Gaussian 09 GINC-KIMIK2025 CBGUSER 000067183 EM64L-G09RevD.01 2-Jun-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 286.26599999999985 0 1 AuxInfo=1/0/N:19,13,14,10,11,18,17,16,12,9,15,8,7,6,5,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV: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/rA:30SSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;;s1;;;s1;s9;s9;s7;s10s12;s11s12;s2s6s8;s5s7;s2;s8s17;s16;s10;s11;s13;s14;s6;s7;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19073.inp" -scrdir="/scratch/" chk=000067183.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067183 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 32 32 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 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 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 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 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 R31 1 1 1 1 2 2 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 16 17 17 18 19 19 19 3 4 6 9 15 17 16 15 24 12 16 25 15 18 10 11 13 20 14 21 13 14 22 23 19 18 26 27 28 29 30 1.4581 1.4578 1.723 1.7458 1.7267 1.715 1.2268 1.4381 1.0273 1.3954 1.4011 1.018 1.3251 1.3812 1.3949 1.395 1.3949 1.0858 1.3949 1.0863 1.3948 1.3949 1.081 1.0871 1.5082 1.3791 1.0805 1.0816 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 3 3 3 4 4 6 15 1 1 15 12 12 16 15 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 2 2 6 5 5 7 2 2 18 8 8 17 16 16 16 28 28 29 1 1 1 1 1 1 2 6 6 6 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 19 19 19 4 6 9 6 9 9 17 15 24 24 16 25 25 18 10 11 11 13 20 20 14 21 21 13 14 14 12 22 22 12 23 23 6 8 8 7 19 19 18 26 26 17 27 27 28 29 30 29 30 30 118.7978 108.0819 107.7471 109.5428 108.6738 102.8119 89.7379 118.0752 117.5514 115.1873 128.1219 115.2459 116.6322 109.5852 119.9998 120.0045 119.9956 120.0093 121.5082 118.466 119.9925 121.2806 118.7253 119.987 120.0037 120.0093 119.9926 115.7365 124.27 120.0006 119.2146 120.7848 122.2945 115.1608 122.5447 127.4465 120.7939 111.7593 109.601 121.7769 128.6221 115.915 119.1423 124.9426 109.725 109.8204 109.8505 108.9815 109.5495 108.8939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 6 6 17 17 15 15 1 1 24 24 16 16 25 25 12 12 25 25 18 18 15 15 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 7 7 14 14 7 7 13 13 5 5 5 7 7 7 2 2 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 6 6 6 6 6 6 9 9 9 9 9 9 15 15 17 17 15 15 15 15 12 12 12 12 16 16 16 16 15 15 18 18 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 19 19 19 19 19 19 18 18 18 18 15 24 15 24 15 24 10 11 10 11 10 11 6 8 18 26 2 8 2 8 13 14 13 14 5 19 5 19 2 6 17 27 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 28 29 30 28 29 30 8 27 8 27 165.8085 20.4922 -63.3766 151.3072 52.037 -93.2792 155.981 -24.0272 26.0352 -153.973 -90.0032 89.9886 -179.997 -0.0474 0.06 -179.958 -142.5587 37.4953 3.5566 -176.3893 -0.0006 -179.9902 -179.9934 0.0169 0.1889 -179.9975 -179.8183 -0.0048 0.0191 179.9687 0.0303 179.945 -179.9983 -1.5005 0.0099 178.5077 -179.9981 -0.4687 -0.0063 179.5231 -0.0106 179.6706 -178.5537 1.1274 0.0034 179.8901 -179.538 0.3487 -179.982 0.3655 0.0077 -179.6448 179.9856 0.1007 -0.0041 -179.889 117.9918 -1.7785 -121.519 -61.8359 178.3938 58.6534 -0.0646 -179.9738 179.9549 0.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 10440 NPrTT= 52433 LenC2= 9009 LenP2D= 28389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.05D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00283 0.00463 0.00804 0.01036 0.01561 0.01700 0.01728 0.01784 0.01962 0.02059 0.02100 0.02134 0.02153 0.02160 0.02163 0.02180 0.02196 0.02243 0.02333 0.03084 0.04005 0.04212 0.04897 0.06737 0.07551 0.08376 0.09901 0.11070 0.12280 0.13067 0.14883 0.15638 0.15967 0.15978 0.16011 0.16051 0.16086 0.16288 0.16324 0.16811 0.17742 0.20732 0.21970 0.22297 0.22879 0.23125 0.23654 0.24258 0.24448 0.25147 0.25741 0.26911 0.27151 0.28761 0.31831 0.32444 0.34289 0.34468 0.34805 0.35164 0.35263 0.35311 0.35671 0.35811 0.35951 0.38705 0.42278 0.42717 0.43077 0.44799 0.46086 0.46159 0.46440 0.46484 0.46585 0.47091 0.48162 0.48296 0.54425 0.58843 0.70183 0.91307 0.91960 RFO step: Lambda=-1.25224364D-08. 1 2 3 0.00185950 0.00000129 0.00000000 0.00000076 0.00000004 0.00000004 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 R31 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 A48 A49 A50 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 3.08245 3.07264 3.86918 3.52952 3.57253 3.37235 2.38784 2.59510 1.95636 2.68166 2.65206 1.93214 2.52171 2.62113 2.65339 2.65510 2.66236 2.06687 2.65608 2.06766 2.69082 2.69189 2.06130 2.07281 2.88357 2.62976 2.05593 2.06100 2.08440 2.08625 2.08575 2.13776 1.79916 1.89707 1.90847 1.90533 1.78137 1.51574 2.00848 1.78303 2.02653 2.24530 2.01401 2.02388 1.96447 2.07364 2.05387 2.15565 2.06874 2.10504 2.10940 2.05389 2.10474 2.12435 2.14338 2.04390 2.09590 2.08756 2.11142 2.08419 2.10456 2.08284 2.09579 2.14255 1.96274 2.17766 2.15382 2.13017 1.99918 1.94117 2.10478 2.23666 2.03924 2.07426 2.16922 1.89938 1.90121 1.99253 1.86973 1.89988 1.89730 -2.60077 -0.38908 -0.30114 1.91055 1.71514 -2.35636 2.91284 -0.22141 0.54129 -2.59296 -1.47728 1.67165 3.12682 -0.03760 0.04535 -3.06273 1.99105 -1.12486 -0.08995 3.07732 -0.01004 3.12925 3.13543 -0.00846 0.00581 -3.12992 -3.13968 0.00777 0.01909 3.13731 0.01802 3.12820 -3.12214 0.02237 0.01166 -3.12702 3.12139 0.00106 -0.01249 -3.13283 -0.00667 3.13959 3.13200 -0.00492 0.00848 -3.13238 3.12856 -0.01230 -3.14073 -0.00373 0.00323 3.14023 3.13961 -0.00272 -0.00421 3.13664 0.94289 -1.09006 3.06900 -2.20447 2.04576 -0.07836 -0.04790 3.12700 3.05701 -0.05128 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00004 0.00020 0.00007 -0.00018 0.00002 -0.00006 0.00001 0.00002 -0.00002 0.00009 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00009 -0.00005 -0.00011 0.00003 0.00008 0.00003 -0.00012 -0.00014 -0.00010 0.00002 0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00006 -0.00002 0.00017 -0.00015 -0.00005 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00010 -0.00022 0.00014 -0.00003 -0.00001 0.00058 0.00028 0.00056 0.00025 0.00058 0.00028 0.00089 0.00094 0.00093 0.00098 0.00101 0.00106 0.00008 0.00004 0.00000 0.00004 -0.00018 -0.00014 0.00019 0.00023 -0.00052 -0.00047 -0.00028 -0.00023 0.00020 0.00027 -0.00004 0.00003 -0.00006 -0.00011 0.00007 0.00007 0.00001 0.00008 -0.00004 0.00003 -0.00005 -0.00001 0.00000 0.00005 0.00004 -0.00010 -0.00003 -0.00017 0.00004 0.00012 -0.00001 0.00007 0.00005 0.00019 0.00000 0.00014 -0.00009 -0.00016 -0.00004 -0.00012 -0.00092 -0.00116 -0.00108 -0.00099 -0.00123 -0.00115 -0.00004 -0.00004 -0.00008 -0.00008 0.00003 0.00003 -0.00019 0.00003 -0.00013 0.00007 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00008 -0.00004 -0.00013 0.00003 0.00007 0.00000 0.00007 0.00017 0.00021 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00004 -0.00004 -0.00003 0.00003 0.00038 0.00081 0.00035 0.00078 0.00037 0.00080 0.00093 0.00092 0.00094 0.00093 0.00103 0.00103 -0.00016 -0.00011 0.00005 0.00003 0.00038 0.00033 -0.00008 -0.00013 -0.00025 -0.00021 -0.00018 -0.00014 0.00006 -0.00003 -0.00001 -0.00010 0.00015 0.00019 -0.00011 -0.00004 -0.00003 0.00008 -0.00002 0.00009 0.00003 -0.00006 0.00003 -0.00007 0.00001 0.00007 -0.00010 -0.00004 -0.00001 -0.00003 0.00008 0.00007 0.00004 -0.00002 0.00000 -0.00006 -0.00004 -0.00002 0.00000 0.00002 0.00081 0.00087 0.00081 0.00091 0.00096 0.00091 0.00002 -0.00006 0.00004 -0.00004 0.00003 0.00007 0.00001 0.00010 -0.00031 0.00009 -0.00007 0.00003 0.00001 -0.00003 0.00009 0.00001 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00017 -0.00009 -0.00024 0.00006 0.00015 0.00003 -0.00005 0.00003 0.00010 0.00000 0.00003 -0.00003 -0.00005 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00008 -0.00010 -0.00002 0.00016 -0.00014 -0.00005 0.00002 0.00004 0.00000 0.00000 0.00000 0.00005 0.00008 -0.00018 0.00010 -0.00006 0.00003 0.00096 0.00108 0.00090 0.00103 0.00095 0.00107 0.00182 0.00186 0.00187 0.00191 0.00204 0.00208 -0.00008 -0.00008 0.00005 0.00007 0.00020 0.00019 0.00011 0.00010 -0.00077 -0.00068 -0.00045 -0.00037 0.00027 0.00024 -0.00005 -0.00008 0.00008 0.00009 -0.00004 0.00003 -0.00002 0.00016 -0.00006 0.00011 -0.00002 -0.00007 0.00002 -0.00002 0.00005 -0.00004 -0.00013 -0.00021 0.00003 0.00009 0.00008 0.00014 0.00009 0.00017 0.00000 0.00008 -0.00012 -0.00018 -0.00004 -0.00010 -0.00011 -0.00030 -0.00027 -0.00008 -0.00027 -0.00024 -0.00002 -0.00009 -0.00004 -0.00012 3.08248 3.07271 3.86919 3.52962 3.57222 3.37244 2.38778 2.59513 1.95637 2.68162 2.65215 1.93215 2.52175 2.62116 2.65340 2.65509 2.66237 2.06687 2.65609 2.06766 2.69084 2.69189 2.06130 2.07281 2.88359 2.62975 2.05592 2.06100 2.08441 2.08623 2.08576 2.13774 1.79933 1.89698 1.90824 1.90539 1.78152 1.51577 2.00843 1.78306 2.02664 2.24530 2.01403 2.02385 1.96442 2.07364 2.05385 2.15567 2.06872 2.10508 2.10939 2.05388 2.10471 2.12439 2.14338 2.04393 2.09588 2.08758 2.11138 2.08422 2.10458 2.08284 2.09577 2.14257 1.96281 2.17755 2.15380 2.13033 1.99904 1.94112 2.10480 2.23670 2.03923 2.07426 2.16922 1.89943 1.90129 1.99235 1.86983 1.89983 1.89733 -2.59981 -0.38800 -0.30024 1.91158 1.71609 -2.35528 2.91466 -0.21955 0.54316 -2.59105 -1.47524 1.67373 3.12673 -0.03768 0.04540 -3.06266 1.99125 -1.12467 -0.08984 3.07742 -0.01081 3.12857 3.13497 -0.00883 0.00608 -3.12968 -3.13973 0.00770 0.01917 3.13740 0.01798 3.12823 -3.12216 0.02252 0.01160 -3.12691 3.12137 0.00099 -0.01247 -3.13285 -0.00662 3.13956 3.13188 -0.00513 0.00851 -3.13229 3.12864 -0.01216 -3.14064 -0.00356 0.00323 3.14031 3.13949 -0.00291 -0.00425 3.13654 0.94279 -1.09036 3.06873 -2.20455 2.04549 -0.07861 -0.04791 3.12691 3.05697 -0.05140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.006492 0.001859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.368546e-08 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 R31 1 1 1 1 2 2 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 16 17 17 18 19 19 19 3 4 6 9 15 17 16 15 24 12 16 25 15 18 10 11 13 20 14 21 13 14 22 23 19 18 26 27 28 29 30 1.6312 1.626 2.0475 1.8677 1.8905 1.7846 1.2636 1.3733 1.0353 1.4191 1.4034 1.0224 1.3344 1.387 1.4041 1.405 1.4089 1.0937 1.4055 1.0942 1.4239 1.4245 1.0908 1.0969 1.5259 1.3916 1.088 1.0906 1.103 1.104 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 3 3 3 4 4 6 15 1 1 15 12 12 16 15 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 2 2 6 5 5 7 2 2 18 8 8 17 16 16 16 28 28 29 1 1 1 1 1 1 2 6 6 6 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 19 19 19 4 6 9 6 9 9 17 15 24 24 16 25 25 18 10 11 11 13 20 20 14 21 21 13 14 14 12 22 22 12 23 23 6 8 8 7 19 19 18 26 26 17 27 27 28 29 30 29 30 30 122.4849 103.0846 108.6941 109.3474 109.1673 102.0652 86.8456 115.0772 102.1599 116.1119 128.646 115.394 115.9596 112.5558 118.8111 117.6779 123.5096 118.5299 120.6099 120.86 117.6794 120.5924 121.7165 122.8067 117.1071 120.0861 119.6086 120.9753 119.4156 120.5825 119.3378 120.0797 122.759 112.4564 124.7705 123.4046 122.0499 114.5447 111.2209 120.5952 128.151 116.8396 118.8464 124.2873 108.8267 108.9313 114.1636 107.1277 108.8553 108.7075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 4 4 6 6 17 17 15 15 1 1 24 24 16 16 25 25 12 12 25 25 18 18 15 15 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 7 7 14 14 7 7 13 13 5 5 5 7 7 7 2 2 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 6 6 6 6 6 6 9 9 9 9 9 9 15 15 17 17 15 15 15 15 12 12 12 12 16 16 16 16 15 15 18 18 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 19 19 19 19 19 19 18 18 18 15 24 15 24 15 24 10 11 10 11 10 11 6 8 18 26 2 8 2 8 13 14 13 14 5 19 5 19 2 6 17 27 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 28 29 30 28 29 30 8 27 8 -149.0134 -22.2927 -17.254 109.4667 98.2701 -135.0092 166.8936 -12.6861 31.0138 -148.5659 -84.6417 95.7787 179.1534 -2.1545 2.5983 -175.4815 114.079 -64.4495 -5.154 176.3174 -0.5755 179.2928 179.6467 -0.485 0.333 -179.3314 -179.8902 0.4453 1.0937 179.7547 1.0327 179.2328 -178.8853 1.2815 0.6683 -179.1649 178.8425 0.0605 -0.7158 -179.4978 -0.3822 179.8854 179.4506 -0.2818 0.4859 -179.472 179.2534 -0.7045 -179.9503 -0.2137 0.1851 179.9218 179.8865 -0.156 -0.2414 179.7161 54.0239 -62.4559 175.8406 -126.3066 117.2136 -4.4899 -2.7442 179.1639 175.1538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.26599999999985 AuxInfo=1/0/N:19,13,14,10,11,18,17,16,12,9,15,8,7,6,5,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV: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/rA:30SSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;;s1;;;s1;s9;s9;s7;s10s12;s11s12;s2s6s8;s5s7;s2;s8s17;s16;s10;s11;s13;s14;s6;s7;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.245462 0.000000 1.458109 5.212447 0.000000 1.457825 4.919059 2.509839 0.000000 6.882203 7.251291 7.815140 7.061612 0.000000 1.723039 2.775411 2.579633 2.602811 7.435082 0.000000 5.931034 6.656496 6.525170 6.545075 2.357594 6.532740 0.000000 3.104357 2.585156 4.496106 3.024370 6.410134 2.423729 6.298881 0.000000 1.745846 4.296038 2.593446 2.608263 5.268107 2.711267 4.185188 3.342769 0.000000 2.725601 4.492512 3.845969 2.972697 4.188811 3.502153 3.690786 3.087334 1.394879 0.000000 2.725804 4.837406 2.943374 3.851603 5.349428 3.502183 3.691125 4.513520 1.395047 2.416094 0.000000 4.535601 5.638945 5.170165 5.189444 3.010996 5.196730 1.395434 5.126515 2.789754 2.415818 2.416072 0.000000 4.023861 5.182188 4.979409 4.347533 2.864077 4.700393 2.416214 4.133534 2.416131 1.394897 2.789956 1.394753 0.000000 4.023928 5.483758 4.320438 4.989826 4.389991 4.700329 2.416553 5.284426 2.416093 2.789698 1.394922 1.394910 2.416033 0.000000 2.714653 1.726684 3.883016 3.205126 6.867301 1.438099 6.310840 1.325136 3.101273 3.356015 4.012032 5.085533 4.402997 4.921266 0.000000 6.884636 7.332415 7.639669 7.289054 1.226809 7.453727 1.401071 6.797179 5.168925 4.353654 4.927853 2.514785 2.959360 3.753159 7.031745 0.000000 5.021189 1.715031 6.254968 5.295759 6.739063 3.843798 6.721034 2.339753 4.876808 4.565768 5.648420 5.843791 5.102054 6.089976 2.428101 7.080125 0.000000 4.424318 2.535764 5.803031 4.365333 6.317162 3.588940 6.519892 1.381177 4.361308 3.844658 5.398621 5.548559 4.545902 5.918403 2.211484 6.811089 1.379089 0.000000 8.270764 8.553717 8.920859 8.748859 2.382034 8.813068 2.409193 8.237702 6.532377 5.823692 6.098611 3.768816 4.436407 4.791485 8.404626 1.508167 8.328548 8.181354 0.000000 2.895406 4.565289 4.204639 2.628808 4.565945 3.592433 4.551486 2.599065 2.169752 1.085826 3.409895 3.389122 2.137428 3.875054 3.266102 4.983962 4.355273 3.358876 6.489180 0.000000 2.891622 5.130226 2.592848 4.201539 6.378635 3.573765 4.554983 5.098704 2.167921 3.408941 1.086288 3.391707 3.876030 2.140643 4.374223 5.866025 6.202337 6.063740 6.929739 4.323052 0.000000 4.828596 5.659045 5.899130 4.902987 2.184938 5.440142 2.719251 4.411150 3.364984 2.103295 3.868788 2.193601 1.081002 3.422161 4.937143 2.712084 5.248036 4.589808 4.212824 2.382002 4.955061 0.000000 4.872403 6.170267 4.927648 5.941308 4.927309 5.480901 2.663287 6.265969 3.395945 3.876732 2.146601 2.163291 3.406388 1.087108 5.780329 4.063679 6.899331 6.863592 4.800400 4.962137 2.447610 4.339020 0.000000 2.379453 2.848488 2.722560 3.482294 8.010248 1.027330 6.871907 3.299020 3.254109 4.232990 3.677514 5.578188 5.308764 4.877307 2.093093 7.898064 4.261739 4.300195 9.174490 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-47.0104 112.6007 -1441.8387 -1134.0985 -468.6106 23.5778 -38.7661 -31.1205 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 0 286.26599999999985 AuxInfo=1/0/N:19,13,14,10,11,18,17,16,12,9,15,8,7,6,5,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV: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/rA:30SSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;;s1;;;s1;s9;s9;s7;s10s12;s11s12;s2s6s8;s5s7;s2;s8s17;s16;s10;s11;s13;s14;s6;s7;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.361920 0.000000 1.631165 5.212683 0.000000 1.625974 4.327596 2.855415 0.000000 7.032511 9.648802 8.096835 7.309320 0.000000 2.047483 2.875667 2.892242 3.006965 7.674539 0.000000 6.067915 9.282874 6.742938 6.790800 2.349219 6.818618 0.000000 3.449586 2.698516 4.884072 3.451229 7.019356 2.399316 6.925695 0.000000 1.867740 5.622121 2.846421 2.850691 5.286515 3.046199 4.200714 3.860659 0.000000 2.826253 5.880478 4.124535 3.179518 4.251323 3.727961 3.767021 3.620573 1.404116 0.000000 2.810770 6.643022 3.073331 4.061557 5.385106 3.840781 3.725548 5.037933 1.405019 2.474652 0.000000 4.650632 7.975319 5.391694 5.405756 2.985782 5.473999 1.419072 5.709736 2.783027 2.448421 2.458049 0.000000 4.138137 7.123758 5.252032 4.552979 2.895293 4.933401 2.496180 4.693529 2.417866 1.408860 2.853494 1.423921 0.000000 4.118271 7.757861 4.467325 5.197746 4.387076 5.011431 2.425920 5.847791 2.405057 2.834109 1.405536 1.424484 2.467861 0.000000 2.908865 1.890503 4.056178 3.208355 7.854699 1.373266 7.394511 1.334431 3.828401 4.066788 4.867938 6.088593 5.277546 5.908817 0.000000 7.070601 9.999397 7.920964 7.583971 1.263592 7.757300 1.403408 7.471791 5.225390 4.473737 4.989990 2.543772 3.068675 3.776155 8.141476 0.000000 5.179043 1.784569 6.384584 4.830563 9.210880 3.879697 9.281423 2.367158 6.073050 5.909359 7.251984 8.074590 7.015703 8.170698 2.527329 9.762217 0.000000 4.665912 2.630416 6.082628 4.339335 7.857097 3.581042 8.063517 1.387044 5.185956 4.793200 6.406436 6.915612 5.790663 7.174666 2.263749 8.457306 1.391609 0.000000 8.476179 11.443574 9.203319 9.059527 2.443654 9.143033 2.465185 8.931720 6.612477 5.966603 6.186650 3.844271 4.571420 4.852315 9.579777 1.525917 11.217325 9.911687 0.000000 2.944526 5.360623 4.467796 2.784371 4.704843 3.697042 4.671177 3.025041 2.175264 1.093740 3.457372 3.447578 2.182193 3.927592 3.682470 5.170245 5.171242 4.019232 6.693613 0.000000 2.917681 6.755405 2.578723 4.351063 6.429083 3.905212 4.613000 5.550566 2.176241 3.457518 1.094158 3.460142 3.947286 2.188536 5.121946 5.943065 7.610400 6.929045 7.036331 4.347010 0.000000 5.007029 7.603395 6.239097 5.178881 2.173621 5.694855 2.739279 5.020299 3.417334 2.180958 3.944135 2.177858 1.090793 3.451561 5.822826 2.771816 7.243925 5.929544 4.286880 2.531289 5.038020 0.000000 4.976120 8.628408 5.042918 6.154908 4.897627 5.813701 2.639602 6.833328 3.402804 3.930984 2.165507 2.190561 3.461713 1.096882 6.809531 4.039866 9.134089 8.175878 4.812605 5.024467 2.518333 4.356770 0.000000 2.481317 2.929340 2.741415 3.503764 8.597386 1.035262 7.574521 3.287431 3.745515 4.625412 4.326512 6.232836 5.825129 5.584216 2.051602 8.598562 4.314425 4.308818 9.943920 4.654063 4.128809 6.647336 6.270767 0.000000 6.534023 9.881438 6.991631 7.408635 3.222200 7.284421 1.022446 7.646935 4.700440 4.522832 3.933097 2.074510 3.377592 2.530172 7.993524 2.066683 10.010041 8.842822 2.528683 5.504208 4.641457 3.744039 2.293483 7.948110 0.000000 6.227811 2.518863 7.401393 5.774161 10.074147 4.935020 10.274587 3.407265 7.146575 6.927970 8.337538 9.098094 8.000631 9.240329 3.599540 10.688346 1.087950 2.233992 12.135013 6.137044 8.695775 8.153833 10.208115 5.292433 11.025619 0.000000 5.408308 3.689187 6.917982 4.965144 7.557965 4.509295 8.078104 2.138475 5.664272 5.011729 6.904775 7.045577 5.827698 7.509248 3.266001 8.290569 2.199107 1.090634 9.721129 4.156891 7.551727 5.763281 8.533721 5.315330 8.925989 2.678842 0.000000 9.087333 11.723039 9.901284 9.666316 2.727281 9.555957 3.220776 9.166382 7.239761 6.508858 6.889234 4.528099 5.115376 5.588828 9.894690 2.152064 11.383523 10.059749 1.103018 7.158045 7.761123 4.704728 5.586609 10.386673 3.345293 12.253342 9.790519 0.000000 9.024573 12.130990 9.755482 9.474221 2.780161 9.859371 3.166378 9.592276 7.183122 6.480095 6.811241 4.474298 5.093888 5.506194 10.273778 2.154142 11.863230 10.538994 1.103997 7.147992 7.667636 4.717026 5.483854 10.673268 3.262526 12.769106 10.305820 1.775586 0.000000 8.613651 11.737446 9.162244 9.357323 3.365378 9.282622 2.576383 9.336800 6.752080 6.323111 6.103397 3.986276 4.990312 4.707621 9.856376 2.219342 11.661979 10.406141 1.103731 7.168400 6.826536 4.927071 4.421533 10.004105 2.186771 12.618478 10.312776 1.794929 1.794067 0.000000 0.5828882 0.1390228 0.1199288 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= 221 221 221 221 221 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 52433 LenC2= 8561 LenP2D= 26541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.07D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1609.67325700991 -1609.14816011689 0.525096893020 -1610.07538761259 -0.927227495698 -1610.20187585900 -0.126488246414 -1610.35514862603 -0.153272767026 -1610.38337690415 -0.028228278122 -1610.38783755776 -0.004460653613 -1610.38828158544 -0.000444027678 -1610.38834448559 -0.000062900145 -1610.38834693305 -0.000002447460 -1610.38823408331 0.000112849740 -1610.38823347845 0.000000604857 -1610.38823460052 -0.000001122072 -1610.38823479658 -0.000000196062 -1610.38823483323 -0.000000036650 -1610.38823483493 -0.000000001702 -1610.38823483512 -0.000000000190 -1610.38823483521 -0.000000000083 -1610.38823483517 0.000000000043 -1610.38823484 19 1.606799642073e+03 -7.210922808059e+03 2.284540314454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25829488e+00 -1.12386007e+00 2.73149334e+00 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 16 16 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 1 1 -0.046373755 -0.066383761 0.032935016 0.008879101 0.001404275 0.065921579 0.034158691 0.145140512 0.078668256 0.037101014 -0.022929108 -0.151185810 0.023665380 -0.021838484 -0.038782891 0.016999378 -0.063213839 0.034107102 -0.003480710 0.000968162 0.002953933 0.001746563 0.004412154 -0.006559791 -0.040139592 -0.013630538 0.006104417 -0.000773901 -0.002331720 -0.007226316 0.000581155 0.005808218 0.010814214 -0.010720684 -0.010291183 -0.006827312 0.017005143 -0.006525753 -0.017245240 0.004426418 0.008830658 0.008967225 0.013911571 0.053144080 -0.026784262 -0.022355329 0.016838827 0.032024226 -0.007592286 -0.026831485 -0.020030694 -0.005430831 -0.008867515 -0.007241119 -0.005161532 0.000214350 0.001921650 0.006120356 0.000086500 -0.002798564 0.004573099 0.005103733 0.001207582 -0.010385869 -0.003206889 0.000801123 -0.003760500 0.002595164 0.004568022 0.002238254 0.005820286 -0.003868547 -0.004537633 0.000431120 0.002298853 0.000735836 -0.003685143 0.001304206 -0.001233043 -0.003214317 -0.004484142 -0.003201646 -0.001677772 0.008054766 -0.001003810 -0.002094901 -0.002068878 -0.005990840 0.005924370 0.002451394 0.151185810 0.030533104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1610.47513185170 -1610.47514100048 -0.000009148780 -1610.47513924729 0.000001753197 -1610.47514106897 -0.000001821685 -1610.47514111903 -0.000000050056 -1610.47514112773 -0.000000008697 -1610.47514112989 -0.000000002161 -1610.47514113002 -0.000000000130 -1610.47514113006 -0.000000000041 -1610.47514113 9 1.604641569805e+03 -6.986627613720e+03 2.174435601790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.295994 -88.132711 -18.780323 -18.778648 -18.759125 -14.068925 -14.049818 -14.020527 -10.031223 -10.007199 -9.986448 -9.965566 -9.951359 -9.949082 -9.944568 -9.941074 -9.939196 -9.927240 -9.923379 -7.887908 -7.733862 -5.908161 -5.905834 -5.904671 -5.755284 -5.751460 -5.745725 -0.979080 -0.974443 -0.912422 -0.891288 -0.889173 -0.840392 -0.809964 -0.744645 -0.732499 -0.711200 -0.691512 -0.669918 -0.641291 -0.599446 -0.578034 -0.564006 -0.541832 -0.520519 -0.514871 -0.478687 -0.474381 -0.453850 -0.448813 -0.433265 -0.427810 -0.426034 -0.420618 -0.406192 -0.400264 -0.395156 -0.391332 -0.380625 -0.374709 -0.370136 -0.364816 -0.340438 -0.339748 -0.337309 -0.299011 -0.284818 -0.278177 -0.263516 -0.259208 -0.258572 -0.253040 -0.249199 -0.241270 -0.225824 -0.225371 -0.206546 -0.137101 -0.088211 -0.066026 -0.057334 -0.047889 -0.033797 -0.018976 -0.002032 0.008438 0.010749 0.026859 0.033818 0.073512 0.076187 0.081218 0.095448 0.111456 0.122449 0.125852 0.133202 0.141143 0.146637 0.150943 0.154306 0.169684 0.177779 0.184963 0.204408 0.224256 0.230008 0.245404 0.249584 0.253841 0.256559 0.261392 0.270825 0.282843 0.284318 0.290800 0.295335 0.304799 0.311559 0.319785 0.321085 0.326449 0.333064 0.339273 0.352808 0.359144 0.359453 0.366338 0.368556 0.374365 0.381406 0.393175 0.404246 0.412002 0.419162 0.423015 0.425072 0.435904 0.444089 0.466202 0.470023 0.486197 0.488527 0.504237 0.530615 0.538702 0.553307 0.562820 0.579473 0.582057 0.588166 0.597786 0.602318 0.610926 0.618589 0.631646 0.643024 0.646208 0.671864 0.682353 0.703002 0.729254 0.750048 0.753813 0.766288 0.769420 0.777075 0.795349 0.805421 0.809603 0.811888 0.828443 0.849311 0.857126 0.879981 0.907461 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0.12226 0.16056 0.25353 1.17443 0.81429 0.77451 0.40230 0.88921 0.87214 0.82781 0.10486 0.10218 0.19139 1.17418 0.81432 0.72643 0.72020 0.87044 0.93936 0.93043 0.15244 0.22989 0.22038 0.50516 0.21082 0.50639 0.20659 0.50229 0.17717 0.51369 0.25363 0.48831 0.19955 0.49616 0.19531 0.50441 0.22241 0.51072 0.22704 0.50282 0.23265 0.50258 0.23436 0.51086 0.27395 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 30 S S 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 H H 0.928804 0.262199 -0.532173 -0.494082 -0.243754 -0.437584 -0.455067 0.000953 -0.083113 -0.180587 -0.223433 0.503349 -0.327964 -0.424450 -0.135491 0.231142 -0.480664 -0.153119 -0.778085 0.284016 0.287020 0.320539 0.232680 0.312138 0.308531 0.273177 0.262241 0.264527 0.263066 0.215184 0.00000 -1.72769224e+00 -1.95716000e-01 1.46630546e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3914 -0.4975 3.7270 5.7812 -96.7112 -122.7220 -129.3131 -28.2311 -6.8779 7.9111 19.5376 -6.4732 -13.0643 -28.2311 -6.8779 7.9111 -267.0528 -26.8080 -22.1163 -29.5318 7.6914 64.6273 -58.7497 21.9648 -14.3658 13.7726 -7562.3188 -2041.4346 -530.9066 194.2418 -307.0917 365.2950 4.6606 -103.9269 -44.9077 -1701.1658 -1602.1487 -441.2340 20.2050 -141.1097 213.6379 0 -1610.4751411 7.495E-9 9.583E-6 14.5257086,-4.8126937,-9.7130149,-20.989136,-5.1135539,5.8817007 C01[X(C11H11N3O3S2)] -1.7276922 -0.195716 1.4663055 @ -0.000020651 -0.000010677 0.000017099 -0.000024185 0.000023740 0.000005557 0.000004375 0.000016802 0.000004159 0.000009368 -0.000004752 -0.000016294 -0.000002355 -0.000002757 0.000001129 0.000010693 -0.000010653 -0.000008906 -0.000004080 -0.000012082 -0.000005057 -0.000012820 0.000010936 -0.000005337 -0.000001250 0.000005822 0.000007647 0.000005260 -0.000004037 -0.000000917 0.000002148 0.000008653 -0.000011681 0.000002126 0.000002978 0.000002025 -0.000008507 0.000001953 -0.000000265 -0.000006091 -0.000006708 0.000001785 0.000044745 -0.000009305 -0.000003405 0.000014139 0.000011036 0.000000988 -0.000012684 -0.000015907 -0.000010060 0.000009441 -0.000005261 0.000002935 0.000002231 0.000019860 -0.000007187 0.000000172 -0.000002551 0.000001504 -0.000000511 0.000000297 0.000001955 0.000001741 -0.000003695 0.000001551 -0.000000106 0.000001415 -0.000000550 -0.000009542 0.000006906 0.000006689 -0.000003284 -0.000001305 0.000002048 0.000005200 0.000004696 0.000001410 -0.000000081 0.000001504 -0.000001251 -0.000008442 -0.000009059 0.000005830 0.000003635 -0.000010398 0.000000895 -0.000000685 -0.000007450 0.000005703 286.26599999999985 AuxInfo=1/0/N:19,13,14,10,11,18,17,16,12,9,15,8,7,6,5,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV: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/rA:30SSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;;s1;;;s1;s9;s9;s7;s10s12;s11s12;s2s6s8;s5s7;s2;s8s17;s16;s10;s11;s13;s14;s6;s7;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000067183 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H11N3O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.26599999999985 0 1 AuxInfo=1/0/N:19,13,14,10,11,18,17,16,12,9,15,8,7,6,5,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV: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/rA:30SSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;;s1;;;s1;s9;s9;s7;s10s12;s11s12;s2s6s8;s5s7;s2;s8s17;s16;s10;s11;s13;s14;s6;s7;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7984.inp" -scrdir="/scratch/" chk=000067183-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 000067183 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 32 32 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 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 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 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 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| 0.000080 0.000028 0.099091 0.031305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.133166e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1597.0753090126 228 524 228 77 77 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 30 30 30 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 0 286.26599999999985 AuxInfo=1/0/N:19,13,14,10,11,18,17,16,12,9,15,8,7,6,5,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV: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/rA:30SSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;;s1;;;s1;s9;s9;s7;s10s12;s11s12;s2s6s8;s5s7;s2;s8s17;s16;s10;s11;s13;s14;s6;s7;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.361920 0.000000 1.631166 5.212684 0.000000 1.625973 4.327596 2.855415 0.000000 7.032511 9.648801 8.096835 7.309320 0.000000 2.047484 2.875667 2.892243 3.006965 7.674538 0.000000 6.067914 9.282874 6.742938 6.790800 2.349219 6.818618 0.000000 3.449587 2.698516 4.884073 3.451230 7.019356 2.399315 6.925695 0.000000 1.867740 5.622120 2.846421 2.850691 5.286515 3.046199 4.200714 3.860659 0.000000 2.826252 5.880477 4.124536 3.179518 4.251323 3.727961 3.767021 3.620572 1.404116 0.000000 2.810769 6.643021 3.073331 4.061556 5.385106 3.840780 3.725548 5.037933 1.405018 2.474652 0.000000 4.650631 7.975319 5.391694 5.405756 2.985782 5.473999 1.419072 5.709736 2.783026 2.448421 2.458049 0.000000 4.138137 7.123757 5.252032 4.552979 2.895293 4.933401 2.496180 4.693529 2.417866 1.408860 2.853494 1.423922 0.000000 4.118271 7.757861 4.467325 5.197746 4.387076 5.011431 2.425920 5.847791 2.405057 2.834109 1.405536 1.424484 2.467861 0.000000 2.908865 1.890502 4.056179 3.208355 7.854700 1.373266 7.394511 1.334432 3.828401 4.066788 4.867937 6.088594 5.277545 5.908818 0.000000 7.070600 9.999397 7.920964 7.583971 1.263591 7.757300 1.403409 7.471791 5.225390 4.473737 4.989990 2.543773 3.068675 3.776155 8.141477 0.000000 5.179043 1.784568 6.384584 4.830562 9.210880 3.879697 9.281423 2.367158 6.073050 5.909359 7.251984 8.074590 7.015703 8.170698 2.527329 9.762218 0.000000 4.665912 2.630415 6.082629 4.339336 7.857097 3.581042 8.063517 1.387044 5.185956 4.793200 6.406436 6.915612 5.790662 7.174666 2.263749 8.457306 1.391610 0.000000 8.476179 11.443574 9.203320 9.059528 2.443654 9.143034 2.465185 8.931720 6.612477 5.966604 6.186651 3.844272 4.571421 4.852316 9.579778 1.525918 11.217326 9.911687 0.000000 2.944526 5.360623 4.467796 2.784371 4.704842 3.697042 4.671177 3.025042 2.175264 1.093740 3.457371 3.447578 2.182193 3.927592 3.682470 5.170244 5.171242 4.019232 6.693613 0.000000 2.917681 6.755405 2.578723 4.351062 6.429082 3.905212 4.613000 5.550566 2.176240 3.457518 1.094158 3.460141 3.947286 2.188536 5.121946 5.943065 7.610400 6.929045 7.036331 4.347010 0.000000 5.007028 7.603395 6.239098 5.178881 2.173621 5.694855 2.739280 5.020299 3.417334 2.180958 3.944135 2.177858 1.090793 3.451561 5.822826 2.771816 7.243926 5.929545 4.286880 2.531289 5.038019 0.000000 4.976120 8.628408 5.042918 6.154907 4.897627 5.813701 2.639602 6.833328 3.402804 3.930984 2.165508 2.190561 3.461713 1.096882 6.809531 4.039866 9.134090 8.175879 4.812605 5.024466 2.518333 4.356770 0.000000 2.481317 2.929340 2.741415 3.503764 8.597386 1.035262 7.574521 3.287431 3.745515 4.625412 4.326512 6.232836 5.825129 5.584216 2.051602 8.598563 4.314425 4.308818 9.943920 4.654063 4.128809 6.647336 6.270768 0.000000 6.534023 9.881438 6.991631 7.408634 3.222200 7.284421 1.022446 7.646935 4.700440 4.522832 3.933097 2.074510 3.377593 2.530172 7.993524 2.066683 10.010041 8.842822 2.528684 5.504208 4.641457 3.744039 2.293483 7.948110 0.000000 6.227811 2.518863 7.401393 5.774161 10.074146 4.935020 10.274587 3.407265 7.146575 6.927969 8.337537 9.098094 8.000630 9.240328 3.599540 10.688345 1.087950 2.233991 12.135013 6.137044 8.695775 8.153833 10.208115 5.292433 11.025619 0.000000 5.408308 3.689187 6.917983 4.965145 7.557965 4.509295 8.078104 2.138475 5.664272 5.011729 6.904775 7.045576 5.827697 7.509248 3.266001 8.290569 2.199107 1.090634 9.721129 4.156892 7.551727 5.763282 8.533721 5.315330 8.925989 2.678842 0.000000 9.087333 11.723039 9.901284 9.666316 2.727281 9.555957 3.220776 9.166382 7.239760 6.508859 6.889234 4.528099 5.115376 5.588828 9.894690 2.152063 11.383524 10.059749 1.103018 7.158045 7.761123 4.704728 5.586609 10.386673 3.345293 12.253342 9.790519 0.000000 9.024572 12.130990 9.755482 9.474222 2.780161 9.859371 3.166379 9.592276 7.183122 6.480096 6.811241 4.474298 5.093888 5.506194 10.273778 2.154142 11.863231 10.538995 1.103998 7.147992 7.667636 4.717026 5.483854 10.673269 3.262526 12.769106 10.305820 1.775587 0.000000 8.613651 11.737446 9.162244 9.357323 3.365379 9.282622 2.576383 9.336800 6.752080 6.323111 6.103398 3.986276 4.990312 4.707621 9.856376 2.219342 11.661980 10.406142 1.103732 7.168400 6.826536 4.927071 4.421533 10.004105 2.186771 12.618477 10.312776 1.794929 1.794068 0.000000 C11H11N3O3S2 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 0 286.26599999999985 AuxInfo=1/0/N:19,13,14,10,11,18,17,16,12,9,15,8,7,6,5,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV: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/rA:30SSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;;s1;;;s1;s9;s9;s7;s10s12;s11s12;s2s6s8;s5s7;s2;s8s17;s16;s10;s11;s13;s14;s6;s7;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5828882 0.1390228 0.1199288 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= 10440 NPrTT= 52433 LenC2= 8561 LenP2D= 26541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.07D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1609.72847003350 -1609.80130173603 -0.072831702525 -1607.82088073779 1.980420998237 -1609.81386364804 -1.992982910244 -1609.89536538732 -0.081501739287 -1610.40633962230 -0.510974234976 -1610.43754624134 -0.031206619037 -1610.45841490538 -0.020868664049 -1610.47234337839 -0.013928473003 -1610.47463644227 -0.002293063886 -1610.47497190431 -0.000335462037 -1610.47503894592 -0.000067041612 -1610.47505975420 -0.000020808281 -1610.47507077256 -0.000011018357 -1610.47507327393 -0.000002501367 -1610.47511983341 -0.000046559479 -1610.47511933674 0.000000496671 -1610.47511999946 -0.000000662722 -1610.47512004878 -0.000000049319 -1610.47512027732 -0.000000228546 -1610.47512028884 -0.000000011514 -1610.47512029162 -0.000000002786 -1610.47512029173 -0.000000000107 -1610.47512029181 -0.000000000078 -1610.47512029178 0.000000000031 -1610.47512029 25 1.604641762620e+03 -6.986628290867e+03 2.174436098943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 402653184 MDV= 61700844 LenX= 61700844 LenY= 61648419 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788218. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.25D-14 1.08D-09 XBig12= 1.01D+03 1.94D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.25D-14 1.08D-09 XBig12= 4.79D+02 3.94D+00. 90 vectors produced by pass 2 Test12= 1.25D-14 1.08D-09 XBig12= 3.44D+00 2.88D-01. 90 vectors produced by pass 3 Test12= 1.25D-14 1.08D-09 XBig12= 4.49D-03 9.83D-03. 82 vectors produced by pass 4 Test12= 1.25D-14 1.08D-09 XBig12= 1.46D-06 1.23D-04. 19 vectors produced by pass 5 Test12= 1.25D-14 1.08D-09 XBig12= 1.50D-10 1.05D-06. 3 vectors produced by pass 6 Test12= 1.25D-14 1.08D-09 XBig12= 1.39D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 464 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.825 21.126 224.031 -2.752 -21.141 117.265 598.961 79.875 626.862 -0.458 -76.703 288.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1902.300S Fri Jun 2 03:24:22 2017 -88.29600 -88.13270 -18.78033 -18.77865 -18.75913 -14.06892 -14.04981 -14.02051 -10.03123 -10.00719 -9.98644 -9.96557 -9.95135 -9.94907 -9.94456 -9.94107 -9.93919 -9.92723 -9.92338 -7.88791 -7.73385 -5.90816 -5.90584 -5.90467 -5.75527 -5.75145 -5.74571 -0.97908 -0.97444 -0.91242 -0.89129 -0.88917 -0.84038 -0.80996 -0.74464 -0.73250 -0.71120 -0.69151 -0.66991 -0.64129 -0.59945 -0.57803 -0.56400 -0.54183 -0.52051 -0.51487 -0.47869 -0.47437 -0.45385 -0.44881 -0.43326 -0.42781 -0.42603 -0.42062 -0.40619 -0.40026 -0.39515 -0.39133 -0.38062 -0.37470 -0.37013 -0.36482 -0.34043 -0.33974 -0.33731 -0.29901 -0.28481 -0.27818 -0.26351 -0.25920 -0.25857 -0.25304 -0.24920 -0.24125 -0.22583 -0.22537 -0.20654 -0.13710 -0.08821 -0.06602 -0.05733 -0.04789 -0.03379 -0.01897 -0.00203 0.00845 0.01074 0.02686 0.03383 0.07353 0.07620 0.08122 0.09546 0.11147 0.12246 0.12585 0.13322 0.14115 0.14664 0.15094 0.15432 0.16971 0.17781 0.18499 0.20443 0.22430 0.23002 0.24546 0.24960 0.25389 0.25658 0.26143 0.27090 0.28293 0.28435 0.29082 0.29543 0.30484 0.31158 0.31980 0.32112 0.32651 0.33304 0.33926 0.35283 0.35916 0.35946 0.36638 0.36858 0.37442 0.38143 0.39318 0.40423 0.41197 0.41917 0.42302 0.42507 0.43587 0.44409 0.46618 0.46999 0.48620 0.48852 0.50424 0.53059 0.53871 0.55329 0.56283 0.57946 0.58205 0.58814 0.59782 0.60231 0.61092 0.61859 0.63170 0.64306 0.64618 0.67188 0.68238 0.70298 0.72923 0.75006 0.75381 0.76628 0.76942 0.77709 0.79536 0.80542 0.80963 0.81188 0.82846 0.84932 0.85711 0.87998 0.90744 0.91854 0.92537 0.93780 0.95288 0.97500 0.99125 1.02930 1.03749 1.05173 1.06574 1.09395 1.11022 1.12214 1.18326 1.19839 1.23301 1.28399 1.30010 1.34529 1.38145 1.40365 1.42423 1.45797 1.56179 1.66240 5.06086 5.07459 5.07961 5.09285 5.13149 5.17667 7.33979 7.38851 22.25860 22.34576 22.38704 22.42194 22.52102 22.54742 22.59084 22.59996 22.60281 22.69216 22.75357 31.45678 31.46770 31.49470 41.41109 41.43205 41.52187 191.58357 191.63389 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 30 S S 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 H H 0.928774 0.262165 -0.532149 -0.494067 -0.243748 -0.437642 -0.455201 0.000813 -0.083254 -0.180523 -0.223328 0.503594 -0.328035 -0.424551 -0.135302 0.231154 -0.480611 -0.153070 -0.778089 0.283974 0.286964 0.320574 0.232729 0.312134 0.308545 0.273161 0.262214 0.264528 0.263058 0.215188 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 S S O O O N N N C C C C C C C C C C C 0.928774 0.262165 -0.532149 -0.494067 -0.243748 -0.125509 -0.146656 0.000813 -0.083254 0.103451 0.063637 0.503594 -0.007462 -0.191821 -0.135302 0.231154 -0.207450 0.109143 -0.035314 0.00000 1.63462600e+00 -2.95638928e-01 -1.55389256e+00 3.39824589e+02 2.11259399e+01 2.24030951e+02 -2.75160002e+00 -2.11410637e+01 1.17265330e+02 -7.5345 -2.8500 -0.0009 0.0017 0.0018 1.3896 14.3496 22.5035 33.0813 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 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|A|A|A 12.7919 22.4778 33.0579 36.2344 53.7586 70.2639 75.8296 99.3125 101.4138 145.7447 168.8666 175.7936 184.6788 210.9031 294.7755 302.9103 326.5373 343.5765 374.3920 383.5498 410.7386 412.2662 443.7394 499.0775 525.6590 533.3449 547.5113 590.1660 596.1136 616.9581 625.6488 653.0962 674.3655 706.4141 728.1543 731.2931 778.7579 810.7984 824.5731 832.0143 841.8378 858.7013 873.8991 929.6715 945.2083 964.0431 984.2343 993.5122 994.2558 1002.8071 1040.1417 1053.3769 1074.3638 1124.5347 1185.1372 1214.5984 1219.5312 1263.6779 1265.2193 1297.8398 1300.6076 1370.9409 1390.9091 1408.2906 1423.4205 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