Gaussian 09 GINC-KIMIK2080 CBGUSER 000026592 EM64L-G09RevD.01 28-Apr-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 230.1579999999999 0 1 AuxInfo=1/0/N:17,18,13,16,15,11,12,14,7,6,10,9,8,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;;s4s6s7;s3s6;s3s7;s6;s9;s7;s5s12;s11s14;s10;s13;s16s17;s11;s12;s13;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27065.inp" -scrdir="/scratch/" chk=000026592.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026592 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 6 6 6 7 7 7 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 5 5 9 10 8 26 27 14 8 9 11 8 10 13 12 16 15 19 14 20 17 21 15 22 18 23 18 24 25 1.2548 1.2548 1.3471 1.347 1.4214 1.0082 1.0082 1.4199 1.3986 1.4051 1.4057 1.3985 1.4051 1.4058 1.3924 1.3924 1.3917 1.0848 1.397 1.0894 1.3916 1.0847 1.3891 1.0867 1.3972 1.0885 1.389 1.0856 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 26 1 1 2 8 8 9 8 8 10 4 4 6 3 3 6 3 3 7 6 6 15 9 9 14 7 7 17 5 5 12 11 11 14 10 10 18 13 13 18 16 16 17 3 4 4 4 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 26 27 27 2 14 14 9 11 11 10 13 13 6 7 7 6 12 12 7 16 16 15 19 19 14 20 20 17 21 21 12 15 15 14 22 22 18 23 23 18 24 24 17 25 25 120.0881 121.7275 121.7212 116.5513 122.0272 118.9863 118.9865 117.7781 121.7761 120.4458 117.7728 121.7798 120.4475 119.7121 119.7189 120.5689 121.89 120.0622 118.0478 121.9021 120.0496 118.0483 120.3823 123.2741 116.3436 121.6579 117.6702 120.6719 120.3808 123.3055 116.3138 119.9929 120.043 119.9641 119.502 118.2507 122.2473 121.6508 119.777 118.5721 119.5106 120.2745 120.2149 119.962 119.9319 120.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 26 26 27 27 1 1 2 2 9 9 11 11 8 8 11 11 8 8 9 9 10 10 13 13 8 8 13 13 8 8 10 10 3 3 6 6 3 3 7 7 6 6 19 19 9 9 20 20 7 7 21 21 5 5 12 12 10 10 23 23 13 13 24 24 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 9 9 10 10 8 8 8 8 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 6 12 7 16 6 7 6 7 12 15 12 15 4 7 4 7 3 12 3 12 15 19 15 19 4 6 4 6 3 16 3 16 17 21 17 21 14 20 14 20 18 23 18 23 14 22 14 22 5 15 5 15 18 24 18 24 11 22 11 22 17 25 17 25 16 25 16 25 -0.005 -179.9951 -0.0002 -179.9951 -0.0392 179.9469 -179.9422 0.0439 179.9891 0.0172 -0.0489 179.9792 179.9859 0.0 -0.019 179.9951 0.0051 179.9953 -179.9901 0.0002 -179.9998 0.0037 -0.0048 179.9987 -179.9907 -0.0048 0.0189 -179.9952 0.005 180.0 179.9956 -0.0095 179.9997 0.0022 0.0096 -179.9879 179.9951 0.001 0.0046 -179.9894 179.9951 -0.0049 0.0 180.0 0.0047 179.9989 -179.9986 -0.0043 -179.9767 -0.0048 0.0172 179.9891 0.0 -179.9972 179.9977 0.0004 179.9719 -0.0221 0.0 -179.994 0.0095 180.0 -179.9905 0.0 -0.0094 -179.9999 179.9878 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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= 8001 NPrTT= 42021 LenC2= 7110 LenP2D= 24132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01408 0.01408 0.01428 0.01891 0.01957 0.02060 0.02063 0.02070 0.02074 0.02103 0.02104 0.02126 0.02134 0.02153 0.02155 0.02159 0.02165 0.02183 0.02196 0.02200 0.02216 0.02218 0.02297 0.09667 0.11846 0.15853 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.16113 0.21703 0.21994 0.22577 0.22606 0.24148 0.24626 0.24665 0.24970 0.25000 0.25001 0.25010 0.25287 0.25881 0.33522 0.34891 0.34990 0.35201 0.35295 0.35341 0.35430 0.35771 0.38350 0.39175 0.41834 0.41942 0.43527 0.44033 0.44806 0.45441 0.45624 0.45746 0.45962 0.46270 0.46451 0.46954 0.47014 0.47473 0.48207 0.53507 0.54871 0.76449 0.81385 RFO step: Lambda=-1.14704541D-06. 1 2 0.00034092 0.00000019 0.00000314 0.00000313 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 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 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 2.44485 2.43900 2.58922 2.59261 2.60983 1.91811 1.91816 2.80276 2.71826 2.75439 2.71594 2.72195 2.75393 2.71289 2.71342 2.71950 2.62603 2.07174 2.62669 2.06427 2.63503 2.07309 2.70623 2.06354 2.62930 2.06751 2.71079 2.06944 2.06957 2.04259 2.11790 2.11546 2.04982 2.16257 2.05191 2.06870 2.05867 2.15354 2.07098 2.06304 2.15109 2.06905 2.10773 2.10714 2.06831 2.16992 2.03920 2.07407 2.16384 2.04652 2.07282 2.12649 2.10734 2.04935 2.09117 2.07187 2.12014 2.11479 2.10949 2.05891 2.07917 2.06814 2.13588 2.06778 2.13476 2.08065 2.11386 2.03796 2.13136 2.09924 2.09455 2.08940 2.09661 2.09899 2.08758 0.00002 -3.14158 -0.00002 3.14157 -0.00005 3.14156 -3.14156 0.00005 -3.14082 0.00075 -0.00090 3.14067 3.14155 -0.00006 -0.00004 3.14153 0.00002 -3.14157 -3.14157 0.00003 3.14157 -0.00004 -0.00002 3.14156 -3.14154 0.00007 0.00005 -3.14153 -0.00003 3.14157 3.14157 -0.00002 -3.14157 0.00005 0.00002 -3.14155 3.14157 0.00000 -0.00003 3.14159 -3.14158 0.00001 0.00001 -3.14159 0.00001 3.14158 -3.14156 0.00001 3.14159 0.00002 -0.00003 3.14159 0.00000 -3.14159 3.14156 -0.00002 -3.14158 0.00004 -0.00001 -3.14158 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14157 -0.00001 -0.00006 -0.00016 0.00007 0.00017 -0.00029 0.00003 0.00005 0.00030 0.00013 0.00002 0.00018 0.00009 -0.00002 0.00018 0.00017 0.00017 -0.00004 0.00002 -0.00008 0.00003 -0.00003 0.00004 0.00012 0.00005 -0.00003 0.00000 0.00022 0.00005 0.00004 -0.00009 0.00001 -0.00003 0.00002 0.00018 -0.00010 -0.00009 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00006 -0.00003 -0.00003 0.00007 -0.00010 0.00003 0.00005 -0.00011 0.00006 -0.00002 0.00000 0.00002 -0.00006 0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00003 -0.00005 0.00008 0.00000 0.00003 -0.00003 -0.00004 -0.00002 0.00006 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00008 0.00008 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00018 0.00023 0.00021 0.00021 -0.00003 -0.00001 0.00042 0.00021 0.00001 0.00013 0.00016 -0.00007 0.00009 0.00026 0.00028 -0.00022 0.00006 -0.00025 -0.00003 -0.00018 0.00004 0.00013 -0.00003 -0.00021 0.00002 0.00013 -0.00001 0.00000 -0.00029 0.00008 0.00011 -0.00019 0.00019 -0.00007 -0.00018 0.00013 -0.00006 -0.00008 0.00017 -0.00001 -0.00016 0.00023 0.00005 -0.00029 0.00013 -0.00012 -0.00001 0.00014 -0.00012 -0.00002 0.00025 -0.00041 0.00016 -0.00020 0.00001 0.00019 0.00021 -0.00038 0.00018 -0.00009 -0.00031 0.00041 -0.00036 0.00076 -0.00040 0.00009 -0.00060 0.00051 -0.00005 0.00016 -0.00011 -0.00007 0.00026 -0.00019 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00077 -0.00076 0.00076 0.00077 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00038 0.00001 0.00021 -0.00088 0.00009 0.00011 0.00063 0.00005 -0.00013 0.00035 0.00001 -0.00024 0.00037 0.00022 0.00021 0.00000 0.00001 -0.00009 0.00007 -0.00002 0.00008 0.00020 0.00013 0.00000 0.00000 0.00044 0.00013 0.00009 -0.00026 0.00002 -0.00026 0.00024 0.00047 -0.00030 -0.00017 -0.00011 0.00001 0.00010 -0.00003 0.00000 0.00003 0.00008 -0.00011 0.00004 0.00022 -0.00035 0.00013 0.00015 -0.00044 0.00030 -0.00026 0.00008 0.00017 -0.00020 -0.00001 0.00022 -0.00026 0.00013 0.00013 -0.00006 -0.00006 0.00012 0.00012 -0.00007 -0.00005 -0.00025 0.00007 0.00017 0.00019 -0.00002 -0.00017 -0.00002 0.00011 -0.00009 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00008 -0.00006 0.00011 0.00013 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00019 0.00024 0.00042 -0.00067 0.00006 0.00010 0.00105 0.00025 -0.00013 0.00048 0.00017 -0.00031 0.00046 0.00048 0.00049 -0.00022 0.00007 -0.00034 0.00004 -0.00020 0.00012 0.00033 0.00010 -0.00021 0.00002 0.00056 0.00011 0.00009 -0.00055 0.00010 -0.00015 0.00004 0.00068 -0.00034 -0.00033 0.00003 -0.00005 0.00002 0.00014 -0.00001 -0.00013 0.00031 -0.00006 -0.00025 0.00035 -0.00047 0.00012 0.00028 -0.00056 0.00028 0.00000 -0.00033 0.00033 -0.00041 0.00000 0.00041 -0.00005 -0.00026 0.00031 -0.00015 -0.00037 0.00053 -0.00025 0.00069 -0.00044 -0.00015 -0.00053 0.00068 0.00014 0.00014 -0.00028 -0.00008 0.00037 -0.00028 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00004 -0.00085 -0.00082 0.00087 0.00090 0.00000 0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 2.44484 2.43880 2.58946 2.59303 2.60916 1.91817 1.91825 2.80381 2.71851 2.75426 2.71641 2.72212 2.75362 2.71335 2.71391 2.71999 2.62582 2.07182 2.62635 2.06431 2.63483 2.07321 2.70656 2.06364 2.62909 2.06753 2.71135 2.06955 2.06966 2.04204 2.11800 2.11531 2.04987 2.16325 2.05157 2.06836 2.05869 2.15350 2.07099 2.06318 2.15108 2.06892 2.10804 2.10708 2.06806 2.17027 2.03874 2.07418 2.16412 2.04596 2.07310 2.12649 2.10701 2.04969 2.09077 2.07187 2.12055 2.11473 2.10923 2.05922 2.07901 2.06776 2.13641 2.06753 2.13545 2.08021 2.11371 2.03743 2.13204 2.09938 2.09468 2.08912 2.09653 2.09936 2.08730 0.00001 -3.14159 -0.00001 3.14158 -0.00002 3.14156 -3.14157 0.00002 3.14152 -0.00006 -0.00002 3.14157 3.14155 -0.00004 -0.00004 3.14156 0.00001 -3.14157 -3.14158 0.00002 3.14158 -0.00003 -0.00001 3.14157 -3.14155 0.00004 0.00004 -3.14156 -0.00001 3.14157 3.14158 -0.00002 -3.14158 0.00003 0.00001 -3.14156 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 -0.00001 3.14158 -3.14158 0.00001 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14158 -0.00001 -3.14159 0.00001 0.00001 -3.14157 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000066 0.001578 0.000341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.138102e-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 1 2 3 3 4 4 4 5 6 6 6 7 7 7 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 5 5 9 10 8 26 27 14 8 9 11 8 10 13 12 16 15 19 14 20 17 21 15 22 18 23 18 24 25 1.2938 1.2907 1.3702 1.3719 1.3811 1.015 1.015 1.4832 1.4384 1.4576 1.4372 1.4404 1.4573 1.4356 1.4359 1.4391 1.3896 1.0963 1.39 1.0924 1.3944 1.097 1.4321 1.092 1.3914 1.0941 1.4345 1.0951 1.0952 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 8 26 1 1 2 8 8 9 8 8 10 4 4 6 3 3 6 3 3 7 6 6 15 9 9 14 7 7 17 5 5 12 11 11 14 10 10 18 13 13 18 16 16 17 3 4 4 4 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 26 27 27 2 14 14 9 11 11 10 13 13 6 7 7 6 12 12 7 16 16 15 19 19 14 20 20 17 21 21 12 15 15 14 22 22 18 23 23 18 24 24 17 25 25 117.0319 121.3468 121.2069 117.4463 123.9063 117.566 118.5276 117.9528 123.3889 118.6583 118.2035 123.2485 118.548 120.764 120.7303 118.5056 124.3271 116.8377 118.8352 123.979 117.2572 118.7638 121.8391 120.7415 117.4194 119.8154 118.7094 121.4751 121.1683 120.8648 117.9668 119.1275 118.4955 122.377 118.4749 122.3126 119.2125 121.1155 116.7667 122.1178 120.2773 120.0087 119.714 120.127 120.2633 119.6096 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 9 9 26 26 27 27 1 1 2 2 9 9 11 11 8 8 11 11 8 8 9 9 10 10 13 13 8 8 13 13 8 8 10 10 3 3 6 6 3 3 7 7 6 6 19 19 9 9 20 20 7 7 21 21 5 5 12 12 10 10 23 23 13 13 24 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 9 9 10 10 8 8 8 8 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 6 12 7 16 6 7 6 7 12 15 12 15 4 7 4 7 3 12 3 12 15 19 15 19 4 6 4 6 3 16 3 16 17 21 17 21 14 20 14 20 18 23 18 23 14 22 14 22 5 15 5 15 18 24 18 24 11 22 11 22 17 25 17 25 16 25 16 0.0013 -179.9991 -0.001 179.9988 -0.0031 179.998 -179.998 0.0031 180.0445 0.0431 -0.0514 179.9472 179.9975 -0.0036 -0.0025 179.9964 0.001 -179.9986 -179.9989 0.0015 179.9988 -0.0021 -0.0012 179.9979 -179.9973 0.0038 0.0027 -179.9963 -0.0015 179.9986 179.9985 -0.0013 -179.9987 0.0028 0.0012 -179.9973 179.999 0.0001 -0.0014 179.9997 -179.9995 0.0004 0.0004 -179.9997 0.0008 179.9995 -179.9983 0.0004 -180.0004 0.0011 -0.0016 179.9999 -0.0002 -179.9997 179.9984 -0.0011 -179.9993 0.002 -0.0007 -179.9995 0.0007 180.0001 -179.9992 0.0003 -0.0008 179.9997 179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 0 230.1579999999999 AuxInfo=1/0/N:17,18,13,16,15,11,12,14,7,6,10,9,8,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;;s4s6s7;s3s6;s3s7;s6;s9;s7;s5s12;s11s14;s10;s13;s16s17;s11;s12;s13;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195210 0.000000 5.926840 4.943227 0.000000 6.958243 7.306929 4.191589 0.000000 1.254767 1.254807 4.812402 6.450350 0.000000 4.944854 4.931553 2.406013 2.438670 4.206623 0.000000 7.289761 6.885696 2.406017 2.438722 6.408710 2.429288 0.000000 6.322461 6.295626 2.770165 1.421424 5.604827 1.398577 1.398540 0.000000 4.740446 4.120972 1.347067 3.707502 3.726115 1.405134 2.764975 2.400451 0.000000 7.073683 6.258643 1.346984 3.707413 6.028610 2.764807 1.405061 2.400289 2.334150 0.000000 4.116112 4.707904 3.681404 2.843625 3.703213 1.405722 3.725472 2.450036 2.439722 4.169952 0.000000 3.571762 2.728668 2.373274 4.837030 2.439463 2.398540 4.157306 3.665432 1.392372 3.607922 2.772201 0.000000 8.649228 8.291124 3.681434 2.843844 7.801521 3.725569 1.405787 2.450105 4.170184 2.439735 4.899937 5.562552 0.000000 2.305956 2.305992 3.658967 5.058644 1.419926 2.786751 5.026839 4.185081 2.435587 4.769633 2.402193 1.396993 6.408983 0.000000 2.725465 3.564795 4.168494 4.235281 2.433273 2.427307 4.856357 3.716195 2.821636 4.996055 1.391706 2.412403 6.133782 1.389110 0.000000 8.295013 7.249906 2.373114 4.837084 7.184720 4.157209 2.398544 3.665370 3.607907 1.392443 5.562391 4.746159 2.772241 6.012254 6.354945 0.000000 9.666222 9.051910 4.168391 4.235403 8.717785 4.856310 2.427262 3.716136 4.996136 2.821619 6.133650 6.354982 1.391611 7.375806 7.282901 2.412429 0.000000 9.508249 8.591186 3.658996 5.058722 8.446730 5.026852 2.786759 4.185053 4.769799 2.435755 6.408912 6.012431 2.402078 7.205062 7.375894 1.397211 1.388952 0.000000 4.725852 5.639455 4.594762 2.565747 4.542291 2.196805 4.143293 2.751849 3.441929 4.868639 1.084752 3.855754 5.105814 3.360975 2.110299 6.243200 6.438251 6.920861 0.000000 3.926431 2.436292 2.580896 5.792266 2.678563 3.377839 4.767204 4.527085 2.129356 3.925220 3.861502 1.089364 6.143028 2.165858 3.403719 4.826480 6.746130 6.185041 4.945114 0.000000 9.074096 8.950049 4.595033 2.566652 8.338184 4.143917 2.197118 2.752455 4.869270 3.442046 5.106413 6.243765 1.084676 6.921454 6.438952 3.855695 2.109819 3.360532 5.080838 6.937177 0.000000 2.461414 3.944855 5.254852 4.850970 2.697693 3.399597 5.813100 4.580280 3.907859 6.052669 2.132914 3.412487 7.028382 2.172857 1.086659 7.421966 8.236494 8.406433 2.387464 4.324185 7.225478 0.000000 8.431295 7.126139 2.616879 5.808502 7.250460 4.796898 3.391261 4.547732 3.960813 2.151543 6.174025 4.865427 3.860504 6.223183 6.781494 1.088489 3.388537 2.142835 6.964805 4.698090 4.943511 7.866825 0.000000 10.695307 10.131048 5.253995 4.879509 9.772858 5.828259 3.412604 4.599825 6.059357 3.907256 7.047236 7.427152 2.153716 8.416220 8.252359 3.398502 1.085638 2.150693 7.248502 7.831661 2.419998 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179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.79013 -18.78808 -14.21017 -14.04143 -13.99065 -9.98488 -9.97113 -9.95464 -9.94932 -9.93502 -9.93402 -9.93114 -9.93079 -9.93012 -9.92776 -9.92284 -9.92119 -9.91367 -1.14011 -0.96925 -0.90099 -0.86577 -0.82700 -0.79703 -0.76145 -0.73069 -0.71782 -0.68599 -0.67085 -0.61642 -0.58487 -0.57566 -0.56488 -0.53503 -0.51191 -0.50028 -0.48686 -0.48635 -0.46515 -0.45458 -0.44582 -0.42983 -0.42683 -0.41279 -0.41168 -0.40578 -0.39714 -0.37065 -0.35745 -0.34858 -0.33751 -0.33258 -0.32912 -0.30938 -0.26555 -0.25926 -0.25603 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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 H 1S|2S|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 1.13267 0.85889 0.98527 0.91869 1.09986 1.18038 1.04148 0.29129 0.32971 0.36405 1.13267 0.85889 0.98560 0.91982 1.37207 0.90682 1.04215 0.43976 0.17837 0.36093 1.15960 0.83038 0.87490 0.75250 0.93554 1.16378 0.87123 -0.15772 0.28933 0.28056 1.15903 0.83140 0.81066 0.76926 0.99317 0.94983 1.20659 0.23462 0.19957 0.54889 1.15952 0.83050 0.89750 0.58311 1.02050 0.97027 0.98248 0.15637 0.06667 0.30602 1.17416 0.81373 0.75305 0.39261 0.92790 0.94072 0.82212 -0.14126 -0.20304 0.22055 1.17416 0.81374 0.75334 0.38364 0.93141 0.93635 0.82258 -0.16806 -0.13486 0.21945 1.17437 0.81372 0.76566 0.34071 0.97381 0.83440 0.76898 -0.13035 -0.01652 0.18443 1.17425 0.81372 0.76839 0.31964 0.93200 0.91606 0.79668 -0.04889 0.13635 0.21308 1.17427 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-51.5889 0.0047 -35.7135 -28.3528 -0.0092 20.4669 7.6881 -0.0324 -0.0096 -5914.5416 -1005.2760 -109.7653 -138.0501 -0.1206 -17.1087 0.1235 0.0015 -0.0049 -1045.0620 -950.4645 -244.6388 0.0424 0.0566 10.3209 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 0 230.1579999999999 AuxInfo=1/0/N:17,18,13,16,15,11,12,14,7,6,10,9,8,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;;s4s6s7;s3s6;s3s7;s6;s9;s7;s5s12;s11s14;s10;s13;s16s17;s11;s12;s13;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280917 0.000000 6.003423 4.995359 0.000000 7.089078 7.469136 4.288866 0.000000 1.293761 1.290661 4.867546 6.593957 0.000000 5.036332 5.067279 2.500836 2.451272 4.313924 0.000000 7.413661 7.022201 2.498170 2.452571 6.532124 2.474162 0.000000 6.453571 6.467789 2.907803 1.381064 5.751668 1.438441 1.440394 0.000000 4.821624 4.213042 1.370156 3.757643 3.800553 1.457558 2.809169 2.481762 0.000000 7.158187 6.332798 1.371948 3.760897 6.099221 2.815689 1.457315 2.486483 2.338427 0.000000 4.156225 4.809468 3.774679 2.935815 3.772015 1.437213 3.819389 2.531816 2.489849 4.248840 0.000000 3.630956 2.777295 2.390710 4.940818 2.477654 2.490983 4.245023 3.790783 1.435882 3.639546 2.839340 0.000000 8.819090 8.453143 3.771325 2.933244 7.963160 3.816517 1.435601 2.530444 4.240879 2.486835 5.057674 5.675976 0.000000 2.376877 2.386208 3.665530 5.140781 1.483157 2.830850 5.086423 4.268511 2.445103 4.782725 2.424781 1.389986 6.510173 0.000000 2.767355 3.669899 4.239227 4.324983 2.505449 2.470601 4.943387 3.800624 2.871008 5.058465 1.389638 2.472803 6.276568 1.432077 0.000000 8.399895 7.318754 2.400354 4.944062 7.266099 4.254783 2.492615 3.797037 3.645716 1.439097 5.687322 4.790571 2.835875 6.047625 6.454391 0.000000 9.806105 9.169954 4.225080 4.326852 8.842582 4.937794 2.465233 3.799196 5.043171 2.855048 6.274919 6.433652 1.394398 7.444672 7.404055 2.448919 0.000000 9.618138 8.662505 3.684582 5.170945 8.533606 5.116141 2.860667 4.300296 4.802410 2.465023 6.542139 6.058643 2.453384 7.244783 7.481109 1.391364 1.434488 0.000000 4.784401 5.762253 4.694460 2.653011 4.633706 2.208694 4.226574 2.801193 3.493691 4.949488 1.096319 3.935170 5.265141 3.409414 2.129821 6.376000 6.586816 7.066119 0.000000 3.989118 2.466219 2.592722 5.897159 2.706852 3.477000 4.860783 4.660638 2.182185 3.960291 3.931703 1.092363 6.249273 2.170457 3.467260 4.859910 6.815339 6.216465 5.027500 0.000000 9.253444 9.127772 4.692436 2.650321 8.513104 4.224091 2.209145 2.800491 4.942840 3.492642 5.265641 6.366853 1.097031 7.033983 6.586638 3.932255 2.140691 3.435419 5.243843 7.053239 0.000000 2.414687 3.978799 5.329460 5.011670 2.695487 3.472360 5.939104 4.706229 3.962272 6.136750 2.178484 3.444510 7.224088 2.183962 1.091981 7.540357 8.404278 8.543706 2.478708 4.347780 7.438799 0.000000 8.451596 7.100627 2.571640 5.886447 7.241914 4.845495 3.466296 4.648809 3.937463 2.164757 6.234166 4.827795 3.929471 6.178154 6.808471 1.094079 3.456858 2.179808 7.038405 4.648304 5.026094 7.899591 0.000000 10.852853 10.261708 5.319762 4.988596 9.913847 5.922188 3.456537 4.688291 6.118931 3.950109 7.208209 7.518972 2.161251 8.501821 8.392561 3.435266 1.095102 2.194154 7.420189 7.910394 2.456643 9.364886 4.360396 0.000000 10.554253 9.456800 4.560656 6.242319 9.427308 6.182906 3.955744 5.395465 5.769533 3.458814 7.614592 6.951303 3.438739 8.193831 8.512455 2.161293 2.193077 1.095170 8.158362 6.991624 4.325503 9.584620 2.525057 2.518409 0.000000 6.703475 7.389443 4.894898 1.015018 6.386516 2.670501 3.380493 2.096685 4.111457 4.580732 2.614898 5.086476 3.948173 5.006980 3.958852 5.848413 5.341868 6.160851 1.985301 6.122594 3.607569 4.458603 6.738890 5.988376 7.239267 0.000000 8.103906 8.435108 4.891814 1.015046 7.591938 3.378137 2.668796 2.095312 4.574945 4.110312 3.950805 5.842672 2.609370 6.129806 5.340027 5.083794 3.960605 5.031987 3.611339 6.749216 1.979511 6.012337 6.111344 4.430933 6.045786 1.735032 0.000000 1.0917695 0.2282553 0.1887860 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= 190 190 190 190 190 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 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= 8001 NPrTT= 42021 LenC2= 7078 LenP2D= 23904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.70D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -813.995126505792 -814.014926506162 -0.019800000370 -812.028684686272 1.986241819890 -814.156927440649 -2.128242754377 -814.149964026474 0.006963414175 -814.257464999484 -0.107500973010 -814.311610244425 -0.054145244941 -814.354322723264 -0.042712478839 -814.363043518971 -0.008720795707 -814.366624361417 -0.003580842446 -814.366780972576 -0.000156611159 -814.366789564451 -0.000008591875 -814.366745526666 0.000044037786 -814.366744034987 0.000001491679 -814.366745753321 -0.000001718334 -814.366745820169 -0.000000066847 -814.366745885799 -0.000000065630 -814.366745907183 -0.000000021384 -814.366745908888 -0.000000001705 -814.366745908920 -0.000000000032 -814.366745908958 -0.000000000037 -814.366745909 21 8.119740230512e+02 -4.302772669104e+03 1.474645976306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.89826756e+00 -2.25724792e+00 -9.17616461e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.034667689 -0.040057617 0.000043198 0.001862994 0.051457662 0.000015127 0.010150322 0.038802288 -0.000008346 0.005654779 0.027770876 0.000003596 0.000531547 0.005314857 -0.000091776 -0.000739294 -0.027261803 0.000014133 -0.011475501 -0.023864469 0.000022443 -0.012111276 -0.064100441 -0.000040616 -0.013184716 0.005294582 0.000010236 0.016868790 0.004350000 -0.000005623 0.023649237 -0.000976768 -0.000021265 0.031050769 0.022559260 -0.000004333 -0.022969647 0.000185791 -0.000004849 -0.035554758 0.015602937 0.000043543 -0.006206253 -0.040032118 0.000006533 -0.031300448 0.029920661 -0.000003046 -0.005797691 -0.028012757 0.000000029 0.012595018 0.029165557 0.000009185 -0.002762157 -0.005790709 0.000006126 0.002005272 0.002392871 -0.000001050 0.001208541 -0.007698968 0.000004223 0.006751388 0.001759666 0.000000185 0.005320049 0.002818239 -0.000002575 -0.005933861 -0.002761381 -0.000001483 -0.003791770 0.004942652 -0.000001601 0.005292347 -0.002081231 0.000003428 -0.005781370 0.000300365 0.000004578 0.064100441 0.017163094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -814.392042903204 -814.393321142207 -0.001278239003 -814.393184974250 0.000136167957 -814.393335737158 -0.000150762908 -814.393350451670 -0.000014714512 -814.393356559238 -0.000006107568 -814.393338325271 0.000018233967 -814.393337603573 0.000000721698 -814.393338575309 -0.000000971736 -814.393338609511 -0.000000034202 -814.393338629503 -0.000000019992 -814.393338640414 -0.000000010911 -814.393338640845 -0.000000000431 -814.393338640882 -0.000000000037 -814.393338640866 0.000000000016 -814.393338641 15 8.105988876228e+02 -4.256411112607e+03 1.452407800782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 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 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 -18.795970 -18.795531 -14.206345 -14.050686 -13.998671 -9.993421 -9.975305 -9.962374 -9.956530 -9.944404 -9.941192 -9.940523 -9.934755 -9.934244 -9.933174 -9.928043 -9.925491 -9.918294 -1.104546 -0.949038 -0.892794 -0.869469 -0.810517 -0.783583 -0.747950 -0.717878 -0.708306 -0.681174 -0.656730 -0.609994 -0.581476 -0.569691 -0.557983 -0.533571 -0.513557 -0.496322 -0.486860 -0.464047 -0.457372 -0.449537 -0.442955 -0.425762 -0.423928 -0.412107 -0.399929 -0.397723 -0.396477 -0.373045 -0.347707 -0.347703 -0.339952 -0.331125 -0.326678 -0.303639 -0.265139 -0.258895 -0.252776 -0.250368 -0.246169 -0.233797 -0.215483 -0.194013 -0.137938 -0.104621 -0.061741 -0.051492 -0.018576 0.005291 0.014714 0.049287 0.067527 0.077690 0.095806 0.110591 0.120507 0.130041 0.131052 0.138764 0.142664 0.155223 0.160649 0.164003 0.177803 0.187704 0.193257 0.203358 0.213593 0.223103 0.231756 0.236122 0.236425 0.247563 0.262228 0.265750 0.274438 0.281605 0.287048 0.305768 0.305858 0.309791 0.313985 0.317557 0.329406 0.336444 0.347274 0.348066 0.353221 0.354966 0.359730 0.364377 0.376783 0.380734 0.385055 0.398086 0.405628 0.406614 0.410255 0.426506 0.431203 0.442499 0.452040 0.475725 0.477494 0.480798 0.485750 0.495864 0.508386 0.532989 0.542866 0.556995 0.561721 0.563875 0.578753 0.586558 0.593797 0.607882 0.622455 0.651947 0.655639 0.667264 0.680337 0.693840 0.704819 0.713098 0.741409 0.749334 0.768293 0.784820 0.799932 0.840542 0.861291 0.880654 0.902293 0.920927 0.930606 0.945498 0.947306 0.973640 0.984694 1.005127 1.015784 1.047244 1.077679 1.099790 1.111515 1.113128 1.137795 1.184161 1.192665 1.232907 1.244441 1.299386 1.334265 1.383083 1.391984 1.429462 1.463791 1.520972 1.552528 1.758051 22.227090 22.428292 22.492399 22.549277 22.551159 22.582044 22.613043 22.665355 22.669608 22.708667 22.731563 22.759541 22.770407 31.348478 31.456118 31.576930 41.453517 41.562117 29.116833 29.116800 22.046824 22.046234 22.045196 15.955369 15.954209 15.953264 15.953574 15.952684 15.952844 15.954385 15.952452 15.954020 15.954567 15.955620 15.955641 15.953952 2.495980 2.819610 1.784141 1.886207 1.603767 1.609333 1.804571 1.689052 1.689296 1.700554 1.855891 1.670221 1.794171 1.522813 1.507585 1.340856 1.892963 1.353773 1.973120 1.702783 1.569601 1.885414 1.525400 2.048340 1.456761 1.280748 1.010133 1.360002 1.572224 1.491620 1.441353 1.067949 1.253587 1.475587 1.506019 1.185382 2.226043 1.532712 2.384801 1.278065 1.261298 2.584814 1.919375 1.511060 2.295108 1.715164 1.583097 1.582296 1.702818 1.768830 1.424429 1.447739 2.673042 1.843715 1.274950 1.657166 1.189596 2.040404 1.270767 1.716224 1.641358 1.646217 1.476095 2.012575 2.259332 1.569675 2.045341 1.249929 1.287883 1.542026 1.748293 1.279148 1.494479 1.628527 1.289697 1.933000 1.947665 1.396143 1.399358 1.348232 2.025821 1.984428 1.651730 1.352387 1.954085 1.581500 1.466375 1.740398 1.534192 1.575912 2.361364 1.922302 1.519601 1.901182 2.137137 2.377474 2.485795 1.532174 2.102529 2.025704 2.526622 1.523951 1.551843 2.128123 1.666044 2.185194 2.707557 2.545547 1.977357 2.606929 1.538282 2.337459 1.920988 2.604629 2.354438 2.028240 2.727847 2.984640 2.535010 2.934025 2.584681 2.749951 2.634614 2.245974 2.037891 2.783327 2.287158 2.337824 2.156096 2.358102 2.332455 2.288640 2.504472 2.685879 2.816130 2.950283 2.857584 2.908323 2.699463 2.803144 2.806749 2.780240 2.845152 2.848396 2.845615 2.826795 2.970455 2.849600 2.610414 2.966351 2.907432 2.755579 2.704270 2.898518 2.869098 3.929606 3.469254 2.954719 2.929727 4.205920 4.840942 5.355710 57.413789 57.407057 57.411584 57.401333 57.398979 57.415929 57.408235 57.400224 57.403026 57.401771 57.397080 57.383743 57.379067 80.066726 80.071451 80.066895 105.851705 105.838224 8.105988876228D+02 PT1628.200S 2017-04-28T18:22:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N C C C C C C C C C C C C C H H H H H H H H H -0.202290 -0.197079 -0.000083 -0.703029 0.027062 0.299462 0.268252 0.290773 -0.021270 -0.084348 -0.337005 -0.496134 -0.355244 0.416777 -0.485553 -0.318217 -0.288163 -0.229360 0.202760 0.322056 0.197680 0.289625 0.272775 0.240388 0.243068 0.323555 0.323543 0.00000 -9.99342 -9.97530 -9.96237 -9.95653 -9.94440 -9.94119 -9.94052 -9.93476 -9.93424 -9.93317 -9.92804 -9.92549 -9.91829 -1.10455 -0.94904 -0.89279 -0.86947 -0.81052 -0.78358 -0.74795 -0.71788 -0.70831 -0.68117 -0.65673 -0.60999 -0.58148 -0.56969 -0.55798 -0.53357 -0.51356 -0.49632 -0.48686 -0.46405 -0.45737 -0.44954 -0.44296 -0.42576 -0.42393 -0.41211 -0.39993 -0.39772 -0.39648 -0.37305 -0.34771 -0.34770 -0.33995 -0.33112 -0.32668 -0.30364 -0.26514 -0.25890 -0.25278 -0.25037 -0.24617 -0.23380 -0.21548 -0.19401 -0.13794 -0.10462 -0.06174 -0.05149 -0.01858 0.00529 0.01471 0.04929 0.06753 0.07769 0.09581 0.11059 0.12051 0.13004 0.13105 0.13876 0.14266 0.15522 0.16065 0.16400 0.17780 0.18770 0.19326 0.20336 0.21359 0.22310 0.23176 0.23612 0.23643 0.24756 0.26223 0.26575 0.27444 0.28161 0.28705 0.30577 0.30586 0.30979 0.31399 0.31756 0.32941 0.33644 0.34727 0.34807 0.35322 0.35497 0.35973 0.36438 0.37678 0.38073 0.38505 0.39809 0.40563 0.40661 0.41026 0.42651 0.43120 0.44250 0.45204 0.47572 0.47749 0.48080 0.48575 0.49586 0.50839 0.53299 0.54287 0.55700 0.56172 0.56388 0.57875 0.58656 0.59380 0.60788 0.62245 0.65195 0.65564 0.66726 0.68034 0.69384 0.70482 0.71310 0.74141 0.74933 0.76829 0.78482 0.79993 0.84054 0.86129 0.88065 0.90229 0.92093 0.93061 0.94550 0.94731 0.97364 0.98469 1.00513 1.01578 1.04724 1.07768 1.09979 1.11151 1.11313 1.13780 1.18416 1.19266 1.23291 1.24444 1.29939 1.33427 1.38308 1.39198 1.42946 1.46379 1.52097 1.55253 1.75805 22.22709 22.42829 22.49240 22.54928 22.55116 22.58204 22.61304 22.66536 22.66961 22.70867 22.73156 22.75954 22.77041 31.34848 31.45612 31.57693 41.45352 41.56212 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 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 -18.79597 -18.79553 -14.20635 -14.05069 -13.99867 -9.99342 -9.97530 -9.96237 -9.95653 -9.94440 -9.94119 -9.94052 -9.93476 -9.93424 -9.93317 -9.92804 -9.92549 -9.91829 -1.10455 -0.94904 -0.89279 -0.86947 -0.81052 -0.78358 -0.74795 -0.71788 -0.70831 -0.68117 -0.65673 -0.60999 -0.58148 -0.56969 -0.55798 -0.53357 -0.51356 -0.49632 -0.48686 -0.46405 -0.45737 -0.44954 -0.44296 -0.42576 -0.42393 -0.41211 -0.39993 -0.39772 -0.39648 -0.37305 -0.34771 -0.34770 -0.33995 -0.33112 -0.32668 -0.30364 -0.26514 -0.25890 -0.25278 -0.25037 -0.24617 -0.23380 -0.21548 -0.19401 -0.13794 -0.10462 -0.06174 -0.05149 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0.90567 0.76228 0.16183 0.11327 0.22329 1.17441 0.81399 0.75745 0.54679 0.91951 0.94540 0.74106 -0.00416 0.18812 0.22552 1.17441 0.81411 0.75370 0.55038 0.94216 0.91053 0.75129 0.14499 -0.00680 0.23901 1.17442 0.81413 0.75620 0.54813 0.93876 0.91899 0.74528 0.06023 0.03029 0.24357 0.51900 0.28243 0.50294 0.17787 0.51981 0.28790 0.50693 0.20719 0.51155 0.21696 0.51556 0.25198 0.51486 0.24822 0.49421 0.17720 0.49392 0.17739 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 O N N N C C C C C C C C C C C C C H H H H H H H H H -0.211098 -0.201938 -0.045857 -0.676991 0.021909 0.301283 0.281943 0.285429 -0.055147 -0.099372 -0.320327 -0.480844 -0.345853 0.405547 -0.440922 -0.308078 -0.273786 -0.229980 0.198567 0.319190 0.192292 0.285876 0.271494 0.232465 0.236920 0.328589 0.328686 0.00000 -2.91134378e+00 -2.35880247e+00 4.75652704e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3999 -5.9955 0.0012 9.5239 -115.9382 -87.3869 -107.4982 -3.3499 0.0103 0.0045 -12.3304 16.2209 -3.8904 -3.3499 0.0103 0.0045 -248.5835 -55.9280 0.0137 -39.1696 -31.5802 0.0492 20.6489 7.6050 -0.0001 0.0037 -6080.1262 -1050.7809 -112.3440 -159.9466 0.2852 -21.5164 0.0200 0.0353 -0.0278 -1077.7243 -985.7217 -257.6883 0.0483 0.0409 8.2498 0 -814.3933386 6.218E-9 1.43E-4 -9.1673789,12.0598311,-2.8924522,-2.4905706,0.0076441,0.0033692 C01 [X(C13H9N3O2)] -2.9113438 -2.3588025 0.0004757 @ -0.000123840 -0.000051005 0.000074389 -0.000128575 -0.000152218 0.000076147 0.000145699 0.000271701 -0.000001327 0.000063120 0.000297192 -0.000000375 0.000534834 0.000295002 -0.000213288 -0.000029787 0.000139901 0.000000865 0.000133048 0.000134664 -0.000000521 -0.000093034 -0.000415446 0.000002367 -0.000157004 -0.000226956 -0.000006712 -0.000069018 -0.000336968 0.000001673 0.000201470 -0.000077339 -0.000003367 0.000257116 0.000109208 0.000010554 -0.000222027 -0.000008066 -0.000000266 -0.000416754 0.000004600 0.000050876 -0.000072449 -0.000129823 0.000011502 -0.000143271 0.000193237 -0.000000280 0.000063509 -0.000210239 0.000000303 0.000111124 0.000201916 -0.000000010 -0.000016710 -0.000020489 -0.000001066 -0.000008335 0.000024742 0.000000147 0.000003494 -0.000043718 -0.000000609 0.000054751 -0.000007953 -0.000001207 0.000038154 -0.000005866 -0.000000028 -0.000051395 0.000005734 -0.000000033 -0.000041333 0.000013206 0.000000063 0.000025581 -0.000015625 0.000000019 -0.000058367 0.000010609 0.000000181 230.1579999999999 AuxInfo=1/0/N:17,18,13,16,15,11,12,14,7,6,10,9,8,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;;s4s6s7;s3s6;s3s7;s6;s9;s7;s5s12;s11s14;s10;s13;s16s17;s11;s12;s13;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000026592 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:17,18,13,16,15,11,12,14,7,6,10,9,8,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;;s4s6s7;s3s6;s3s7;s6;s9;s7;s5s12;s11s14;s10;s13;s16s17;s11;s12;s13;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25179.inp" -scrdir="/scratch/" chk=000026592-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 000026592 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000532 0.000143 0.001279 0.000433 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.334446e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1179.0110699959 198 468 198 62 62 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 0 230.1579999999999 AuxInfo=1/0/N:17,18,13,16,15,11,12,14,7,6,10,9,8,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;;s4s6s7;s3s6;s3s7;s6;s9;s7;s5s12;s11s14;s10;s13;s16s17;s11;s12;s13;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280918 0.000000 6.003424 4.995359 0.000000 7.089078 7.469135 4.288866 0.000000 1.293762 1.290661 4.867546 6.593957 0.000000 5.036332 5.067279 2.500837 2.451272 4.313924 0.000000 7.413660 7.022201 2.498170 2.452570 6.532123 2.474162 0.000000 6.453571 6.467789 2.907804 1.381063 5.751668 1.438441 1.440394 0.000000 4.821625 4.213042 1.370156 3.757643 3.800553 1.457559 2.809169 2.481762 0.000000 7.158188 6.332797 1.371948 3.760897 6.099221 2.815690 1.457316 2.486484 2.338427 0.000000 4.156226 4.809468 3.774679 2.935815 3.772015 1.437212 3.819388 2.531815 2.489849 4.248840 0.000000 3.630956 2.777295 2.390709 4.940818 2.477653 2.490983 4.245023 3.790783 1.435882 3.639546 2.839341 0.000000 8.819090 8.453143 3.771325 2.933243 7.963160 3.816518 1.435602 2.530445 4.240880 2.486836 5.057674 5.675976 0.000000 2.376877 2.386208 3.665531 5.140781 1.483157 2.830850 5.086423 4.268511 2.445103 4.782725 2.424782 1.389986 6.510174 0.000000 2.767355 3.669899 4.239226 4.324983 2.505449 2.470600 4.943386 3.800623 2.871008 5.058465 1.389638 2.472803 6.276568 1.432077 0.000000 8.399896 7.318754 2.400355 4.944062 7.266100 4.254783 2.492615 3.797038 3.645716 1.439096 5.687322 4.790571 2.835875 6.047625 6.454391 0.000000 9.806105 9.169954 4.225080 4.326851 8.842582 4.937794 2.465234 3.799197 5.043172 2.855048 6.274918 6.433652 1.394398 7.444672 7.404055 2.448918 0.000000 9.618138 8.662505 3.684582 5.170944 8.533605 5.116141 2.860667 4.300296 4.802411 2.465023 6.542138 6.058643 2.453384 7.244783 7.481108 1.391364 1.434487 0.000000 4.784401 5.762252 4.694460 2.653012 4.633705 2.208693 4.226574 2.801192 3.493692 4.949489 1.096319 3.935169 5.265142 3.409414 2.129821 6.375999 6.586816 7.066119 0.000000 3.989119 2.466219 2.592721 5.897159 2.706852 3.477001 4.860782 4.660638 2.182185 3.960291 3.931704 1.092364 6.249273 2.170458 3.467260 4.859910 6.815339 6.216465 5.027500 0.000000 9.253445 9.127772 4.692436 2.650321 8.513103 4.224091 2.209145 2.800491 4.942841 3.492642 5.265641 6.366853 1.097031 7.033983 6.586638 3.932254 2.140691 3.435418 5.243843 7.053239 0.000000 2.414687 3.978800 5.329461 5.011670 2.695487 3.472359 5.939104 4.706229 3.962273 6.136751 2.178485 3.444510 7.224089 2.183962 1.091982 7.540358 8.404278 8.543706 2.478708 4.347781 7.438799 0.000000 8.451597 7.100626 2.571640 5.886447 7.241913 4.845495 3.466296 4.648809 3.937463 2.164757 6.234166 4.827795 3.929471 6.178154 6.808471 1.094080 3.456858 2.179809 7.038405 4.648304 5.026093 7.899591 0.000000 10.852854 10.261708 5.319762 4.988596 9.913847 5.922189 3.456538 4.688292 6.118932 3.950109 7.208209 7.518973 2.161251 8.501821 8.392562 3.435266 1.095102 2.194154 7.420189 7.910394 2.456643 9.364886 4.360396 0.000000 10.554254 9.456800 4.560656 6.242319 9.427308 6.182907 3.955745 5.395465 5.769533 3.458814 7.614592 6.951303 3.438739 8.193832 8.512455 2.161293 2.193077 1.095171 8.158362 6.991624 4.325503 9.584621 2.525058 2.518409 0.000000 6.703475 7.389443 4.894898 1.015019 6.386515 2.670501 3.380493 2.096684 4.111457 4.580732 2.614897 5.086476 3.948173 5.006980 3.958851 5.848412 5.341868 6.160850 1.985301 6.122594 3.607569 4.458603 6.738889 5.988377 7.239267 0.000000 8.103906 8.435107 4.891815 1.015046 7.591938 3.378137 2.668796 2.095312 4.574946 4.110312 3.950804 5.842672 2.609371 6.129806 5.340027 5.083794 3.960605 5.031987 3.611339 6.749216 1.979512 6.012337 6.111345 4.430933 6.045787 1.735032 0.000000 C13H9N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:17,18,13,16,15,11,12,14,7,6,10,9,8,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;;s4s6s7;s3s6;s3s7;s6;s9;s7;s5s12;s11s14;s10;s13;s16s17;s11;s12;s13;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0917695 0.2282553 0.1887860 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= 8001 NPrTT= 42021 LenC2= 7078 LenP2D= 23904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.70D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -814.015446540598 -814.033923779678 -0.018477239080 -811.940009270859 2.093914508820 -814.124038890831 -2.184029619972 -814.133751294247 -0.009712403416 -814.289526759944 -0.155775465697 -814.263854966616 0.025671793328 -814.358363444168 -0.094508477552 -814.388842466323 -0.030479022155 -814.392956460842 -0.004113994519 -814.393305350633 -0.000348889791 -814.393375834549 -0.000070483916 -814.393382074833 -0.000006240285 -814.393393308272 -0.000011233438 -814.393399557488 -0.000006249217 -814.393348830148 0.000050727340 -814.393348568597 0.000000261551 -814.393348725599 -0.000000157002 -814.393348823065 -0.000000097466 -814.393349104242 -0.000000281176 -814.393349107368 -0.000000003126 -814.393349107505 -0.000000000137 -814.393349107543 -0.000000000038 -814.393349107568 -0.000000000025 -814.393349107573 -0.000000000005 -814.393349108 25 8.105987991156e+02 -4.256410898709e+03 1.452407680490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022929. 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= 19701 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= 1.00D-14 1.19D-09 XBig12= 1.58D+03 2.05D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 5.70D+02 5.20D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 2.38D+00 1.42D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 2.14D-03 6.50D-03. 72 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 4.32D-07 5.51D-05. 22 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 5.22D-11 8.74D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 1.02D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 420 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.066 -16.735 192.339 0.007 -0.006 63.711 770.125 -71.244 553.948 0.017 -0.022 96.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1575S 2017-04-28T18:29:30.000+02:00 -18.79597 -18.79553 -14.20634 -14.05069 -13.99867 -9.99342 -9.97531 -9.96238 -9.95653 -9.94441 -9.94119 -9.94052 -9.93476 -9.93425 -9.93318 -9.92804 -9.92549 -9.91830 -1.10455 -0.94904 -0.89280 -0.86947 -0.81052 -0.78358 -0.74795 -0.71788 -0.70831 -0.68117 -0.65673 -0.60999 -0.58148 -0.56969 -0.55798 -0.53357 -0.51356 -0.49632 -0.48686 -0.46405 -0.45737 -0.44954 -0.44296 -0.42576 -0.42393 -0.41211 -0.39993 -0.39772 -0.39648 -0.37305 -0.34771 -0.34771 -0.33995 -0.33113 -0.32668 -0.30364 -0.26514 -0.25889 -0.25278 -0.25037 -0.24617 -0.23380 -0.21548 -0.19401 -0.13794 -0.10462 -0.06174 -0.05149 -0.01858 0.00529 0.01471 0.04928 0.06753 0.07769 0.09580 0.11058 0.12050 0.13004 0.13105 0.13876 0.14266 0.15522 0.16064 0.16400 0.17780 0.18770 0.19325 0.20335 0.21358 0.22310 0.23175 0.23609 0.23642 0.24755 0.26221 0.26575 0.27443 0.28161 0.28704 0.30575 0.30586 0.30979 0.31398 0.31756 0.32940 0.33644 0.34727 0.34806 0.35321 0.35496 0.35972 0.36436 0.37678 0.38072 0.38505 0.39809 0.40563 0.40662 0.41025 0.42650 0.43120 0.44249 0.45204 0.47573 0.47750 0.48080 0.48574 0.49586 0.50838 0.53299 0.54287 0.55699 0.56172 0.56387 0.57875 0.58656 0.59380 0.60788 0.62245 0.65194 0.65564 0.66727 0.68034 0.69384 0.70482 0.71310 0.74141 0.74934 0.76829 0.78483 0.79993 0.84055 0.86130 0.88065 0.90229 0.92092 0.93060 0.94550 0.94730 0.97364 0.98469 1.00511 1.01578 1.04724 1.07766 1.09980 1.11151 1.11313 1.13779 1.18416 1.19266 1.23291 1.24443 1.29938 1.33426 1.38308 1.39198 1.42946 1.46379 1.52097 1.55253 1.75805 22.22709 22.42829 22.49240 22.54928 22.55116 22.58204 22.61304 22.66535 22.66961 22.70866 22.73156 22.75954 22.77040 31.34848 31.45611 31.57693 41.45352 41.56212 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 O N N N C C C C C C C C C C C C C H H H H H H H H H -0.211103 -0.201935 -0.045830 -0.676987 0.021908 0.301313 0.282009 0.285415 -0.055199 -0.099430 -0.320317 -0.480836 -0.345894 0.405574 -0.440946 -0.308082 -0.273779 -0.229985 0.198567 0.319187 0.192303 0.285880 0.271493 0.232467 0.236921 0.328591 0.328694 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 O O N N N C C C C C C C C C C C C C -0.211103 -0.201935 -0.045830 -0.019701 0.021908 0.301313 0.282009 0.285415 -0.055199 -0.099430 -0.121750 -0.161649 -0.153591 0.405574 -0.155066 -0.036588 -0.041312 0.006937 0.00000 2.95514178e+00 2.30372779e+00 4.75632624e-04 3.50065595e+02 -1.67347194e+01 1.92339133e+02 6.78829281e-03 -5.67385200e-03 6.37107805e+01 -0.0009 -0.0007 0.0004 2.7261 5.3462 11.4064 49.4490 59.5712 81.0718 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 49.4441 59.5055 81.0717 114.7884 142.3916 187.5795 261.5000 270.7532 286.6418 319.9323 339.4127 361.5938 409.2164 427.3237 461.0249 474.0551 492.0425 501.0414 519.9314 547.2174 571.2607 584.7246 618.6169 639.7399 673.1819 683.8175 707.2523 741.3205 759.7439 766.0871 786.2833 824.7477 826.9312 857.2011 868.1196 944.4556 950.5826 954.0417 966.8815 996.7603 1021.0762 1063.3932 1107.3871 1114.9439 1124.5408 1161.8878 1185.9907 1207.7142 1234.9078 1248.4163 1269.4274 1306.8196 1348.1500 1370.9351 1381.9763 1404.4585 1441.2062 1449.4080 1461.1208 1496.1157 1529.2364 1552.3401 1564.7040 1608.5541 1628.5286 1655.5467 3111.3862 3121.6789 3139.9151 3158.2588 3173.9323 3191.0433 3192.7155 3577.5644 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