 2.07225 2.62111 2.05576 2.05270 1.85404 1.94193 2.19250 2.14876 1.80904 1.76040 2.08096 2.05486 2.06648 2.08399 2.13271 1.89968 2.04708 2.33642 2.03750 2.15874 2.08695 2.01373 2.11280 2.15666 2.02752 2.14151 2.11415 2.11057 2.01796 2.15466 2.06907 2.08138 2.13273 2.07265 1.91457 2.29596 2.06693 2.12057 2.09569 1.86734 2.18305 2.23279 2.17441 2.01324 2.09553 1.86547 2.21525 2.20247 1.92336 2.01460 2.34522 3.14157 -0.00003 0.00005 -3.14158 -0.00016 3.14148 0.00003 -3.14154 3.14157 0.00001 3.14154 -0.00003 0.00000 -3.14157 0.00012 -3.14151 -0.00024 3.14159 0.00025 -3.14159 -3.14159 0.00000 0.00000 3.14157 3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00001 -0.00001 -3.14158 -0.00001 3.14158 -3.14157 0.00002 0.00001 -3.14159 -3.14158 0.00000 3.14159 0.00000 0.00000 3.14159 3.14144 -0.00014 0.00011 -3.14148 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14158 3.14158 0.00001 0.00001 3.14159 -3.14158 -0.00001 0.00003 -3.14158 -3.14158 0.00000 -0.00005 3.14159 3.14156 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000472 0.000111 0.006129 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.970610e-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 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 5 5 6 6 7 7 7 8 9 9 10 13 13 14 15 15 16 16 17 18 18 19 14 19 4 8 12 8 10 10 11 12 11 17 12 24 25 9 11 13 14 15 20 16 17 21 18 22 23 19 26 27 1.4106 1.4045 1.4 1.4026 1.4056 1.3572 1.4021 1.3776 1.3969 1.33 1.3775 1.3548 1.3652 1.0166 1.0199 1.4381 1.4514 1.4186 1.4456 1.4022 1.0946 1.3916 1.4251 1.0936 1.4424 1.0873 1.0966 1.387 1.0879 1.0862 -DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 14 4 4 8 8 2 11 11 12 12 24 2 2 3 8 8 11 3 3 4 5 5 6 2 2 5 9 9 15 1 1 10 13 13 17 14 14 18 6 6 15 16 16 19 1 1 18 1 2 2 2 3 4 5 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 16 16 16 17 17 17 18 18 18 19 19 19 19 8 12 12 10 10 12 17 24 25 25 3 9 9 11 13 13 4 14 14 6 9 9 5 7 7 15 20 20 10 16 16 17 21 21 18 22 22 15 23 23 19 26 26 18 27 27 106.2498 111.3143 125.6266 123.0591 103.6844 100.8606 119.2679 117.7495 118.4056 119.3626 122.2317 108.7974 117.3208 133.8819 116.7539 123.6938 119.5523 115.3434 121.034 123.6226 116.2073 122.6604 121.1323 120.9378 115.5459 123.5163 118.5642 119.241 122.1948 118.8159 109.7138 131.4703 118.4315 121.4847 120.0837 106.9661 125.0446 127.9894 124.5702 115.343 120.0868 106.9077 126.9439 126.1483 110.1626 115.4465 134.3909 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 19 19 14 14 8 12 4 4 12 12 4 4 8 8 10 10 8 8 2 2 12 12 11 11 17 17 11 11 24 24 25 25 2 2 3 3 8 8 13 13 8 8 11 11 3 3 4 4 9 9 20 20 1 1 10 10 13 13 21 21 14 14 22 22 16 16 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 14 14 19 19 4 4 8 8 8 8 12 12 12 12 8 8 10 10 10 10 11 11 12 12 11 11 17 17 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 16 18 27 10 10 3 9 3 9 5 7 5 7 2 9 4 14 3 14 6 9 2 7 5 9 15 23 2 5 2 5 11 13 11 13 5 6 5 6 15 20 15 20 1 16 1 16 17 21 17 21 18 22 18 22 6 23 6 23 19 26 19 26 1 27 1 179.9996 0.001 -0.0018 -180.0008 0.0059 180.0044 -0.001 -180.0017 180.0005 -0.0003 180.0019 0.0013 0.0003 -180.0003 -0.0044 -180.0035 0.0089 180.0004 -0.0091 -180.0005 -179.9997 0.0 -0.0001 180.0006 179.9996 -0.0001 0.0004 -180.0006 180.0008 0.0002 -0.0006 -180.0012 0.0001 179.9999 -180.0009 -0.001 0.0 -180.0004 -179.9998 -0.0002 180.0004 0.0005 0.0002 180.0003 180.0057 0.004 -0.0034 -180.0051 0.0001 180.0 179.9999 -0.0002 0.0002 -180.0008 180.0018 0.0008 -0.0004 180.0006 -180.0003 0.0007 -0.0013 -179.9997 -180.0002 0.0014 0.0019 180.0007 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1679999999999 AuxInfo=1/0/N:15,18,13,16,17,19,9,14,11,10,8,12,7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:27ONN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;;;s2s3;s8;s3s4;s5s6s9;s2s5s7;s9;s1s10;s13;s14;s6s15;s16;s1s18;s13;s15;s16;s17;s7;s7;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.226954 0.000000 3.742850 2.192271 0.000000 2.947515 1.343369 2.295776 0.000000 6.528454 2.330966 4.086858 3.586554 0.000000 8.171650 4.054160 4.908053 5.395149 2.345878 0.000000 5.443769 2.360842 4.536522 2.783856 2.366121 4.711949 0.000000 4.587541 1.368856 1.313168 2.237862 2.801790 3.687345 3.650508 0.000000 6.026730 2.405617 2.523905 3.573538 2.469569 2.414675 4.196689 1.441824 0.000000 2.505536 2.065315 1.369220 1.336879 4.366339 5.732879 4.058295 2.089304 3.523804 0.000000 6.828719 2.705219 3.698996 4.044299 1.420835 1.352374 3.659462 2.419338 1.402312 4.412911 0.000000 5.362480 1.396882 3.530303 2.424847 1.309387 3.554380 1.370291 2.445867 2.829545 3.429551 2.370866 0.000000 6.850139 3.708402 3.118491 4.740353 3.725718 2.808146 5.585693 2.502645 1.389965 4.382870 2.409046 4.217237 0.000000 1.358879 3.495544 2.487224 2.458942 5.819393 7.186488 5.225868 3.510294 4.913256 1.474187 5.877914 4.807674 5.603567 0.000000 8.213497 4.795454 4.497151 5.953781 4.167796 2.423889 6.340658 3.748908 2.394338 5.727339 2.747939 4.990315 1.389542 6.984304 0.000000 2.247409 4.584068 2.991706 3.734485 6.840307 7.898857 6.518274 4.247330 5.511486 2.529990 6.665828 5.958980 5.897567 1.375631 7.280493 0.000000 8.741400 4.877153 5.181923 6.169787 3.582605 1.353752 5.925422 4.153928 2.716253 6.239853 2.305417 4.672730 2.381371 7.620385 1.386761 8.122443 0.000000 2.247683 5.717673 4.358066 4.671688 8.031068 9.245601 7.403071 5.566265 6.881488 3.664922 7.981159 7.038814 7.311444 2.231144 8.695271 1.415263 9.519901 0.000000 1.359043 5.495670 4.653040 4.263569 7.818934 9.338253 6.802801 5.679304 7.091292 3.605502 8.013657 6.687885 7.756324 2.179593 9.142633 2.230601 9.799907 1.375438 0.000000 6.604115 4.125456 2.908696 4.922776 4.625965 3.894133 6.245659 2.776560 2.163017 4.271723 3.405017 4.907228 1.086024 5.282871 2.146869 5.332263 3.370462 6.739969 7.353861 0.000000 8.963318 5.789023 5.220504 6.885162 5.250772 3.395168 7.417046 4.651336 3.386560 6.523432 3.831575 6.061461 2.157456 7.681591 1.084172 7.815017 2.155193 9.224699 9.797884 2.486025 0.000000 3.290641 4.799112 2.838927 4.218143 6.905028 7.644391 6.948240 4.152011 5.229886 2.895117 6.507120 6.195691 5.367398 2.202548 6.714977 1.081311 7.691785 2.238033 3.280684 4.653927 7.130658 0.000000 9.824306 5.913542 6.262428 7.222513 4.407619 2.062136 6.773732 5.236829 3.800832 7.323916 3.266264 5.590026 3.375671 8.705330 2.152729 9.190857 1.085234 10.592341 10.884891 4.282854 2.497168 8.730626 0.000000 6.404902 3.295300 5.487006 3.797972 2.632575 4.877566 1.014374 4.508589 4.839068 5.069095 4.043961 2.082186 6.203579 6.235837 6.790070 7.532452 6.180535 8.402972 7.761970 6.963900 7.874204 7.955543 6.914397 0.000000 4.747970 2.573934 4.571088 2.465855 3.280190 5.610878 1.014767 3.942547 4.769927 3.802731 4.464333 2.093540 6.148662 4.752249 7.044698 6.103971 6.764474 6.835069 6.095162 6.678283 8.102090 6.673439 7.663259 1.730393 0.000000 3.287061 6.742474 5.232573 5.736668 9.038559 10.140625 8.479116 6.490541 7.746477 4.678796 8.909508 8.082821 8.047014 3.282942 9.412391 2.244171 10.324414 1.080396 2.194914 7.374603 9.853699 2.723398 11.382636 9.480716 7.915235 0.000000 2.069718 6.293324 5.663208 4.996330 8.582834 10.234687 7.331750 6.619072 8.049112 4.529925 8.894699 7.389091 8.778864 3.176001 10.160301 3.302545 10.764869 2.261788 1.080206 8.412087 10.842800 4.336330 11.849805 8.241302 6.526400 2.763989 0.000000 0.9089021 0.2209193 0.1777219 -14.00189 -14.00025 -10.03989 -9.99577 -9.98260 -9.98259 -9.97019 -9.96020 -9.94312 -9.94197 -9.93251 -9.92046 -9.91226 -9.90943 -1.06384 -1.05904 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0.61653 0.62616 0.63512 0.64831 0.65517 0.67263 0.67845 0.68437 0.69862 0.72754 0.73483 0.75660 0.77003 0.78107 0.79796 0.81757 0.83671 0.86500 0.88138 0.90985 0.91879 0.92820 0.93871 0.94914 0.95829 0.97728 0.99626 1.00356 1.05145 1.08794 1.09860 1.10477 1.12297 1.13649 1.15728 1.17734 1.21514 1.24268 1.31300 1.35568 1.37604 1.38815 1.43674 1.49206 1.52035 1.56440 1.76145 22.28809 22.39855 22.43049 22.45418 22.47287 22.54770 22.57741 22.62263 22.64915 22.68142 22.73138 22.75425 31.39884 31.44967 31.51407 31.54989 31.55360 31.58743 41.50812 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 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0.42985 0.90261 0.94703 0.82998 -0.07748 -0.16915 0.22360 1.17431 0.81390 0.78027 0.34729 0.92396 0.84387 0.83349 -0.05429 0.16578 0.22066 1.17430 0.81392 0.76621 0.37049 0.90970 0.87407 0.80336 0.14385 0.12553 0.21535 1.17432 0.81444 0.78026 0.15065 0.88839 0.84928 0.83089 0.17563 0.04798 0.16200 1.17435 0.81396 0.75678 0.54870 0.95364 0.94456 0.73269 0.04522 0.11881 0.20706 1.17426 0.81394 0.76498 0.34986 0.85432 0.84543 0.89050 -0.08616 -0.04381 0.20828 1.17432 0.81411 0.75462 0.50052 0.92715 0.95142 0.76964 -0.06757 0.11972 0.24285 1.17430 0.81410 0.75273 0.52576 0.91169 0.95109 0.79234 0.03986 0.16856 0.24154 1.17440 0.81412 0.77065 0.48909 0.97770 0.88010 0.74198 0.17974 0.13205 0.21534 1.17432 0.81419 0.75298 0.47990 0.92661 0.92246 0.80430 0.07688 0.06714 0.26071 1.17439 0.81412 0.77465 0.44234 0.80744 0.91273 0.85418 0.08533 0.09438 0.23183 0.51530 0.21005 0.51707 0.24083 0.51099 0.20413 0.52105 0.22552 0.48626 0.16561 0.48307 0.15549 0.51359 0.22458 0.51368 0.22056 2.5989 -0.8541 -0.0017 2.7356 -104.1738 -88.0003 -111.4355 9.1135 -0.0201 0.0019 -2.9706 13.2029 -10.2323 9.1135 -0.0201 0.0019 138.2837 49.2609 0.0143 -13.5563 -79.4982 -0.0802 -4.3642 4.1211 -0.0075 -0.0016 -5325.8207 -1084.5033 -113.5924 241.3210 -0.6698 -23.8886 -0.0196 0.0687 0.0067 -1148.3494 -1101.4063 -303.8808 0.0665 -0.0270 2.7795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1679999999999 AuxInfo=1/0/N:15,18,13,16,17,19,9,14,11,10,8,12,7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:27ONN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;;;s2s3;s8;s3s4;s5s6s9;s2s5s7;s9;s1s10;s13;s14;s6s15;s16;s1s18;s13;s15;s16;s17;s7;s7;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.226500 0.000000 3.748786 2.244094 0.000000 2.889610 1.399997 2.348845 0.000000 6.576089 2.380535 4.180640 3.692024 0.000000 8.235088 4.111536 5.007159 5.509183 2.355502 0.000000 5.432958 2.344051 4.571773 2.811417 2.374383 4.729850 0.000000 4.615442 1.402565 1.357211 2.314011 2.854719 3.737482 3.661873 0.000000 6.052329 2.426238 2.572119 3.643970 2.499313 2.464029 4.192061 1.438050 0.000000 2.458671 2.141127 1.402103 1.377559 4.490652 5.861674 4.115751 2.169860 3.601031 0.000000 6.869680 2.735629 3.790358 4.132157 1.396943 1.377457 3.634481 2.460466 1.451449 4.524816 0.000000 5.377342 1.405646 3.586176 2.495684 1.329987 3.576686 1.365175 2.468595 2.831126 3.517017 2.353075 0.000000 6.903738 3.757303 3.172256 4.832684 3.774618 2.863828 5.609607 2.518707 1.418612 4.470681 2.479975 4.247005 0.000000 1.410574 3.551307 2.478999 2.488505 5.921696 7.281129 5.292508 3.554321 4.953460 1.445572 5.958403 4.884433 5.648759 0.000000 8.275145 4.846447 4.563042 6.054027 4.201190 2.461160 6.363067 3.772132 2.425045 5.826934 2.805116 5.016061 1.402199 7.041906 0.000000 2.291412 4.718116 3.094057 3.819908 7.025307 8.099330 6.630803 4.392343 5.663593 2.586620 6.852800 6.103230 6.060112 1.391601 7.456538 0.000000 8.808257 4.929964 5.272141 6.278616 3.592390 1.354770 5.938770 4.193047 2.759011 6.359834 2.338922 4.689917 2.428963 7.702767 1.425100 8.321226 0.000000 2.288914 5.828732 4.467100 4.718925 8.195181 9.442770 7.479228 5.708838 7.036444 3.706396 8.158055 7.157074 7.494737 2.277861 8.893300 1.442435 9.728114 0.000000 1.404477 5.559547 4.727109 4.264591 7.929918 9.477097 6.835838 5.778714 7.194093 3.617959 8.130150 6.759683 7.890251 2.251891 9.287124 2.273324 9.948629 1.386975 0.000000 6.628526 4.145869 2.915788 4.975261 4.666587 3.958221 6.246650 2.761652 2.174345 4.311998 3.470324 4.917543 1.094633 5.281691 2.190882 5.455401 3.441927 6.896779 7.461432 0.000000 9.049396 5.855577 5.301278 7.000717 5.292249 3.430703 7.450623 4.690556 3.431800 6.637340 3.897193 6.099145 2.182622 7.753783 1.093591 8.009279 2.188441 9.451323 9.970528 2.556577 0.000000 3.335949 4.968520 2.975383 4.337891 7.129972 7.890932 7.091392 4.332587 5.426989 2.979489 6.742959 6.373848 5.572290 2.203710 6.934345 1.087271 7.937906 2.278908 3.330912 4.821431 7.366625 0.000000 9.902729 5.980510 6.362441 7.345275 4.431038 2.075960 6.805089 5.288153 3.855299 7.455805 3.311046 5.623852 3.426808 8.798520 2.190926 9.399055 1.096559 10.811845 11.044945 4.362021 2.522999 8.984773 0.000000 6.403495 3.271508 5.515373 3.827899 2.592063 4.851478 1.016584 4.504486 4.810197 5.127058 3.977817 2.053665 6.201177 6.307216 6.780076 7.647385 6.152854 8.483238 7.801652 6.945004 7.873312 8.099043 6.904047 0.000000 4.683614 2.500361 4.541212 2.409526 3.278548 5.612587 1.019862 3.902724 4.723895 3.786492 4.419274 2.066204 6.130078 4.764513 7.032698 6.145909 6.755619 6.841197 6.068464 6.627966 8.101581 6.739467 7.675593 1.783109 0.000000 3.337705 6.870712 5.363309 5.796282 9.223099 10.368666 8.565126 6.655645 7.931438 4.734485 9.115433 8.216461 8.266211 3.332258 9.649882 2.269436 10.569997 1.087870 2.210709 7.573276 10.125001 2.765541 11.640492 9.570156 7.928038 0.000000 2.112678 6.330067 5.728771 4.969273 8.661042 10.346327 7.328968 6.701284 8.132631 4.532048 8.982119 7.429332 8.900724 3.253746 10.290693 3.351966 10.891621 2.282850 1.086221 8.513535 11.005142 4.394489 11.987743 8.245440 6.470530 2.790425 0.000000 0.9021292 0.2135189 0.1726545 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 44974 LenC2= 7411 LenP2D= 24636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.76D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -864.390399182977 -864.292976536786 0.097422646191 -864.604187602926 -0.311211066140 -864.628160640869 -0.023973037943 -864.664653781569 -0.036493140700 -864.667910958758 -0.003257177189 -864.668406226024 -0.000495267266 -864.668415935392 -0.000009709368 -864.668423595500 -0.000007660108 -864.668301570059 0.000122025441 -864.668301508803 0.000000061256 -864.668301792460 -0.000000283658 -864.668301883755 -0.000000091294 -864.668301900331 -0.000000016576 -864.668301900764 -0.000000000433 -864.668301900816 -0.000000000052 -864.668301900837 -0.000000000020 -864.668301901 17 8.620834412377e+02 -4.633844223031e+03 1.597941816456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02248398e+00 -3.36034777e-01 -6.65492620e-04 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 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011376090 0.037185493 0.000013583 -0.025194089 0.027315834 -0.000010982 0.020988206 -0.031163448 0.000031906 0.025528970 0.029804118 0.000027855 -0.023144784 -0.006039772 -0.000006949 -0.015314254 -0.000322426 0.000008479 0.002918350 0.002065681 0.000009442 -0.051540858 -0.011166172 -0.000012446 0.027036858 -0.003012435 -0.000001357 0.070782705 -0.006539932 -0.000029570 -0.002038286 0.042901740 0.000002295 -0.001130492 0.006070373 -0.000016656 0.004715891 -0.020378459 0.000011584 -0.056826576 -0.020625946 0.000042403 0.006658394 -0.017930127 0.000004666 -0.003559920 -0.016768872 -0.000011274 -0.018247805 0.018360092 -0.000025538 0.017051427 -0.007839741 0.000007487 0.035055351 -0.000177753 -0.000052551 0.006780965 -0.001858590 0.000001173 -0.002846759 -0.005646193 0.000000201 -0.004381179 -0.001346419 0.000006608 -0.007674107 -0.001181489 0.000002222 -0.007626570 -0.003678480 -0.000003147 0.005811928 -0.006583728 0.000002490 0.003618694 -0.003163519 -0.000001977 0.003954029 0.001720169 0.000000052 0.070782705 0.017386556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -864.689130829729 -864.689180429744 -0.000049600015 -864.689157790874 0.000022638869 -864.689189230787 -0.000031439913 -864.689097942048 0.000091288739 -864.689097342873 0.000000599175 -864.689098225892 -0.000000883019 -864.689098260097 -0.000000034205 -864.689098291306 -0.000000031209 -864.689098292000 -0.000000000694 -864.689098292145 -0.000000000145 -864.689098292165 -0.000000000020 -864.689098292158 0.000000000007 -864.689098292 13 8.608707896829e+02 -4.596035500467e+03 1.579888898123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841341 -14.112360 -14.052875 -14.042472 -14.018147 -14.007696 -14.004401 -10.043453 -10.000672 -9.988319 -9.988274 -9.977302 -9.968099 -9.948435 -9.947402 -9.937045 -9.925143 -9.922782 -9.922174 -1.031773 -1.023779 -0.926863 -0.884979 -0.841767 -0.838659 -0.799713 -0.747723 -0.744696 -0.712165 -0.706236 -0.638020 -0.620722 -0.604833 -0.573487 -0.558178 -0.539924 -0.526180 -0.514722 -0.492162 -0.482441 -0.477567 -0.460637 -0.455692 -0.445656 -0.425681 -0.409222 -0.405994 -0.380908 -0.380561 -0.373876 -0.371026 -0.366041 -0.353911 -0.332281 -0.301809 -0.296032 -0.292402 -0.279955 -0.261193 -0.248384 -0.246250 -0.238941 -0.211676 -0.208745 -0.208623 -0.097070 -0.082725 -0.065818 -0.027638 -0.005485 0.016063 0.051271 0.053724 0.059303 0.083291 0.095524 0.100340 0.106170 0.108385 0.110490 0.118957 0.126823 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-0.00373 -0.00149 -0.03494 -0.01567 -0.02733 -0.00662 0.00484 -0.00734 0.00678 0.00405 -0.00130 0.00058 -0.06578 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13241 0.85923 0.96053 0.89406 0.99983 1.19883 1.21598 0.16526 0.34116 0.44798 1.15927 0.83084 0.84114 0.71719 0.94168 1.00784 1.11985 0.11968 0.16763 0.41140 1.15982 0.83020 0.88847 0.77925 0.88650 1.11848 0.90068 -0.06635 0.30661 0.29845 1.16006 0.82994 0.90534 0.85903 0.78375 1.08219 0.95090 -0.03258 0.21332 0.31152 1.15965 0.83040 0.87879 0.72861 1.00740 1.02897 0.92422 0.03202 0.09776 0.29887 1.15980 0.83025 0.89405 0.75040 1.01823 1.06821 0.82686 0.06137 0.07938 0.27696 1.15903 0.83137 0.82080 0.73389 1.01264 0.95577 1.19453 0.19579 0.18545 0.51812 1.17436 0.81383 0.77522 0.30336 0.94889 0.79421 0.82989 -0.14635 0.06030 0.19464 1.17424 0.81389 0.74739 0.48254 0.88908 0.93137 0.82507 -0.08876 -0.16186 0.23333 1.17438 0.81393 0.77979 0.36652 0.91959 0.83089 0.82044 -0.07350 0.15316 0.22853 1.17436 0.81396 0.76648 0.39157 0.89383 0.87181 0.79438 0.14131 0.11878 0.21788 1.17436 0.81443 0.78213 0.16407 0.88127 0.84793 0.82347 0.15451 0.04729 0.16465 1.17440 0.81400 0.75715 0.56132 0.94667 0.93055 0.72807 0.03992 0.11748 0.21295 1.17436 0.81392 0.76761 0.37919 0.85172 0.82435 0.88328 -0.10320 -0.06462 0.21408 1.17438 0.81415 0.75385 0.52289 0.91605 0.93851 0.76406 -0.06110 0.11545 0.24979 1.17435 0.81414 0.75329 0.54386 0.89647 0.94444 0.78610 0.04654 0.16757 0.24242 1.17445 0.81416 0.77111 0.50514 0.96660 0.87193 0.73418 0.17310 0.12758 0.21925 1.17436 0.81422 0.75445 0.48738 0.91631 0.91269 0.79972 0.08968 0.05150 0.26406 1.17448 0.81415 0.77644 0.46006 0.78250 0.91485 0.83743 0.07662 0.09304 0.23606 0.51093 0.21892 0.51289 0.25151 0.50798 0.21211 0.51578 0.23860 0.48428 0.16569 0.47864 0.15424 0.50982 0.23203 0.50973 0.22520 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N N N N C C C C C C C C C C C C H H H H H H H H -0.215267 -0.316505 -0.102101 -0.063477 0.013303 0.034509 -0.607401 0.251661 0.153715 -0.013731 -0.184362 0.145905 -0.282498 0.259317 -0.188032 -0.369183 -0.357510 -0.264386 -0.165614 0.270153 0.235601 0.279907 0.245619 0.350030 0.367122 0.258150 0.265073 0.00000 1.13420930e+00 -3.59532599e-01 -9.22761139e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8829 -0.9138 -0.0002 3.0242 -101.1271 -88.7330 -112.4428 8.2961 -0.0020 -0.0008 -0.3595 12.0346 -11.6751 8.2961 -0.0020 -0.0008 157.8551 46.4758 0.0602 -11.2734 -83.0346 0.0070 -4.0431 4.5874 0.0162 0.0053 -5395.9077 -1118.9702 -115.5819 260.1113 0.1223 -17.0588 -0.0014 0.2676 0.0130 -1175.3775 -1147.5806 -306.9390 -0.0035 0.0707 5.1024 0 -864.6890983 3.378E-9 2.284E-4 -0.267272,8.9474581,-8.6801861,6.1679815,-0.0014564,-0.0005734 C01 [X(C12H8N6O1)] 1.1342093 -0.3595326 -0.0000923 @ 0.000671680 0.000281754 -0.000003610 -0.000414535 0.000001678 0.000004936 0.000059880 0.000260881 -0.000015039 0.000181423 -0.000342402 -0.000016617 -0.000269645 0.000254643 -0.000000718 -0.000159754 0.000008662 -0.000000268 -0.000135203 -0.000295161 0.000000120 0.000782774 0.000117100 0.000003177 -0.000389609 0.000128160 0.000000568 -0.000679134 0.000017731 0.000022663 0.000432342 -0.000331831 -0.000000830 0.000563880 -0.000086809 0.000002649 0.000109448 -0.000020817 0.000000123 -0.000330420 -0.000428477 0.000001375 0.000103093 -0.000157282 -0.000000372 -0.000245534 0.000236550 0.000001514 -0.000018561 0.000272117 0.000001485 0.000321739 -0.000198152 -0.000003589 -0.000592516 0.000280521 0.000003399 -0.000017248 -0.000043660 -0.000000186 -0.000009673 -0.000015387 0.000000022 0.000098700 -0.000078006 -0.000000136 -0.000019605 -0.000019108 -0.000000552 0.000020918 0.000088573 -0.000000125 -0.000056438 0.000120129 -0.000000327 -0.000035599 -0.000047276 0.000000044 0.000027597 -0.000004131 0.000000292 244.1679999999999 AuxInfo=1/0/N:15,18,13,16,17,19,9,14,11,10,8,12,7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:27ONN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;;;s2s3;s8;s3s4;s5s6s9;s2s5s7;s9;s1s10;s13;s14;s6s15;s16;s1s18;s13;s15;s16;s17;s7;s7;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000146650 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H8N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1679999999999 0 1 AuxInfo=1/0/N:15,18,13,16,17,19,9,14,11,10,8,12,7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:27ONN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;;;s2s3;s8;s3s4;s5s6s9;s2s5s7;s9;s1s10;s13;s14;s6s15;s16;s1s18;s13;s15;s16;s17;s7;s7;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26254.inp" -scrdir="/scratch/" chk=000146650-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 000146650 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000781 0.000228 0.008197 0.002235 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.770079e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1290.5866604410 206 488 206 65 65 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1679999999999 AuxInfo=1/0/N:15,18,13,16,17,19,9,14,11,10,8,12,7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:27ONN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;;;s2s3;s8;s3s4;s5s6s9;s2s5s7;s9;s1s10;s13;s14;s6s15;s16;s1s18;s13;s15;s16;s17;s7;s7;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.226500 0.000000 3.748787 2.244094 0.000000 2.889611 1.399998 2.348845 0.000000 6.576089 2.380534 4.180640 3.692023 0.000000 8.235088 4.111536 5.007159 5.509183 2.355503 0.000000 5.432958 2.344052 4.571773 2.811418 2.374383 4.729850 0.000000 4.615442 1.402565 1.357210 2.314011 2.854719 3.737482 3.661874 0.000000 6.052329 2.426238 2.572119 3.643970 2.499314 2.464030 4.192062 1.438050 0.000000 2.458671 2.141127 1.402104 1.377559 4.490651 5.861674 4.115752 2.169859 3.601030 0.000000 6.869681 2.735629 3.790358 4.132157 1.396943 1.377456 3.634482 2.460466 1.451449 4.524817 0.000000 5.377341 1.405646 3.586176 2.495684 1.329987 3.576686 1.365174 2.468596 2.831127 3.517016 2.353076 0.000000 6.903739 3.757302 3.172256 4.832684 3.774618 2.863828 5.609607 2.518707 1.418611 4.470682 2.479974 4.247005 0.000000 1.410574 3.551308 2.478999 2.488506 5.921696 7.281129 5.292508 3.554321 4.953461 1.445572 5.958403 4.884433 5.648759 0.000000 8.275145 4.846447 4.563042 6.054027 4.201191 2.461160 6.363068 3.772132 2.425045 5.826934 2.805116 5.016061 1.402199 7.041906 0.000000 2.291413 4.718117 3.094058 3.819909 7.025307 8.099331 6.630804 4.392343 5.663593 2.586620 6.852801 6.103230 6.060113 1.391602 7.456539 0.000000 8.808258 4.929963 5.272141 6.278617 3.592390 1.354770 5.938771 4.193047 2.759011 6.359834 2.338922 4.689918 2.428963 7.702768 1.425100 8.321227 0.000000 2.288915 5.828733 4.467100 4.718926 8.195181 9.442771 7.479228 5.708839 7.036444 3.706396 8.158055 7.157074 7.494738 2.277861 8.893301 1.442435 9.728114 0.000000 1.404477 5.559547 4.727110 4.264591 7.929918 9.477098 6.835839 5.778714 7.194093 3.617960 8.130150 6.759683 7.890252 2.251891 9.287124 2.273325 9.948630 1.386975 0.000000 6.628526 4.145869 2.915787 4.975262 4.666587 3.958221 6.246650 2.761652 2.174345 4.311998 3.470324 4.917544 1.094634 5.281692 2.190882 5.455401 3.441927 6.896779 7.461433 0.000000 9.049397 5.855576 5.301278 7.000718 5.292250 3.430703 7.450623 4.690556 3.431801 6.637340 3.897192 6.099146 2.182622 7.753784 1.093591 8.009279 2.188441 9.451324 9.970529 2.556577 0.000000 3.335950 4.968520 2.975384 4.337892 7.129972 7.890933 7.091393 4.332587 5.426989 2.979490 6.742960 6.373848 5.572291 2.203710 6.934345 1.087271 7.937907 2.278908 3.330913 4.821431 7.366626 0.000000 9.902729 5.980509 6.362440 7.345274 4.431038 2.075959 6.805089 5.288153 3.855299 7.455804 3.311045 5.623852 3.426808 8.798520 2.190926 9.399055 1.096558 10.811845 11.044945 4.362021 2.522999 8.984773 0.000000 6.403495 3.271508 5.515372 3.827898 2.592063 4.851478 1.016583 4.504486 4.810197 5.127058 3.977818 2.053664 6.201177 6.307216 6.780076 7.647385 6.152854 8.483238 7.801652 6.945004 7.873312 8.099043 6.904046 0.000000 4.683614 2.500362 4.541212 2.409526 3.278547 5.612587 1.019862 3.902725 4.723896 3.786492 4.419274 2.066204 6.130078 4.764514 7.032698 6.145910 6.755620 6.841198 6.068464 6.627967 8.101581 6.739468 7.675593 1.783109 0.000000 3.337705 6.870712 5.363309 5.796282 9.223099 10.368666 8.565126 6.655645 7.931438 4.734485 9.115434 8.216461 8.266212 3.332257 9.649882 2.269436 10.569997 1.087870 2.210709 7.573276 10.125002 2.765541 11.640492 9.570156 7.928038 0.000000 2.112678 6.330068 5.728771 4.969273 8.661042 10.346327 7.328968 6.701284 8.132631 4.532048 8.982120 7.429331 8.900724 3.253746 10.290693 3.351965 10.891621 2.282850 1.086220 8.513534 11.005142 4.394489 11.987742 8.245439 6.470530 2.790425 0.000000 C12H8N6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1679999999999 AuxInfo=1/0/N:15,18,13,16,17,19,9,14,11,10,8,12,7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:27ONN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;;;s2s3;s8;s3s4;s5s6s9;s2s5s7;s9;s1s10;s13;s14;s6s15;s16;s1s18;s13;s15;s16;s17;s7;s7;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9021291 0.2135189 0.1726545 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= 8515 NPrTT= 44974 LenC2= 7411 LenP2D= 24636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.76D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -864.422949254557 -864.272825580916 0.150123673642 -864.618371055804 -0.345545474888 -864.634317779216 -0.015946723413 -864.684209855822 -0.049892076606 -864.688380266990 -0.004170411167 -864.689155186077 -0.000774919087 -864.689173031565 -0.000017845488 -864.689189369851 -0.000016338286 -864.689098223858 0.000091145993 -864.689097844240 0.000000379618 -864.689098494399 -0.000000650160 -864.689098553027 -0.000000058627 -864.689098571823 -0.000000018796 -864.689098572642 -0.000000000819 -864.689098572785 -0.000000000143 -864.689098572821 -0.000000000036 -864.689098572841 -0.000000000020 -864.689098573 18 8.608707874041e+02 -4.596035389784e+03 1.579888843366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746234. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.09D-14 1.19D-09 XBig12= 9.14D+02 1.58D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.09D-14 1.19D-09 XBig12= 2.59D+02 3.54D+00. 81 vectors produced by pass 2 Test12= 1.09D-14 1.19D-09 XBig12= 1.91D+00 1.71D-01. 81 vectors produced by pass 3 Test12= 1.09D-14 1.19D-09 XBig12= 1.27D-03 3.32D-03. 73 vectors produced by pass 4 Test12= 1.09D-14 1.19D-09 XBig12= 3.67D-07 5.90D-05. 19 vectors produced by pass 5 Test12= 1.09D-14 1.19D-09 XBig12= 3.51D-11 5.79D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.19D-09 XBig12= 3.28D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.248 -13.466 199.446 -0.020 0.004 67.002 607.817 -32.250 473.663 -0.039 0.010 102.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1567.500S 2017-07-20T17:01:14.000+02:00 -18.84134 -14.11236 -14.05288 -14.04247 -14.01815 -14.00770 -14.00440 -10.04345 -10.00067 -9.98832 -9.98827 -9.97730 -9.96810 -9.94844 -9.94740 -9.93705 -9.92514 -9.92278 -9.92217 -1.03177 -1.02378 -0.92686 -0.88498 -0.84177 -0.83866 -0.79971 -0.74772 -0.74470 -0.71216 -0.70624 -0.63802 -0.62072 -0.60483 -0.57349 -0.55818 -0.53992 -0.52618 -0.51472 -0.49216 -0.48244 -0.47757 -0.46064 -0.45569 -0.44566 -0.42568 -0.40922 -0.40599 -0.38091 -0.38056 -0.37388 -0.37103 -0.36604 -0.35391 -0.33228 -0.30181 -0.29603 -0.29240 -0.27996 -0.26119 -0.24838 -0.24625 -0.23894 -0.21168 -0.20874 -0.20862 -0.09707 -0.08273 -0.06582 -0.02764 -0.00549 0.01606 0.05127 0.05372 0.05930 0.08329 0.09552 0.10034 0.10617 0.10838 0.11049 0.11896 0.12682 0.13317 0.14184 0.14282 0.15260 0.16198 0.18613 0.19344 0.19917 0.20925 0.21548 0.21900 0.23146 0.23840 0.24604 0.25835 0.26088 0.26644 0.27367 0.28124 0.29450 0.29699 0.30099 0.31221 0.31369 0.31771 0.32417 0.33075 0.33293 0.34508 0.34657 0.35156 0.35864 0.36483 0.36862 0.37104 0.38261 0.39289 0.39524 0.40238 0.40537 0.41231 0.42423 0.43255 0.44624 0.44841 0.46795 0.47002 0.48232 0.48824 0.51061 0.53271 0.54015 0.54498 0.55262 0.56546 0.57930 0.58670 0.59391 0.60331 0.60711 0.62372 0.63352 0.63594 0.66773 0.66825 0.67805 0.69427 0.71619 0.72586 0.75123 0.76531 0.77452 0.79315 0.80977 0.83237 0.85285 0.87806 0.90349 0.90670 0.92514 0.93717 0.94329 0.95769 0.97230 0.99547 1.00820 1.04835 1.09025 1.09980 1.10382 1.12717 1.13721 1.15895 1.18667 1.20718 1.23460 1.31341 1.35039 1.36389 1.38403 1.42580 1.48639 1.50994 1.55761 1.74900 22.27903 22.37971 22.41922 22.43914 22.46379 22.54832 22.56266 22.60591 22.64428 22.66734 22.71049 22.73185 31.40539 31.45005 31.50330 31.52766 31.54555 31.57941 41.50542 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N N N N C C C C C C C C C C C C H H H H H H H H -0.215267 -0.316505 -0.102101 -0.063478 0.013302 0.034510 -0.607401 0.251663 0.153716 -0.013730 -0.184364 0.145906 -0.282499 0.259317 -0.188031 -0.369183 -0.357511 -0.264386 -0.165615 0.270153 0.235601 0.279908 0.245620 0.350030 0.367122 0.258150 0.265074 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 16 17 18 19 O N N N N N N C C C C C C C C C C C C -0.215267 -0.316505 -0.102101 -0.063478 0.013302 0.034510 0.109751 0.251663 0.153716 -0.013730 -0.184364 0.145906 -0.012346 0.259317 0.047570 -0.089276 -0.111892 -0.006236 0.099458 0.00000 -1.13451331e+00 -3.58572995e-01 9.22947424e-05 3.24248158e+02 -1.34659312e+01 1.99445657e+02 -2.03239495e-02 3.88716213e-03 6.70017180e+01 -3.6886 -0.0008 -0.0003 0.0011 4.6648 8.2318 45.6959 57.5136 76.2676 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.6242 57.5072 76.2672 102.7685 134.5454 183.7189 216.8143 238.2123 252.7945 310.7460 324.0270 369.8696 426.3083 469.1066 470.2519 489.7417 538.3932 543.0792 563.7870 574.0516 587.3198 629.9549 638.7928 659.5928 666.2582 700.1484 716.5072 736.4257 740.3545 788.6123 814.0233 832.0366 856.1243 869.3943 875.3585 892.2461 923.0100 947.9656 975.6152 985.4207 1001.9626 1040.6702 1046.1192 1060.4888 1089.9973 1107.4515 1147.3504 1168.1614 1185.3144 1202.9454 1232.2308 1252.9154 1273.9570 1300.1319 1334.2330 1368.1459 1381.9032 1388.6549 1426.5082 1438.9963 1490.8520 1513.0006 1524.2347 1568.6538 1602.3804 1629.8463 1651.9068 3128.4638 3152.9136 3176.6760 3226.7626 3246.7285 3270.8153 3531.9477 3695.8921 4.9301 6.0935 5.4771 5.0779 6.2610 8.0661 6.4929 6.7002 4.0295 6.7316 5.2621 6.6033 6.2223 7.9693 4.2468 8.6104 1.4502 1.6773 1.3390 9.8379 3.0352 5.8468 6.2374 6.6889 8.6004 8.0783 8.9168 1.3360 6.4262 2.3889 2.0752 1.3339 4.7095 6.6958 5.7792 1.3809 7.0453 1.4016 6.8330 1.3784 1.7726 2.5488 2.6002 3.4241 2.0672 2.3204 2.2698 2.6215 2.8459 1.8613 2.9703 4.8893 6.6452 6.5725 2.8109 2.7409 2.5590 5.0677 5.4076 2.9678 4.7486 5.1684 4.8110 1.5908 7.4420 6.9291 5.4851 1.0899 1.0904 1.0999 1.0916 1.0996 1.1084 1.0454 1.1053 0.0060 0.0119 0.0188 0.0316 0.0668 0.1604 0.1798 0.2240 0.1517 0.3830 0.3255 0.5322 0.6663 1.0333 0.5533 1.2168 0.2477 0.2915 0.2508 1.9101 0.6169 1.3671 1.4996 1.7146 2.2493 2.3332 2.6971 0.4269 2.0753 0.8753 0.8102 0.5441 2.0338 2.9819 2.6091 0.6477 3.5364 0.7421 3.8319 0.7886 1.0485 1.6263 1.6765 2.2689 1.4471 1.6768 1.7605 2.1077 2.3558 1.5869 2.6573 4.5221 6.3543 6.5457 2.9482 3.0228 2.8792 5.7577 6.4834 3.6208 6.2184 6.9708 6.5855 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