Gaussian 09 GINC-KIMIK2034 CBGUSER 000221325 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.1997999999998 0 1 AuxInfo=1/0/N:19,18,14,15,11,12,20,17,13,16,10,8,7,9,5,6,2,3,4,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:29SO1O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s1;s7;s5s6;s1;s10;s10;s9;s11s13;s12s13;s4;s8s16;s16;s18;s4s19;s11;s12;s14;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20777.inp" -scrdir="/scratch/" chk=000221325.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221325 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 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 1 1 4 4 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 2 3 7 10 16 20 9 9 8 25 17 13 11 12 14 21 15 22 14 15 23 24 17 18 26 19 27 20 28 29 1.4444 1.4329 1.7475 1.7367 1.4138 1.3977 1.2183 1.2182 1.3551 1.0314 1.3083 1.4934 1.3984 1.3969 1.3976 1.0988 1.3997 1.098 1.4009 1.3992 1.0961 1.0962 1.4504 1.3746 1.1015 1.4412 1.0729 1.3701 1.0734 1.0673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 16 1 1 8 7 5 5 6 1 1 11 10 10 14 10 10 15 9 9 14 11 11 13 12 12 13 4 4 17 8 8 16 16 16 19 18 18 20 4 4 19 1 1 1 1 1 1 4 7 7 7 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 20 20 20 3 7 10 7 10 10 20 8 25 25 17 6 13 13 11 12 12 14 21 21 15 22 22 14 15 15 13 23 23 13 24 24 17 18 18 16 26 26 19 27 27 20 28 28 19 29 29 120.7072 101.4353 109.6773 109.7202 109.9564 103.7737 105.5145 113.9971 122.5199 122.5278 120.837 125.3988 117.2882 117.313 119.2303 119.8709 120.8973 119.9039 120.3935 119.7019 119.837 120.553 119.6097 119.0443 119.1026 121.8531 118.7347 121.0693 120.196 118.7738 120.973 120.2532 112.9356 110.0317 137.0323 118.2544 126.8507 114.8949 106.8378 127.4067 125.7542 106.9203 125.1075 127.9721 110.6957 112.9876 136.3167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 7 7 20 20 16 16 1 25 7 7 5 5 6 6 1 1 12 12 1 1 11 11 10 10 21 21 10 10 22 22 9 9 15 15 9 9 14 14 4 4 18 18 4 4 17 17 16 16 27 27 18 18 28 28 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 16 16 20 20 8 8 17 17 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 25 8 25 8 25 11 12 11 12 11 12 17 18 19 29 17 17 16 26 14 15 14 15 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 8 26 8 26 19 27 19 27 20 28 20 28 4 29 4 29 170.8291 -20.1035 -60.4183 108.649 57.0445 -133.8881 -6.5182 173.0347 -141.4946 38.0584 101.2071 -79.24 -179.8558 -0.038 0.0192 179.9976 173.6073 4.5409 178.5159 -1.4059 -0.5066 179.4779 179.5159 -0.4996 179.5961 -0.0955 0.0479 -179.6437 -179.6378 0.519 -0.0925 -179.9356 0.0599 -179.9591 179.7536 -0.2654 0.0277 -179.9351 179.8723 -0.0905 179.8577 -0.1235 -0.1264 179.8924 -179.9015 0.0616 0.0825 -179.9544 -175.5428 4.3882 4.7084 -175.3606 0.0416 -179.5668 179.7953 0.187 -0.0288 -179.9479 179.5878 -0.3312 0.0055 -179.9658 179.9215 -0.0497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 10153 NPrTT= 52449 LenC2= 8565 LenP2D= 27218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.53D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00420 0.00461 0.00512 0.01064 0.01490 0.01613 0.01650 0.01795 0.01807 0.01953 0.02087 0.02096 0.02100 0.02105 0.02114 0.02116 0.02123 0.02139 0.02320 0.02714 0.04036 0.04587 0.05154 0.06783 0.09840 0.10733 0.11397 0.12015 0.13275 0.15681 0.15883 0.15937 0.15999 0.16001 0.16004 0.16011 0.16269 0.17596 0.19942 0.21957 0.22017 0.22319 0.23129 0.23926 0.24230 0.24953 0.24996 0.25001 0.25095 0.25197 0.25906 0.27090 0.27488 0.33354 0.33564 0.33835 0.33940 0.34112 0.34161 0.36829 0.37037 0.37759 0.37851 0.38876 0.41391 0.41710 0.41909 0.43222 0.44058 0.45612 0.45836 0.45943 0.47178 0.47580 0.48474 0.50186 0.51067 0.65775 0.92002 0.96179 1.00868 RFO step: Lambda=-1.91073139D-07. 1 2 3 0.00171414 0.00000146 0.00000000 0.00000092 0.00000017 0.00000017 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 3.07422 3.07290 3.72029 3.56204 2.68247 2.64741 2.43625 2.43636 2.58646 1.98395 2.50469 2.81730 2.65372 2.65310 2.66415 2.06769 2.66532 2.06718 2.66940 2.66800 2.06487 2.06500 2.72133 2.64059 2.08949 2.72007 2.05474 2.62584 2.05605 2.05293 2.14608 1.78982 1.90361 1.96921 1.87927 1.73076 1.85956 1.94413 1.82643 2.07233 2.09116 2.17172 2.05569 2.05577 2.05492 2.05695 2.17105 2.05556 2.10397 2.12351 2.05491 2.10170 2.12644 2.06851 2.06859 2.14607 2.06909 2.12605 2.08804 2.06965 2.12557 2.08796 2.01441 1.90378 2.36497 2.10778 2.14682 2.02799 1.87101 2.18507 2.22710 1.86877 2.21448 2.19993 1.92163 2.01945 2.34210 -2.95612 -0.69595 -0.61210 1.64807 1.37194 -2.65107 -0.39492 2.72296 -2.76138 0.35651 1.46867 -1.69663 -3.12979 0.00466 -0.00286 3.13744 2.59344 0.47054 3.07084 -0.03247 -0.00172 -3.13736 3.14075 0.00511 3.12087 -0.00271 0.00468 -3.11890 -3.12197 0.00173 -0.00581 3.11789 0.00268 -3.13911 3.12605 -0.01574 -0.00048 -3.14091 -3.12390 0.01885 3.13883 -0.00257 -0.00899 3.13279 -3.13997 0.00049 0.00786 -3.13487 -3.12833 -0.02252 0.02289 3.12870 -0.00465 3.13826 3.12774 -0.01254 0.00284 -3.13900 -3.14011 0.00123 0.00005 -3.13992 -3.14130 0.00191 -0.00001 0.00006 0.00009 -0.00016 -0.00001 0.00002 0.00002 0.00003 0.00003 -0.00006 0.00001 0.00011 0.00004 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00005 0.00003 -0.00002 -0.00002 0.00001 0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00023 0.00022 -0.00026 0.00001 0.00009 -0.00011 -0.00010 0.00004 0.00006 -0.00016 0.00020 0.00009 0.00008 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00005 0.00000 0.00002 0.00005 0.00006 0.00001 0.00005 0.00007 -0.00001 0.00007 -0.00011 0.00007 -0.00002 0.00000 0.00001 0.00031 -0.00036 0.00002 0.00009 0.00008 -0.00004 -0.00005 -0.00003 0.00016 -0.00014 0.00007 -0.00011 0.00004 0.00006 -0.00001 -0.00006 0.00003 0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00003 -0.00003 0.00000 0.00004 0.00000 -0.00004 0.00010 -0.00009 -0.00002 0.00001 0.00006 -0.00007 0.00000 -0.00007 0.00006 -0.00003 0.00002 0.00000 -0.00034 -0.00036 -0.00025 -0.00027 -0.00025 -0.00027 0.00094 0.00083 0.00105 0.00095 0.00098 0.00088 -0.00024 -0.00030 0.00014 0.00013 0.00098 0.00119 -0.00025 0.00006 0.00012 0.00013 0.00009 0.00010 -0.00015 -0.00011 -0.00004 0.00000 0.00012 0.00001 0.00000 -0.00010 0.00007 0.00006 0.00002 0.00002 0.00001 0.00000 0.00011 0.00010 -0.00004 -0.00004 -0.00006 -0.00005 0.00000 0.00001 0.00002 0.00002 -0.00047 -0.00076 -0.00039 -0.00068 0.00035 0.00003 0.00027 -0.00004 -0.00026 -0.00018 0.00007 0.00015 0.00007 0.00009 -0.00001 0.00001 -0.00004 0.00011 0.00188 -0.00043 -0.00003 0.00001 -0.00001 0.00001 -0.00014 0.00001 0.00008 0.00019 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00009 -0.00008 0.00001 0.00001 -0.00005 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00008 0.00009 -0.00005 0.00010 0.00010 -0.00020 -0.00001 -0.00080 -0.00070 -0.00070 0.00003 0.00007 -0.00004 -0.00004 0.00003 0.00007 -0.00010 0.00007 -0.00008 0.00001 0.00006 -0.00003 -0.00002 -0.00006 -0.00006 0.00012 -0.00009 0.00001 0.00008 -0.00007 0.00001 0.00006 -0.00002 0.00002 0.00000 0.00000 0.00007 -0.00006 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00053 -0.00139 0.00057 -0.00134 0.00062 -0.00130 0.00082 0.00093 0.00088 0.00099 0.00082 0.00093 -0.00020 -0.00005 0.00010 0.00002 -0.00148 0.00076 -0.00026 -0.00056 -0.00012 -0.00011 0.00017 0.00017 0.00011 0.00004 -0.00002 -0.00009 -0.00011 -0.00007 0.00001 0.00006 0.00000 0.00000 0.00006 0.00006 0.00002 0.00002 -0.00003 -0.00003 0.00004 0.00004 0.00004 0.00003 -0.00005 -0.00005 -0.00005 -0.00004 -0.00037 -0.00009 -0.00057 -0.00029 -0.00002 0.00001 0.00017 0.00020 0.00009 0.00001 0.00005 -0.00002 -0.00012 -0.00001 -0.00005 0.00006 0.00012 0.00034 0.00210 -0.00070 -0.00002 0.00009 -0.00011 -0.00009 -0.00010 0.00007 -0.00008 0.00039 0.00013 0.00010 -0.00004 0.00002 -0.00004 0.00000 -0.00009 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00003 -0.00001 0.00002 0.00003 -0.00009 0.00016 -0.00016 0.00017 0.00008 -0.00020 0.00001 -0.00049 -0.00105 -0.00067 0.00012 0.00016 -0.00007 -0.00009 0.00000 0.00023 -0.00024 0.00014 -0.00019 0.00005 0.00012 -0.00004 -0.00008 -0.00003 -0.00004 0.00008 -0.00006 -0.00003 0.00009 -0.00004 -0.00002 0.00006 0.00002 0.00002 -0.00004 0.00011 -0.00002 -0.00008 -0.00001 0.00010 -0.00009 0.00002 -0.00008 0.00005 -0.00004 0.00002 0.00002 0.00018 -0.00175 0.00032 -0.00161 0.00037 -0.00157 0.00175 0.00176 0.00193 0.00194 0.00180 0.00181 -0.00044 -0.00035 0.00024 0.00014 -0.00049 0.00194 -0.00051 -0.00050 0.00000 0.00002 0.00025 0.00027 -0.00005 -0.00007 -0.00006 -0.00009 0.00000 -0.00005 0.00002 -0.00004 0.00006 0.00006 0.00008 0.00008 0.00003 0.00002 0.00009 0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00004 -0.00003 -0.00002 -0.00084 -0.00085 -0.00096 -0.00097 0.00032 0.00004 0.00044 0.00016 -0.00017 -0.00016 0.00012 0.00013 -0.00005 0.00008 -0.00006 0.00007 3.07434 3.07324 3.72239 3.56134 2.68245 2.64750 2.43614 2.43627 2.58636 1.98402 2.50461 2.81769 2.65385 2.65320 2.66411 2.06771 2.66528 2.06717 2.66932 2.66795 2.06487 2.06500 2.72134 2.64058 2.08951 2.72010 2.05477 2.62583 2.05607 2.05296 2.14599 1.78998 1.90345 1.96938 1.87935 1.73056 1.85957 1.94364 1.82538 2.07166 2.09128 2.17188 2.05562 2.05568 2.05492 2.05718 2.17082 2.05570 2.10378 2.12357 2.05503 2.10166 2.12635 2.06847 2.06854 2.14615 2.06903 2.12602 2.08814 2.06961 2.12555 2.08803 2.01443 1.90380 2.36492 2.10789 2.14679 2.02791 1.87100 2.18518 2.22701 1.86880 2.21441 2.19998 1.92159 2.01947 2.34212 -2.95594 -0.69770 -0.61178 1.64646 1.37231 -2.65264 -0.39317 2.72472 -2.75945 0.35845 1.47047 -1.69482 -3.13023 0.00431 -0.00262 3.13759 2.59295 0.47248 3.07033 -0.03296 -0.00172 -3.13734 3.14100 0.00538 3.12082 -0.00278 0.00461 -3.11899 -3.12197 0.00167 -0.00579 3.11785 0.00274 -3.13905 3.12613 -0.01566 -0.00045 -3.14089 -3.12382 0.01893 3.13883 -0.00257 -0.00901 3.13277 -3.14002 0.00045 0.00783 -3.13489 -3.12917 -0.02337 0.02194 3.12773 -0.00432 3.13830 3.12818 -0.01238 0.00267 -3.13916 -3.13999 0.00136 0.00000 -3.13984 -3.14136 0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000025 0.005020 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.345102e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 2 3 7 10 16 20 9 9 8 25 17 13 11 12 14 21 15 22 14 15 23 24 17 18 26 19 27 20 28 29 1.6268 1.6261 1.9687 1.8849 1.4195 1.4009 1.2892 1.2893 1.3687 1.0499 1.3254 1.4909 1.4043 1.404 1.4098 1.0942 1.4104 1.0939 1.4126 1.4118 1.0927 1.0928 1.4401 1.3973 1.1057 1.4394 1.0873 1.3895 1.088 1.0864 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 7 16 1 1 8 7 5 5 6 1 1 11 10 10 14 10 10 15 9 9 14 11 11 13 12 12 13 4 4 17 8 8 16 16 16 19 18 18 20 4 4 19 1 1 1 1 1 1 4 7 7 7 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 20 20 20 3 7 10 7 10 10 20 8 25 25 17 6 13 13 11 12 12 14 21 21 15 22 22 14 15 15 13 23 23 13 24 24 17 18 18 16 26 26 19 27 27 20 28 28 19 29 29 122.9611 102.5491 109.0686 112.8274 107.6745 99.1652 106.5452 111.3905 104.6469 118.7358 119.8144 124.4306 117.7826 117.7867 117.738 117.8545 124.3922 117.7747 120.5486 121.6684 117.7377 120.4183 121.8358 118.5167 118.5213 122.961 118.55 121.8138 119.6362 118.582 121.7864 119.6316 115.4169 109.0788 135.5025 120.7671 123.0037 116.1955 107.2012 125.1955 127.6033 107.0728 126.8806 126.0466 110.1014 115.706 134.1925 -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 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 2 2 3 3 10 10 2 2 3 3 7 7 20 20 16 16 1 25 7 7 5 5 6 6 1 1 12 12 1 1 11 11 10 10 21 21 10 10 22 22 9 9 15 15 9 9 14 14 4 4 18 18 4 4 17 17 16 16 27 27 18 18 28 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 16 16 20 20 8 8 17 17 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 25 8 25 8 25 11 12 11 12 11 12 17 18 19 29 17 17 16 26 14 15 14 15 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 8 26 8 26 19 27 19 27 20 28 20 28 4 29 4 -169.3732 -39.8748 -35.0707 94.4277 78.6063 -151.8953 -22.6275 156.0141 -158.2152 20.4264 84.1488 -97.2096 -179.3237 0.267 -0.1639 179.7622 148.5931 26.9598 175.9461 -1.8602 -0.0985 -179.7576 179.9517 0.2926 178.8126 -0.1554 0.268 -178.7 -178.8756 0.099 -0.3326 178.642 0.1535 -179.8576 179.1093 -0.9019 -0.0273 -179.9608 -178.9865 1.0801 179.8417 -0.1474 -0.5153 179.4956 -179.9068 0.0281 0.4502 -179.6149 -179.2402 -1.2905 1.3117 179.2614 -0.2663 179.8091 179.2063 -0.7183 0.1626 -179.8515 -179.9152 0.0707 0.0027 -179.9043 -179.9833 -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 0 0 286.1997999999998 AuxInfo=1/0/N:19,18,14,15,11,12,20,17,13,16,10,8,7,9,5,6,2,3,4,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:29SO1O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s1;s7;s5s6;s1;s10;s10;s9;s11s13;s12s13;s4;s8s16;s16;s18;s4s19;s11;s12;s14;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.444408 0.000000 1.432889 2.500650 0.000000 6.197200 7.175808 6.465814 0.000000 6.643685 7.041844 7.411155 9.474888 0.000000 6.648006 7.449906 7.098477 8.665434 2.165071 0.000000 1.747493 2.478085 2.607051 4.701775 7.308249 7.220802 0.000000 2.610757 3.698553 3.072992 3.589289 7.273263 6.829609 1.355080 0.000000 5.998334 6.619989 6.627107 8.616744 1.218287 1.218176 6.641835 6.456350 0.000000 1.736697 2.606102 2.601531 6.423819 4.940054 4.940920 2.741346 3.075909 4.261676 0.000000 2.709899 2.912977 3.786256 7.348100 4.131802 4.727036 3.635347 4.155093 3.772793 1.398409 0.000000 2.717339 3.886765 3.040904 6.104729 4.727791 4.134728 3.419657 3.182117 3.774379 1.396894 2.431674 0.000000 4.504943 5.168520 5.173227 7.653131 2.320067 2.320277 5.211517 5.124883 1.493396 2.768282 2.407940 2.408829 0.000000 4.012412 4.307389 4.947610 7.926333 2.735753 3.576148 4.813915 5.080123 2.494797 2.420229 1.397585 2.812507 1.400875 0.000000 4.018777 5.022986 4.401339 6.781850 3.574982 2.736501 4.653120 4.316136 2.494111 2.419959 2.811431 1.399732 1.399196 2.447254 0.000000 4.955093 6.059068 5.171060 1.413757 8.399239 7.560554 3.632000 2.368937 7.488295 5.116967 6.136074 4.737042 6.440179 6.742464 5.491195 0.000000 3.855257 4.792340 4.270300 2.387561 8.137584 7.624220 2.316352 1.308319 7.329041 4.317411 5.288075 4.325911 6.107303 6.119816 5.305459 1.450380 0.000000 5.414411 6.688153 5.428864 2.284647 8.142772 6.980429 4.439061 3.084297 7.118937 5.291222 6.374994 4.554614 6.213241 6.789676 5.106385 1.374607 2.628855 0.000000 6.839203 8.082898 6.843671 2.276911 9.127074 7.846736 5.762731 4.422649 8.112643 6.689962 7.713202 5.906793 7.369631 8.027387 6.298745 2.261474 3.707955 1.441192 0.000000 7.187740 8.289337 7.327559 1.397670 9.844704 8.778919 5.845558 4.606129 8.919005 7.224829 8.180613 6.662301 8.114461 8.598106 7.158505 2.238138 3.568099 2.259144 1.370144 0.000000 2.859332 2.493147 4.077425 7.838017 4.803579 5.698032 3.769055 4.585029 4.656474 2.172029 1.098796 3.427075 3.406673 2.163885 3.910213 6.699628 5.673681 7.115702 8.458586 8.795776 0.000000 2.875176 4.247783 2.754741 5.618276 5.697180 4.804416 3.389997 2.878401 4.656113 2.171711 3.427674 1.098015 3.405759 3.910520 2.164174 4.210939 3.959256 3.889865 5.257237 6.093581 4.334634 0.000000 4.886049 4.930688 5.898044 8.781585 2.426994 3.908036 5.660019 6.022702 2.701062 3.421285 2.176213 3.908531 2.169921 1.096123 3.435296 7.665050 7.008121 7.762627 8.956096 9.472536 2.507757 5.006542 0.000000 4.894353 6.010066 5.073169 6.877298 3.908549 2.429122 5.415443 4.852991 2.701644 3.420371 3.907521 2.177180 2.169064 3.436008 1.096175 5.624824 5.711914 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4.088548 7.871872 4.177203 4.807973 3.600602 4.347332 3.784656 1.404289 0.000000 2.827911 4.102673 3.089607 7.024566 4.808172 4.177679 3.751257 3.760430 3.784990 1.403962 2.484036 0.000000 4.624100 5.373820 5.343099 8.687434 2.382535 2.382636 5.323325 5.539295 1.490852 2.739316 2.426216 2.426512 0.000000 4.139527 4.518573 5.218036 8.689151 2.767997 3.650384 4.805678 5.346906 2.495773 2.409299 1.409809 2.855676 1.412588 0.000000 4.140771 5.238457 4.479794 7.929679 3.649638 2.767832 4.919184 4.881660 2.495201 2.409079 2.855041 1.410426 1.411847 2.481704 0.000000 5.107975 6.346228 5.113069 1.419502 9.342142 8.734159 3.659878 2.404857 8.480548 5.660704 6.588875 5.611716 7.334342 7.388387 6.532087 0.000000 3.977431 5.044993 4.271831 2.417336 8.781767 8.461296 2.331091 1.325424 8.015249 4.754943 5.592390 5.029321 6.745030 6.560060 6.087061 1.440068 0.000000 5.602544 7.034023 5.380340 2.294395 9.153723 8.229929 4.484141 3.118961 8.180032 5.845125 6.869560 5.454282 7.162265 7.482495 6.209047 1.397341 2.626210 0.000000 7.007516 8.406651 6.716647 2.287253 10.376208 9.362358 5.807379 4.462338 9.403864 7.280361 8.282447 6.845790 8.477933 8.848341 7.521074 2.283426 3.715953 1.439397 0.000000 7.342105 8.577044 7.177878 1.400948 11.165659 10.366407 5.897320 4.665443 10.277158 7.848113 8.774700 7.636751 9.275454 9.463587 8.419498 2.260589 3.595163 2.275315 1.389532 0.000000 2.929144 2.673305 4.406854 8.106582 4.860934 5.791887 3.579902 4.599368 4.683829 2.175132 1.094175 3.463307 3.433634 2.191916 3.948601 6.915122 5.760741 7.391236 8.793407 9.134152 0.000000 2.929202 4.406780 2.619299 6.605256 5.792853 4.863135 3.839519 3.580660 4.685253 2.173225 3.462159 1.093903 3.434498 3.948870 2.193995 5.191999 4.765957 4.910791 6.269128 7.124519 4.345186 0.000000 5.018378 5.141623 6.205871 9.492808 2.419269 3.968748 5.581289 6.218058 2.688906 3.418198 2.192182 3.947738 2.171602 1.092681 3.458240 8.244023 7.377098 8.393659 9.733441 10.297696 2.560315 5.041161 0.000000 5.020123 6.222235 5.098982 8.247873 3.967973 2.418833 5.750839 5.507709 2.688212 3.417922 3.947182 2.192516 2.170945 3.458395 1.092752 6.863585 6.629432 6.321229 7.532515 8.566134 5.040965 2.563117 4.338121 0.000000 2.454224 2.788087 3.423650 4.872358 8.232829 8.427090 1.049859 2.087392 7.672008 3.775237 4.313214 4.705852 6.249737 5.599059 5.906409 4.017294 2.587647 5.050902 6.267444 6.146162 4.059541 4.760229 6.290138 6.763031 0.000000 4.421793 5.184269 4.866117 2.554061 9.464347 9.339773 2.621374 2.139131 8.795805 5.405682 6.096100 5.886566 7.504924 7.148046 6.969870 2.168453 1.105711 3.527256 4.385953 3.922412 6.074770 5.700769 7.878850 7.593557 2.446469 0.000000 5.209351 6.745340 4.907937 3.341184 8.360888 7.288784 4.406905 3.077887 7.318775 5.209954 6.291199 4.620221 6.338571 6.801744 5.295203 2.210486 3.053624 1.087322 2.272474 3.331538 6.938729 4.030995 7.755955 5.318194 5.142285 4.101986 0.000000 7.814109 9.278996 7.417809 3.335530 10.749841 9.549041 6.746541 5.383545 9.731496 7.949415 8.975376 7.353602 8.917785 9.431040 7.904008 3.337757 4.751734 2.266144 1.088014 2.212199 9.570955 6.728910 10.326354 7.767751 7.269386 5.466043 2.755857 0.000000 8.334340 9.506724 8.172770 2.112613 12.176883 11.396103 6.827725 5.653371 11.311774 8.899328 9.797251 8.718839 10.329812 10.494316 9.495575 3.264287 4.499562 3.353405 2.283745 1.086363 10.114269 8.207502 11.302692 9.634453 6.981800 4.640452 4.393594 2.788861 0.000000 0.4117932 0.1432275 0.1161015 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= 215 215 215 215 215 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 52449 LenC2= 8301 LenP2D= 26114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.40D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1360.63920993109 -1360.84491107856 -0.205701147466 -1361.03277462708 -0.187863548519 -1359.62507048809 1.407704138987 -1361.21956679703 -1.594496308944 -1361.23714527780 -0.017578480766 -1361.27978612763 -0.042640849834 -1361.33434227946 -0.054556151832 -1361.33943174100 -0.005089461537 -1361.34271158829 -0.003279847289 -1361.34291291682 -0.000201328527 -1361.34292866694 -0.000015750122 -1361.34293001742 -0.000001350484 -1361.34288804438 0.000041973040 -1361.34288815709 -0.000000112703 -1361.34288821908 -0.000000061997 -1361.34288844526 -0.000000226177 -1361.34288848128 -0.000000036018 -1361.34288848314 -0.000000001865 -1361.34288848348 -0.000000000341 -1361.34288848355 -0.000000000070 -1361.34288848358 -0.000000000026 -1361.34288848357 0.000000000012 -1361.34288848 23 1.358317539726e+03 -6.454082680789e+03 2.106117771867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23370378e+00 4.95361000e-01 -5.89338779e-01 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 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.028106599 0.097033305 -0.069819160 -0.076370913 -0.134806390 -0.108679238 0.049105433 -0.035727998 0.192799179 -0.001849288 0.000696003 0.002901960 -0.070922506 -0.002169427 -0.065010746 0.022090387 0.070894722 0.061545960 0.029584760 0.014803249 -0.016171397 0.000700440 0.003143678 0.002734093 0.041555381 -0.058470951 0.002932518 -0.027903673 0.045540269 -0.003336530 -0.004101686 -0.011924508 -0.012310679 0.011310518 0.004134076 0.012582492 0.002407061 -0.004280627 -0.000666614 -0.008644103 0.001558333 -0.005784002 0.002488616 0.007446454 0.007249965 0.000731187 -0.019327808 -0.016140439 0.004801681 0.011502537 0.006120638 0.003667051 0.009679546 0.004731505 -0.008385042 -0.002247466 0.004906320 0.006443361 -0.003110237 -0.008150333 0.002007779 0.000979191 0.002322752 -0.002247681 -0.001703665 -0.002088678 0.001442594 0.000672449 0.001857775 -0.001230643 -0.001338782 -0.001835808 -0.008461356 -0.004797992 0.001032454 -0.002953688 -0.003755398 -0.001942249 -0.008501232 -0.002228674 0.005363474 0.003063819 0.008846043 0.005187753 0.012065142 0.008960071 -0.002332963 0.192799179 0.037504002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1361.42976715485 -1361.42981951713 -0.000052362282 -1361.42980552305 0.000013994080 -1361.42982017764 -0.000014654592 -1361.42982055772 -0.000000380077 -1361.42982068693 -0.000000129213 -1361.42982070904 -0.000000022108 -1361.42982071106 -0.000000002019 -1361.42982071123 -0.000000000172 -1361.42982071133 -0.000000000104 -1361.42982071131 0.000000000021 -1361.42982071 11 1.356182466192e+03 -6.306128823560e+03 2.034091640057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O O O O O O O O O O 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-0.00612 -0.00084 -0.05221 0.00019 -0.00383 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 0.74109 1.22728 0.97880 1.00409 1.15373 0.58922 1.79764 1.79666 1.79570 0.20971 0.20893 0.20864 0.70038 0.69748 0.69008 0.50286 0.41397 0.32354 1.13288 0.85886 0.98302 1.01542 1.16421 0.97784 1.11237 0.46963 0.36246 0.44555 1.13289 0.85885 0.98495 1.01459 1.17078 1.23138 0.84722 0.46778 0.49537 0.29533 1.13240 0.85926 0.95946 0.89384 1.04999 1.15553 1.21014 0.23598 0.33688 0.40680 1.13277 0.85880 0.99303 0.93107 1.02991 1.27071 0.98220 0.30016 0.42397 0.27112 1.13277 0.85881 0.99295 0.93099 1.24849 1.02638 1.00815 0.41884 0.29186 0.28520 1.15981 0.83048 0.86851 0.88675 1.01173 0.93948 0.94369 0.29238 0.17653 0.35788 1.15980 0.83030 0.89383 0.74225 0.95843 0.93968 0.99002 0.05304 0.14195 0.25586 1.15967 0.83046 0.89560 0.64477 0.97881 0.98042 0.94859 0.20749 0.19613 0.13020 1.17448 0.81386 0.75555 0.58962 0.82208 0.82693 0.91092 0.07266 0.04709 0.04199 1.17438 0.81405 0.75633 0.55394 0.84054 0.89643 0.87708 0.02563 0.13836 0.12092 1.17439 0.81404 0.75667 0.55448 0.87794 0.84781 0.88708 0.15020 -0.01284 0.14482 1.17443 0.81400 0.77303 0.35975 0.82225 0.82248 0.91769 0.01565 -0.00752 -0.08774 1.17439 0.81405 0.75790 0.56135 0.88026 0.84996 0.88102 0.16903 0.08844 0.15238 1.17439 0.81405 0.75767 0.56240 0.84013 0.89341 0.87795 0.09996 0.16900 0.14183 1.17444 0.81407 0.77722 0.31388 0.73836 0.92569 0.87535 -0.06816 0.01552 0.08642 1.17434 0.81420 0.76424 0.51131 0.84723 0.89132 0.87138 0.03569 0.19328 0.22779 1.17435 0.81422 0.75540 0.51654 0.92822 0.84742 0.84908 0.16386 0.11038 0.17894 1.17438 0.81425 0.75743 0.48157 0.87288 0.89332 0.85951 -0.00205 0.20068 0.18963 1.17448 0.81417 0.77732 0.46043 0.93890 0.75827 0.83569 0.12862 0.11075 0.15339 0.50474 0.20232 0.50418 0.20074 0.50427 0.19696 0.50438 0.19766 0.48524 0.21726 0.50749 0.25533 0.50821 0.21745 0.50923 0.23024 0.50894 0.22453 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 28 29 S O O O O O N N N C C C C C C C C C C C H H H H H H H H H 0.960209 -0.522257 -0.499136 -0.240279 -0.193758 -0.194432 -0.467233 0.034825 0.027856 -0.055187 -0.197657 -0.194571 0.395986 -0.328785 -0.330780 0.347206 -0.330787 -0.338422 -0.241604 -0.152033 0.292939 0.295079 0.298767 0.297967 0.297499 0.237188 0.274343 0.260527 0.266530 0.00000 1.85697104e+00 6.51902152e-01 -4.47218313e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7199 1.6570 -1.1367 5.1299 -120.4086 -139.4940 -121.9617 17.8492 -1.3273 11.2786 6.8795 -12.2058 5.3264 17.8492 -1.3273 11.2786 243.8861 105.8592 -5.0303 95.6129 -16.5073 -0.8831 -3.3774 25.7032 -8.4612 19.2122 -8099.9798 -2889.3344 -621.2298 846.3690 -25.0957 101.8572 -55.4037 19.3751 -33.0139 -1859.8487 -1489.3329 -542.2467 62.1462 26.2294 25.1121 0 -1361.4298207 5.802E-9 5.349E-5 5.1147153,-9.0747429,3.9600276,13.2704258,-0.9868285,8.3853623 C01 [X(C11H9N3O5S1)] 1.856971 0.6519022 -0.4472183 @ -0.000183695 0.000113684 0.000010685 0.000015661 0.000002876 -0.000002224 0.000007942 -0.000025495 0.000066961 -0.000012248 -0.000047665 0.000023196 0.000004739 -0.000012624 -0.000039363 0.000025069 0.000019280 0.000014149 0.000082865 -0.000036975 -0.000149739 -0.000006156 0.000014725 0.000076103 -0.000115508 0.000054289 0.000009798 0.000184325 -0.000177843 0.000023935 -0.000068772 0.000045069 0.000010810 -0.000048943 0.000049730 -0.000025089 0.000154411 -0.000151731 -0.000005598 -0.000023227 0.000035358 -0.000000753 -0.000031271 0.000028075 -0.000015705 0.000013328 0.000025930 -0.000017206 -0.000005556 0.000003118 -0.000014902 -0.000013311 -0.000017645 0.000001998 0.000004802 0.000001976 -0.000010448 0.000006719 0.000036190 0.000000899 0.000014278 -0.000012488 -0.000002781 0.000006505 -0.000001471 -0.000000395 0.000002143 -0.000008059 -0.000007521 0.000003644 -0.000000600 0.000000090 -0.000029070 0.000046975 0.000029579 0.000014910 0.000007065 0.000007742 0.000006714 0.000003173 0.000009724 -0.000004182 0.000000179 -0.000001666 -0.000006115 0.000004906 0.000007721 286.1997999999998 AuxInfo=1/0/N:19,18,14,15,11,12,20,17,13,16,10,8,7,9,5,6,2,3,4,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:29SO1O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s1;s7;s5s6;s1;s10;s10;s9;s11s13;s12s13;s4;s8s16;s16;s18;s4s19;s11;s12;s14;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000221325 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H9N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1997999999998 0 1 AuxInfo=1/0/N:19,18,14,15,11,12,20,17,13,16,10,8,7,9,5,6,2,3,4,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:29SO1O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s1;s7;s5s6;s1;s10;s10;s9;s11s13;s12s13;s4;s8s16;s16;s18;s4s19;s11;s12;s14;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11790.inp" -scrdir="/scratch/" chk=000221325-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221325 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 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| 0.000245 0.000060 0.031098 0.010213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144374e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1554.4248826947 226 528 226 76 76 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 29 29 29 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 0 0 286.1997999999998 AuxInfo=1/0/N:19,18,14,15,11,12,20,17,13,16,10,8,7,9,5,6,2,3,4,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:29SO1O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s1;s7;s5s6;s1;s10;s10;s9;s11s13;s12s13;s4;s8s16;s16;s18;s4s19;s11;s12;s14;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626807 0.000000 1.626109 2.858191 0.000000 6.333719 7.432004 6.343451 0.000000 6.811675 7.269499 7.674219 10.619359 0.000000 6.812477 7.701177 7.233151 10.056189 2.281192 0.000000 1.968694 2.813182 3.000653 4.745289 7.368629 7.436252 0.000000 2.777516 4.010450 3.216536 3.646819 7.660427 7.368119 1.368695 0.000000 6.114933 6.814620 6.782990 9.802362 1.289208 1.289268 6.736000 6.873973 0.000000 1.884948 2.864114 2.838743 7.010282 4.963925 4.963998 2.934441 3.436939 4.230167 0.000000 2.826492 3.131462 4.088548 7.871873 4.177203 4.807973 3.600602 4.347332 3.784656 1.404289 0.000000 2.827910 4.102672 3.089606 7.024567 4.808172 4.177679 3.751257 3.760431 3.784990 1.403961 2.484036 0.000000 4.624100 5.373820 5.343099 8.687435 2.382535 2.382636 5.323326 5.539295 1.490852 2.739316 2.426216 2.426513 0.000000 4.139527 4.518573 5.218035 8.689151 2.767997 3.650385 4.805678 5.346906 2.495772 2.409299 1.409808 2.855676 1.412588 0.000000 4.140771 5.238457 4.479793 7.929680 3.649639 2.767832 4.919185 4.881660 2.495201 2.409079 2.855041 1.410427 1.411848 2.481704 0.000000 5.107975 6.346228 5.113069 1.419502 9.342143 8.734159 3.659877 2.404857 8.480548 5.660705 6.588876 5.611716 7.334343 7.388388 6.532088 0.000000 3.977431 5.044994 4.271830 2.417336 8.781767 8.461296 2.331091 1.325424 8.015248 4.754943 5.592391 5.029321 6.745030 6.560060 6.087061 1.440068 0.000000 5.602543 7.034023 5.380339 2.294395 9.153723 8.229929 4.484140 3.118961 8.180032 5.845125 6.869561 5.454282 7.162265 7.482494 6.209048 1.397340 2.626210 0.000000 7.007516 8.406651 6.716647 2.287253 10.376208 9.362358 5.807378 4.462338 9.403864 7.280361 8.282448 6.845790 8.477933 8.848340 7.521074 2.283426 3.715952 1.439397 0.000000 7.342105 8.577044 7.177878 1.400949 11.165659 10.366407 5.897320 4.665443 10.277158 7.848113 8.774700 7.636751 9.275454 9.463586 8.419498 2.260589 3.595163 2.275315 1.389532 0.000000 2.929144 2.673305 4.406854 8.106582 4.860934 5.791888 3.579903 4.599368 4.683829 2.175132 1.094176 3.463307 3.433634 2.191916 3.948601 6.915123 5.760741 7.391236 8.793407 9.134153 0.000000 2.929202 4.406780 2.619298 6.605257 5.792853 4.863135 3.839520 3.580660 4.685253 2.173225 3.462160 1.093903 3.434498 3.948870 2.193994 5.191999 4.765957 4.910791 6.269128 7.124519 4.345187 0.000000 5.018377 5.141623 6.205870 9.492808 2.419269 3.968748 5.581289 6.218057 2.688906 3.418197 2.192182 3.947738 2.171602 1.092681 3.458240 8.244023 7.377098 8.393659 9.733440 10.297696 2.560315 5.041161 0.000000 5.020123 6.222235 5.098982 8.247874 3.967973 2.418833 5.750840 5.507709 2.688212 3.417922 3.947182 2.192516 2.170945 3.458395 1.092752 6.863586 6.629432 6.321229 7.532515 8.566134 5.040966 2.563117 4.338121 0.000000 2.454224 2.788088 3.423650 4.872358 8.232829 8.427090 1.049859 2.087392 7.672008 3.775237 4.313215 4.705853 6.249738 5.599060 5.906409 4.017294 2.587647 5.050902 6.267444 6.146162 4.059542 4.760230 6.290138 6.763032 0.000000 4.421793 5.184269 4.866117 2.554062 9.464347 9.339773 2.621373 2.139131 8.795804 5.405682 6.096100 5.886565 7.504924 7.148046 6.969870 2.168453 1.105712 3.527256 4.385953 3.922413 6.074769 5.700769 7.878849 7.593557 2.446468 0.000000 5.209350 6.745340 4.907936 3.341185 8.360888 7.288784 4.406905 3.077887 7.318775 5.209954 6.291200 4.620221 6.338571 6.801744 5.295203 2.210487 3.053624 1.087322 2.272474 3.331538 6.938729 4.030995 7.755955 5.318194 5.142286 4.101986 0.000000 7.814109 9.278997 7.417809 3.335530 10.749841 9.549042 6.746541 5.383544 9.731496 7.949416 8.975377 7.353603 8.917786 9.431041 7.904009 3.337757 4.751734 2.266144 1.088014 2.212199 9.570956 6.728910 10.326354 7.767751 7.269386 5.466043 2.755857 0.000000 8.334340 9.506725 8.172770 2.112613 12.176883 11.396103 6.827725 5.653371 11.311774 8.899329 9.797251 8.718839 10.329812 10.494316 9.495576 3.264287 4.499562 3.353405 2.283746 1.086363 10.114269 8.207502 11.302691 9.634454 6.981800 4.640452 4.393594 2.788861 0.000000 C11H9N3O5S 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 0 0 286.1997999999998 AuxInfo=1/0/N:19,18,14,15,11,12,20,17,13,16,10,8,7,9,5,6,2,3,4,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:29SO1O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s1;s7;s5s6;s1;s10;s10;s9;s11s13;s12s13;s4;s8s16;s16;s18;s4s19;s11;s12;s14;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117933 0.1432275 0.1161015 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= 10153 NPrTT= 52449 LenC2= 8301 LenP2D= 26114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.40D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1360.66633366522 -1360.68324355090 -0.016909885680 -1346.61423952201 14.069004028890 -1360.49552442262 -13.881284900610 -1358.30870520016 2.186819222463 -1361.31461671760 -3.005911517444 -1361.30689512218 0.007721595416 -1361.41093847508 -0.104043352898 -1361.42706509933 -0.016126624252 -1361.42686689371 0.000198205629 -1361.42304360584 0.003823287870 -1361.42935246456 -0.006308858728 -1361.42970128902 -0.000348824454 -1361.42970973603 -0.000008447014 -1361.42988708349 -0.000177347458 -1361.42988754555 -0.000000462063 -1361.42988715024 0.000000395314 -1361.42988753078 -0.000000380538 -1361.42988774245 -0.000000211673 -1361.42988777629 -0.000000033845 -1361.42988777841 -0.000000002117 -1361.42988777874 -0.000000000331 -1361.42988777884 -0.000000000098 -1361.42988777886 -0.000000000016 -1361.42988777884 0.000000000014 -1361.42988778 25 1.356182153600e+03 -6.306128408229e+03 2.034091484155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 939524096 MDV= 610349455 LenX= 610349455 LenY= 610297938 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857068. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.27D-14 1.11D-09 XBig12= 1.17D+03 2.55D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.27D-14 1.11D-09 XBig12= 4.12D+02 3.55D+00. 87 vectors produced by pass 2 Test12= 1.27D-14 1.11D-09 XBig12= 2.58D+00 1.68D-01. 87 vectors produced by pass 3 Test12= 1.27D-14 1.11D-09 XBig12= 2.49D-03 5.19D-03. 84 vectors produced by pass 4 Test12= 1.27D-14 1.11D-09 XBig12= 9.54D-07 1.56D-04. 23 vectors produced by pass 5 Test12= 1.27D-14 1.11D-09 XBig12= 9.10D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 1.27D-14 1.11D-09 XBig12= 1.26D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 458 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.125 40.452 220.898 -9.534 -27.774 136.911 596.164 160.993 533.662 -50.584 -109.421 385.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1893S 2017-11-30T11:11:08.000+01:00 -88.31485 -18.85290 -18.82046 -18.82043 -18.79278 -18.79090 -14.23100 -14.08706 -14.06859 -10.00385 -9.99377 -9.98738 -9.97957 -9.97651 -9.96786 -9.96745 -9.96652 -9.96648 -9.93385 -9.93319 -7.90665 -5.92666 -5.92470 -5.92359 -1.13039 -1.04106 -0.99844 -0.97551 -0.95484 -0.90536 -0.84948 -0.78653 -0.77487 -0.75283 -0.73856 -0.70997 -0.69021 -0.63232 -0.61115 -0.60639 -0.56829 -0.56162 -0.53462 -0.52349 -0.51024 -0.49530 -0.48855 -0.48117 -0.47711 -0.46634 -0.44885 -0.44771 -0.43409 -0.42983 -0.42123 -0.41528 -0.40325 -0.39005 -0.38505 -0.38071 -0.37287 -0.36293 -0.34463 -0.29781 -0.29159 -0.29039 -0.28222 -0.27735 -0.27571 -0.27295 -0.26934 -0.26682 -0.26156 -0.25760 -0.25438 -0.20702 -0.16097 -0.13407 -0.09442 -0.09286 -0.09156 -0.04724 -0.02946 -0.02341 -0.00348 0.02552 0.03653 0.04764 0.05371 0.05465 0.07636 0.08484 0.09937 0.11272 0.11515 0.11894 0.12607 0.13434 0.13527 0.13728 0.16021 0.17189 0.18858 0.19391 0.19700 0.20401 0.22300 0.23108 0.24379 0.24675 0.25912 0.27605 0.28000 0.28936 0.29076 0.29418 0.30475 0.30649 0.31450 0.31996 0.32624 0.33399 0.33813 0.34290 0.34656 0.35495 0.35732 0.36197 0.36432 0.37614 0.38213 0.38943 0.39379 0.39901 0.40742 0.41538 0.42173 0.44048 0.45361 0.45449 0.47705 0.48313 0.49977 0.52132 0.53488 0.53886 0.55190 0.56423 0.56749 0.57652 0.58285 0.58552 0.59404 0.60406 0.61650 0.63935 0.64181 0.65872 0.67124 0.68276 0.68988 0.69732 0.71249 0.72331 0.73934 0.75076 0.76665 0.79052 0.79775 0.81016 0.81369 0.81626 0.83846 0.85694 0.87038 0.87781 0.88420 0.90011 0.92045 0.95526 0.97340 0.99255 1.00804 1.02429 1.03540 1.04342 1.09472 1.15657 1.16156 1.18938 1.19771 1.21793 1.31855 1.33906 1.34702 1.39728 1.41171 1.42862 1.52747 1.52985 1.70135 1.72652 5.04447 5.05869 5.10983 7.36412 22.21577 22.27833 22.40899 22.48266 22.52204 22.53659 22.57490 22.60636 22.65949 22.68694 22.72176 31.32101 31.34807 31.46887 41.40850 41.41665 41.42921 41.48309 41.53551 191.60344 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 28 29 S O O O O O N N N C C C C C C C C C C C H H H H H H H H H 0.960202 -0.522225 -0.499169 -0.240287 -0.193753 -0.194432 -0.467214 0.034847 0.027882 -0.055518 -0.197468 -0.194394 0.396086 -0.329024 -0.330759 0.347223 -0.330852 -0.338451 -0.241598 -0.152015 0.292958 0.295078 0.298816 0.297952 0.297495 0.237208 0.274351 0.260531 0.266529 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 20 S O O O O O N N N C C C C C C C C C C C 0.960202 -0.522225 -0.499169 -0.240287 -0.193753 -0.194432 -0.169719 0.034847 0.027882 -0.055518 0.095489 0.100684 0.396086 -0.030207 -0.032807 0.347223 -0.093644 -0.064100 0.018933 0.114514 0.00000 -1.84053002e+00 -6.67991013e-01 -4.90349150e-01 3.13125463e+02 4.04516799e+01 2.20897897e+02 -9.53351294e+00 -2.77735453e+01 1.36910745e+02 -5.6047 -1.3128 -0.0007 0.0012 0.0014 9.0829 14.0357 25.3513 26.2226 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 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|A|A|A|A|A|A 11.7032 25.2917 26.1079 50.9308 61.0407 66.9753 102.2959 112.0647 125.5874 154.6816 176.0886 198.3696 203.8542 228.0194 269.2356 280.4545 347.0909 361.4221 373.0963 376.2613 411.7587 448.8335 472.4943 499.9760 506.5061 517.7358 582.7927 612.8363 644.1422 661.7679 680.5456 736.7206 737.0233 744.9759 782.7924 800.0102 816.2959 823.9430 853.1868 869.4074 871.4193 890.3187 912.4586 920.1534 951.5829 990.6124 993.4723 997.2898 1001.6605 1030.5230 1050.2768 1055.2989 1086.1994 1104.3546 1136.6498 1169.7326 1170.4786 1217.3727 1241.5726 1281.7650 1282.9525 1359.7726 1371.6838 1380.7034 1392.9355 1425.1701 1452.7975 1466.1318 1540.4100 1582.7309 1591.7286 1608.0227 3026.9508 3165.5513 3168.4639 3179.6904 3189.0685 3191.2222 3226.6115 3245.7617 3270.3459 8.0357 5.0453 5.4958 8.6215 7.6337 6.2814 7.1596 8.7311 6.9723 9.3712 7.7894 7.1097 7.4014 7.0204 5.9061 5.2386 6.3221 12.9820 6.7542 7.7507 2.8642 6.1820 7.3163 4.8074 6.8426 4.4188 3.0774 7.1004 4.2118 4.8961 7.9271 3.4906 1.3547 2.3201 9.2191 3.4293 5.8383 1.3426 1.2419 5.9883 1.5897 1.3693 1.6849 2.8973 14.8770 2.9626 1.5989 2.4030 1.3866 2.3197 2.3363 2.8882 4.1356 1.2775 1.5966 2.4101 1.2289 8.9793 1.5800 1.2529 1.2587 2.3681 6.5502 2.0722 5.9266 6.7805 2.1846 4.9531 5.2830 6.2769 7.5582 8.4954 1.0879 1.0907 1.0905 1.0739 1.0954 1.0967 1.0916 1.0995 1.1082 0.0006 0.0019 0.0022 0.0132 0.0168 0.0166 0.0441 0.0646 0.0648 0.1321 0.1423 0.1648 0.1812 0.2151 0.2522 0.2428 0.4487 0.9991 0.5539 0.6465 0.2861 0.7337 0.9624 0.7080 1.0343 0.6979 0.6158 1.5712 1.0296 1.2633 2.1631 1.1162 0.4336 0.7587 3.3284 1.2931 2.2921 0.5370 0.5326 2.6669 0.7112 0.6395 0.8265 1.4453 7.9370 1.7129 0.9298 1.4081 0.8197 1.4514 1.5184 1.8951 2.8748 0.9180 1.2153 1.9429 0.9919 7.8404 1.4350 1.2128 1.2206 2.5798 7.2613 2.3275 6.7751 8.1142 2.7166 6.2729 7.3859 9.2642 11.2826 12.9424 5.8729 6.4396 6.4502 6.3972 6.5639 6.5804 6.6960 6.8244 6.9831 0.0405 0.7892 0.2992 0.4040 1.1517 0.0629 6.7156 2.4301 2.2822 23.7115 17.2784 21.8880 10.9343 2.3988 15.7212 3.1109 10.3844 96.8236 18.8527 32.4977 0.0044 6.7527 27.7852 61.9595 13.4585 44.9493 8.1383 0.1970 1.6208 23.5421 22.8548 0.8040 83.6853 126.8364 46.4373 181.6755 90.8581 16.7432 0.9201 5.5241 46.5233 0.3969 18.6278 14.9928 66.5795 5.1317 2.2380 21.7678 0.7484 5.8930 36.7242 33.0920 4.5226 10.1185 6.2556 6.4770 11.3028 262.6979 3.7539 2.4975 2.1690 27.1560 53.7545 14.2144 60.9821 45.1071 9.3273 69.4919 11.9649 25.5877 68.6041 0.2363 22.6103 3.9959 5.1063 25.4421 3.7848 0.9308 4.9378 0.3215 0.1731 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 -0.11 -0.01 -0.05 -0.08 -0.01 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