Gaussian 09 GINC-KIMIK2022 CBGUSER 000229982 EM64L-G09RevD.01 4-Jan-2018 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 204.1654999999999 0 1 AuxInfo=1/0/N:12,14,9,8,11,13,10,6,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1/rA:22SO1O1NNN2NC3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s4s5;s6s8;s1s4s6;s2s7s9;s4;s3s5s7;s1;s5;s12;s12;s12;s7;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8912.inp" -scrdir="/scratch/" chk=000229982.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 000229982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 12 12 12 14 14 14 10 14 11 13 8 10 12 8 13 15 9 10 11 13 19 9 11 16 17 18 20 21 22 1.7383 1.8011 1.2042 1.2142 1.3945 1.4296 1.4645 1.392 1.4374 1.0185 1.3992 1.3389 1.4607 1.4081 1.0326 1.4215 1.4504 1.1094 1.1019 1.1094 1.1004 1.1004 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 10 8 8 13 9 11 11 13 4 4 5 6 6 8 1 1 4 2 2 7 4 4 4 16 16 17 3 3 5 1 1 1 20 20 21 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 10 12 12 13 15 15 10 13 19 19 5 9 9 8 11 11 4 6 6 7 9 9 16 17 18 17 18 18 5 7 7 20 21 22 21 22 22 102.3038 105.3875 128.0909 126.5216 118.8723 122.3938 118.7339 105.7301 127.4528 116.6345 115.9127 130.3267 106.7339 122.9394 109.8934 127.9365 122.1701 120.119 127.6259 112.255 116.4111 132.0112 111.5777 110.4893 111.9453 110.4937 107.9752 107.8355 107.9586 118.7972 124.215 116.9877 111.8833 111.883 108.1514 106.9814 108.9386 108.9379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 10 10 12 12 8 8 12 12 8 8 8 10 10 10 13 13 15 15 8 8 15 15 10 10 9 9 13 13 19 19 11 11 19 19 4 4 5 5 6 6 8 8 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 14 14 14 8 8 8 8 10 10 10 10 12 12 12 12 12 12 8 8 8 8 13 13 13 13 9 9 10 10 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 11 4 6 20 21 22 5 9 5 9 1 6 1 6 16 17 18 16 17 18 4 9 4 9 3 7 3 7 8 11 1 4 2 9 2 9 3 5 3 5 6 11 6 11 2 7 2 7 -179.9402 0.0455 60.0485 -59.9849 -179.9677 -179.9836 -0.008 0.0779 -179.9466 179.9977 0.01 -0.0625 179.9498 -120.1862 0.1944 120.5569 59.8875 -179.7318 -59.3693 179.9793 0.0073 0.0064 -179.9657 -179.9345 -0.0191 0.0395 179.9548 0.0021 179.987 -179.994 -0.0074 -179.9922 -0.0269 0.0034 179.9687 179.9415 0.0312 -0.0542 -179.9645 0.004 -179.9819 179.9818 -0.0042 -0.013 -179.9711 179.9703 0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4969 LenP2D= 16724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.46D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00837 0.01109 0.01186 0.01226 0.01250 0.01304 0.01419 0.01518 0.01563 0.01585 0.01626 0.01694 0.01735 0.01917 0.07366 0.07430 0.09535 0.10430 0.10583 0.15529 0.16000 0.16000 0.16000 0.16008 0.16130 0.16176 0.19943 0.23129 0.23737 0.24883 0.25000 0.25000 0.25000 0.25060 0.25104 0.27049 0.28789 0.30198 0.32661 0.32666 0.33475 0.33641 0.33683 0.34009 0.35159 0.36381 0.37005 0.38643 0.39329 0.40659 0.42728 0.42988 0.43435 0.44628 0.45897 0.47487 0.55178 0.87858 1.00544 RFO step: Lambda=-1.83330935D-06. 1 2 3 0.00121291 0.00000271 0.00000000 0.00000307 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.41008 3.56060 2.37678 2.38242 2.62729 2.68453 2.77478 2.61498 2.67978 1.92912 2.66121 2.52338 2.74260 2.65052 1.93710 2.65675 2.74829 2.08571 2.08275 2.08568 2.07539 2.07539 2.07935 1.70224 1.83680 2.24675 2.19963 2.09829 2.17009 2.01481 1.83176 2.27265 2.00471 2.00582 2.24532 1.86856 2.16930 1.91976 2.26291 2.10052 2.10044 2.21485 1.96790 2.08887 2.25848 1.93584 1.92736 1.92426 1.92681 1.89125 1.90241 1.89092 2.12376 2.16965 1.98977 1.90562 1.90568 1.84034 1.91963 1.94521 1.94521 3.14086 -0.00108 1.04940 -1.04992 3.14132 -3.14142 0.00013 0.00001 3.14156 3.14150 0.00020 0.00006 -3.14123 -2.08380 0.00566 2.09436 1.05760 -3.13612 -1.04742 -3.14133 0.00031 0.00069 -3.14085 -3.13973 -0.00078 0.00147 3.14042 0.00052 -3.14137 3.14147 -0.00045 -3.14119 -0.00119 0.00037 3.14037 3.14020 0.00134 -0.00136 -3.14022 -0.00041 3.14145 3.14114 -0.00018 -0.00094 -3.14075 3.14032 0.00051 -0.00030 0.00015 -0.00029 -0.00057 0.00001 0.00003 -0.00011 0.00016 0.00000 -0.00001 -0.00007 0.00015 -0.00012 0.00017 0.00000 -0.00012 0.00008 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00018 0.00013 -0.00008 -0.00005 0.00005 -0.00008 0.00003 0.00009 0.00000 0.00009 -0.00010 0.00010 -0.00004 -0.00006 0.00004 -0.00008 0.00004 0.00011 0.00011 -0.00021 0.00013 -0.00015 0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00008 -0.00002 -0.00006 -0.00005 -0.00005 0.00000 0.00001 0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00008 0.00004 -0.00007 0.00004 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00005 -0.00002 0.00005 0.00006 -0.00006 0.00006 -0.00006 0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 0.00006 -0.00002 0.00047 0.00097 0.00020 0.00015 0.00011 -0.00009 0.00000 0.00007 -0.00020 -0.00001 0.00015 -0.00007 -0.00047 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00009 -0.00009 -0.00007 -0.00007 0.00011 0.00004 -0.00014 -0.00011 0.00008 0.00002 0.00006 -0.00022 0.00006 0.00017 0.00006 -0.00008 0.00002 -0.00004 0.00025 -0.00021 0.00015 -0.00012 -0.00003 -0.00016 -0.00014 0.00030 -0.00012 0.00005 -0.00012 0.00004 0.00012 0.00004 -0.00005 -0.00017 0.00022 -0.00046 -0.00046 -0.00014 0.00034 0.00033 0.00033 -0.00003 -0.00002 -0.00008 0.00006 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 0.00004 -0.00009 0.00004 -0.00003 0.00000 0.00001 0.00003 -0.00001 0.00006 -0.00001 0.00006 0.00006 -0.00007 0.00006 -0.00006 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00004 0.00006 -0.00002 -0.00172 0.00093 -0.00055 -0.00100 -0.00016 -0.00007 -0.00010 0.00053 0.00008 -0.00008 -0.00059 0.00039 -0.00070 0.00056 -0.00003 -0.00008 0.00018 0.00011 -0.00006 0.00010 0.00001 0.00001 -0.00005 0.00030 0.00010 -0.00010 0.00000 0.00015 -0.00080 0.00065 0.00014 -0.00024 0.00094 -0.00070 0.00052 0.00000 -0.00052 0.00007 -0.00038 0.00031 0.00018 0.00013 -0.00031 0.00064 -0.00084 0.00021 0.00018 0.00000 0.00012 0.00008 -0.00042 0.00003 0.00012 -0.00019 0.00009 -0.00041 -0.00040 -0.00043 0.00010 0.00054 0.00054 -0.00053 0.00033 -0.00015 0.00022 0.00003 -0.00019 0.00003 -0.00033 -0.00011 -0.00009 -0.00083 0.00005 -0.00069 0.00054 0.00075 0.00087 0.00037 0.00058 0.00070 -0.00010 -0.00036 -0.00048 -0.00074 -0.00489 0.00185 -0.00454 0.00220 -0.00120 -0.00034 0.00045 0.00125 -0.00103 0.00344 -0.00118 0.00328 0.00324 -0.00370 0.00340 -0.00354 0.00072 -0.00005 0.00093 0.00016 0.00268 -0.00235 0.00362 -0.00141 -0.00126 0.00190 -0.00035 -0.00084 -0.00005 -0.00016 -0.00010 0.00059 -0.00012 -0.00009 -0.00044 0.00033 -0.00117 0.00057 -0.00002 -0.00003 0.00019 0.00010 -0.00004 0.00009 -0.00009 -0.00009 -0.00012 0.00023 0.00021 -0.00007 -0.00014 0.00004 -0.00072 0.00068 0.00020 -0.00046 0.00099 -0.00054 0.00058 -0.00009 -0.00050 0.00002 -0.00013 0.00010 0.00033 0.00001 -0.00034 0.00047 -0.00099 0.00051 0.00006 0.00006 -0.00001 0.00012 -0.00030 0.00007 0.00006 -0.00036 0.00030 -0.00087 -0.00086 -0.00057 0.00044 0.00087 0.00087 -0.00056 0.00031 -0.00023 0.00028 0.00002 -0.00019 0.00003 -0.00035 -0.00013 -0.00009 -0.00085 0.00006 -0.00069 0.00056 0.00078 0.00090 0.00037 0.00059 0.00071 -0.00010 -0.00036 -0.00049 -0.00075 -0.00498 0.00188 -0.00463 0.00224 -0.00123 -0.00034 0.00046 0.00127 -0.00104 0.00349 -0.00120 0.00334 0.00331 -0.00376 0.00346 -0.00361 0.00074 -0.00005 0.00095 0.00016 0.00271 -0.00239 0.00367 -0.00143 3.40883 3.56249 2.37643 2.38158 2.62724 2.68437 2.77469 2.61558 2.67966 1.92903 2.66077 2.52371 2.74143 2.65109 1.93708 2.65671 2.74848 2.08581 2.08270 2.08577 2.07530 2.07530 2.07923 1.70247 1.83701 2.24668 2.19949 2.09833 2.16937 2.01549 1.83195 2.27220 2.00571 2.00528 2.24591 1.86847 2.16881 1.91978 2.26278 2.10062 2.10077 2.21486 1.96756 2.08934 2.25749 1.93635 1.92742 1.92432 1.92680 1.89137 1.90212 1.89099 2.12382 2.16929 1.99007 1.90475 1.90482 1.83977 1.92007 1.94608 1.94607 3.14029 -0.00077 1.04917 -1.04964 3.14134 3.14157 0.00017 -0.00034 3.14144 3.14140 -0.00064 0.00012 3.14126 -2.08323 0.00645 2.09526 1.05797 -3.13553 -1.04671 -3.14143 -0.00005 0.00020 3.14158 3.13847 0.00110 -0.00316 -3.14053 -0.00070 3.14147 -3.14126 0.00083 3.14095 0.00231 -0.00083 -3.13947 -3.13968 -0.00243 0.00211 3.13935 0.00033 3.14140 -3.14109 -0.00002 0.00177 3.14005 -3.13919 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000566 0.000093 0.006430 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.902891e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 12 12 12 14 14 14 10 14 11 13 8 10 12 8 13 15 9 10 11 13 19 9 11 16 17 18 20 21 22 1.8045 1.8842 1.2577 1.2607 1.3903 1.4206 1.4684 1.3838 1.4181 1.0208 1.4083 1.3353 1.4513 1.4026 1.0251 1.4059 1.4543 1.1037 1.1021 1.1037 1.0982 1.0983 1.1003 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 8 10 8 8 13 9 11 11 13 4 4 5 6 6 8 1 1 4 2 2 7 4 4 4 16 16 17 3 3 5 1 1 1 20 20 21 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 10 12 12 13 15 15 10 13 19 19 5 9 9 8 11 11 4 6 6 7 9 9 16 17 18 17 18 18 5 7 7 20 21 22 21 22 22 97.5311 105.2409 128.7294 126.0297 120.2231 124.3367 115.4402 104.952 130.2134 114.8615 114.9251 128.6475 107.0606 124.2919 109.9942 129.655 120.3508 120.3464 126.9013 112.7523 119.6832 129.4013 110.9154 110.4295 110.252 110.3982 108.3606 109.0002 108.3416 121.6828 124.3116 114.0055 109.1842 109.1873 105.4435 109.9867 111.4522 111.4521 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 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 14 14 10 10 10 10 10 12 12 8 8 12 12 8 8 8 10 10 10 13 13 15 15 8 8 15 15 10 10 9 9 13 13 19 19 11 11 19 19 4 4 5 5 6 6 8 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 14 14 14 8 8 8 8 10 10 10 10 12 12 12 12 12 12 8 8 8 8 13 13 13 13 9 9 10 10 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 4 6 20 21 22 5 9 5 9 1 6 1 6 16 17 18 16 17 18 4 9 4 9 3 7 3 7 8 11 1 4 2 9 2 9 3 5 3 5 6 11 6 11 2 7 2 179.9578 -0.0621 60.1264 -60.1559 179.9845 180.0101 0.0077 0.0008 179.9984 179.9945 0.0117 0.0034 180.0207 -119.3927 0.3245 119.9981 60.5962 -179.6865 -60.0129 -179.9849 0.0179 0.0398 180.0426 180.1068 -0.0449 0.0842 -180.0674 0.03 180.0127 -180.007 -0.0256 180.0229 -0.068 0.021 -180.0699 -180.0798 0.0765 -0.0779 180.0784 -0.0236 179.9919 -180.0259 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0.00206 -0.02774 0.01433 0.00016 0.06212 -0.00189 0.00129 0.02411 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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1.22743 0.97670 1.00805 1.08388 0.78925 1.79021 1.79659 1.81132 0.21166 0.21038 0.20887 0.60292 0.68769 0.86525 0.29590 0.47031 0.92824 1.13243 0.85923 0.97244 0.83784 1.31483 1.07428 1.02678 0.42946 0.18607 0.35603 1.13243 0.85927 0.97091 0.82810 1.10369 1.25057 1.06471 0.23848 0.38536 0.37959 1.15918 0.83106 0.82457 0.70273 0.95445 0.97137 1.15971 0.07083 0.08044 0.41497 1.15910 0.83118 0.82315 0.72445 0.94814 0.98725 1.19597 0.07621 0.19946 0.47278 1.15977 0.83027 0.88460 0.77122 0.92850 1.09237 0.89743 -0.04980 0.17957 0.28803 1.15925 0.83106 0.83271 0.73821 0.98713 0.95313 1.15798 0.19088 0.09787 0.48426 1.17426 0.81416 0.76121 0.21127 0.80774 0.91683 0.86098 -0.07240 0.04677 0.19754 1.17417 0.81413 0.74900 0.40579 0.86238 0.87488 0.91350 -0.01944 0.03736 0.26285 1.17430 0.81421 0.77145 0.46672 0.88143 0.82527 0.88781 -0.03653 0.18158 0.25146 1.17447 0.81393 0.79191 0.19623 0.86650 0.88768 0.76666 0.12292 0.07673 0.15102 1.17422 0.81443 0.73266 0.72043 0.95775 0.76641 0.97509 0.18604 0.07634 0.22146 1.17442 0.81437 0.79083 0.12559 0.85933 0.86194 0.79781 0.09635 0.17625 0.14996 1.17419 0.81435 0.72770 0.81461 0.93482 0.82180 0.97917 0.19714 0.10921 0.26731 0.48663 0.17772 0.50509 0.22943 0.51080 0.27069 0.50506 0.22946 0.47836 0.15917 0.50360 0.20489 0.50359 0.20485 0.50540 0.24493 -4.1443 -5.5405 0.0018 6.9190 -89.9090 -87.5318 -88.9703 1.7506 0.0122 -0.0123 -1.1053 1.2719 -0.1666 1.7506 0.0122 -0.0123 -21.5406 -66.0965 -0.0786 13.1231 64.6387 -0.0219 33.0770 6.3430 0.0062 0.0069 -3299.3349 -1156.2059 -102.8513 -5.9616 0.2494 -71.9647 0.1080 0.0574 0.1793 -715.8486 -582.4345 -200.7020 -0.0804 0.0000 -15.8347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1654999999999 AuxInfo=1/0/N:12,14,9,8,11,13,10,6,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1/rA:22SO1O1NNN2NC3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s4s5;s6s8;s1s4s6;s2s7s9;s4;s3s5s7;s1;s5;s12;s12;s12;s7;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.966192 0.000000 7.542694 4.697081 0.000000 2.804416 4.702026 4.832357 0.000000 5.256814 4.173970 2.340585 2.500170 0.000000 2.816574 3.153380 5.532464 2.295306 3.632822 0.000000 6.298859 2.344382 2.355897 4.062262 2.365706 3.767836 0.000000 3.959851 3.681627 3.585634 1.390303 1.383789 2.305129 2.686608 0.000000 3.949773 2.453391 4.151117 2.248637 2.466489 1.408253 2.393414 1.405889 0.000000 1.804537 4.387194 5.808984 1.420593 3.593800 1.335317 4.496946 2.233701 2.176373 0.000000 5.336257 1.257739 3.731645 3.629512 2.922529 2.590806 1.451324 2.481509 1.454334 3.604754 0.000000 3.217310 6.134111 5.432366 1.468352 3.173841 3.700675 5.212015 2.577487 3.688332 2.574499 5.008715 0.000000 6.379009 3.682490 1.260725 3.760041 1.418078 4.274192 1.402597 2.429271 2.890399 4.613096 2.588853 4.584064 0.000000 1.884186 5.710483 8.420868 4.152185 6.318799 2.963324 6.727697 4.936164 4.365837 2.774485 5.475723 4.945929 7.177187 0.000000 5.636411 5.192509 2.523276 2.838296 1.020847 4.437201 3.277986 2.133216 3.404365 4.144062 3.942800 3.015482 2.072872 6.917881 0.000000 3.153032 6.684650 6.133039 2.122644 3.915617 4.102885 5.885347 3.280905 4.266650 2.907693 5.610699 1.103711 5.296524 4.930268 3.742127 0.000000 4.308922 6.401732 4.826831 2.119233 2.793908 4.404646 5.081448 2.720169 4.053405 3.460711 5.190123 1.102143 4.188719 5.993670 2.306753 1.788645 0.000000 3.144460 6.686132 6.140514 2.122239 3.921281 4.100675 5.889673 3.283661 4.267444 2.903579 5.612662 1.103694 5.302235 4.922287 3.749453 1.797085 1.788416 0.000000 7.260382 2.510401 2.547710 5.086499 3.281168 4.632912 1.025071 3.711586 3.317329 5.467380 2.099537 6.226981 2.056670 7.561435 4.104137 6.894101 6.049530 6.898956 0.000000 2.473111 5.293399 8.260418 4.301918 6.268598 2.830784 6.460018 4.906580 4.186573 2.930199 5.164451 5.236569 7.013496 1.098248 6.937229 5.133231 6.229456 5.432049 7.239750 0.000000 2.473156 5.294894 8.261072 4.301844 6.268744 2.831999 6.460748 4.906791 4.187225 2.930530 5.165248 5.236136 7.013765 1.098250 6.937345 5.439383 6.227351 5.126181 7.240819 1.799120 0.000000 2.421793 6.783598 9.472538 5.042303 7.321738 4.056328 7.823397 5.946924 5.453404 3.734448 6.575847 5.636608 8.237425 1.100344 7.859556 5.505554 6.722823 5.496699 8.661664 1.816817 1.816818 0.000000 1.1809535 0.3882579 0.2932994 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4963 LenP2D= 16693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.54D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1037.84520446735 -1036.93793050762 0.907273959725 -1037.61779358302 -0.679863075401 -1038.15526080456 -0.537467221538 -1038.17453583444 -0.019275029878 -1038.20618702565 -0.031651191214 -1038.20915105429 -0.002964028637 -1038.20952582749 -0.000374773194 -1038.20957145985 -0.000045632366 -1038.20958087140 -0.000009411549 -1038.20961726522 -0.000036393817 -1038.20961700599 0.000000259233 -1038.20961742329 -0.000000417309 -1038.20961752197 -0.000000098676 -1038.20961756338 -0.000000041414 -1038.20961756511 -0.000000001725 -1038.20961756520 -0.000000000093 -1038.20961756525 -0.000000000044 -1038.20961756526 -0.000000000015 -1038.20961757 19 1.034828580573e+03 -4.404462740554e+03 1.349811841118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63049616e+00 -2.17980633e+00 7.15563142e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.022646757 -0.033566722 0.000021074 -0.009415776 0.082897240 -0.000009891 0.064543454 -0.026051277 0.000009323 0.006926170 0.003854992 0.000093441 -0.017137834 0.017397300 0.000063887 -0.007006327 -0.000829562 0.000005590 -0.010185402 -0.019171482 0.000081355 0.002729326 0.014398538 -0.000021486 -0.001597728 -0.013526968 0.000011875 0.029667165 0.007573395 -0.000016884 0.016086283 -0.067444123 -0.000035200 -0.008804663 -0.004250011 -0.000070032 -0.045643207 0.014025867 -0.000135839 -0.004463801 0.032608049 -0.000018881 0.006927365 -0.000157590 -0.000003817 0.002109960 0.000976824 0.001907265 0.001643359 0.002364603 0.000004841 0.002135469 0.001016055 -0.001897469 -0.006357774 -0.003991658 0.000010035 0.001161219 -0.002024242 -0.001416228 0.001157519 -0.002026892 0.001412233 -0.001828023 -0.004072337 0.000004808 0.082897240 0.019225482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.22425453525 -1038.22426573569 -0.000011200440 -1038.22426085022 0.000004885466 -1038.22426695183 -0.000006101607 -1038.22426722496 -0.000000273130 -1038.22426723769 -0.000000012731 -1038.22426724062 -0.000000002931 -1038.22426724085 -0.000000000230 -1038.22426724090 -0.000000000054 -1038.22426724092 -0.000000000013 -1038.22426724 10 1.034415040385e+03 -4.392949404892e+03 1.344227643279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.120259 -18.757335 -18.746876 -14.099789 -14.083091 -14.054236 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74104 1.22735 0.97780 1.00752 1.08681 0.82728 1.78892 1.79508 1.81147 0.21222 0.21104 0.20922 0.58010 0.66137 0.86208 0.32928 0.49257 0.95145 1.13254 0.85914 0.97698 0.86119 1.31399 1.03125 1.02547 0.44481 0.20689 0.37134 1.13253 0.85919 0.97482 0.85170 1.06377 1.24505 1.07034 0.25106 0.40329 0.39493 1.15917 0.83105 0.82517 0.70191 0.95725 0.97415 1.15812 0.06589 0.08259 0.41382 1.15908 0.83120 0.82366 0.71575 0.95641 0.99560 1.19145 0.06046 0.20030 0.46533 1.15979 0.83025 0.88625 0.77771 0.92563 1.09040 0.89677 -0.03936 0.16370 0.28834 1.15922 0.83108 0.83219 0.73060 0.99307 0.96286 1.15226 0.18501 0.08855 0.47659 1.17424 0.81416 0.76283 0.18945 0.80924 0.92251 0.86879 -0.06500 0.03764 0.19543 1.17418 0.81412 0.75036 0.39724 0.86364 0.87803 0.90698 -0.01989 0.03598 0.25454 1.17435 0.81420 0.76700 0.48423 0.86420 0.82658 0.87295 -0.03182 0.16665 0.24848 1.17453 0.81398 0.78927 0.23346 0.85838 0.87455 0.75736 0.13860 0.06213 0.16371 1.17422 0.81441 0.73406 0.71950 0.96034 0.76042 0.97925 0.18244 0.07436 0.22049 1.17445 0.81439 0.79017 0.13635 0.85710 0.85076 0.79348 0.08563 0.19108 0.15737 1.17430 0.81431 0.73094 0.81662 0.93598 0.77185 0.97811 0.19855 0.11626 0.26039 0.48501 0.17372 0.50698 0.22490 0.51149 0.27244 0.50695 0.22493 0.48247 0.15175 0.50422 0.20238 0.50423 0.20245 0.50567 0.25348 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 S O O N N N N C C C C C C C H H H H H H H H 0.227426 -0.223607 -0.246680 -0.169130 -0.399240 0.020530 -0.411442 0.290719 -0.055168 -0.186814 0.134034 -0.619488 0.149211 -0.797309 0.341263 0.268124 0.216073 0.268125 0.365786 0.293408 0.293322 0.240858 0.00000 -1.65425407e+00 -2.27867989e+00 2.69490258e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2047 -5.7918 0.0068 7.1571 -92.2782 -88.5105 -89.1201 1.8239 0.0000 0.0019 -2.3086 1.4591 0.8495 1.8239 0.0000 0.0019 -19.8124 -67.5267 -0.0004 12.9953 64.9129 0.0137 34.7033 6.7284 0.0600 0.0034 -3381.2392 -1186.2531 -103.1778 0.0432 -0.1925 -71.1292 0.3087 -0.1550 0.3107 -729.4592 -590.1541 -203.5332 -0.0029 -0.0208 -16.0463 0 -1038.2242672 7.215E-9 1.944E-4 -1.716383,1.0848059,0.6315771,1.3560027,-0.0000169,0.0014475 C01 [X(C7H8N4O2S1)] -1.6542541 -2.2786799 0.0026949 @ 0.000395960 -0.000015215 -0.000004252 -0.000122100 -0.000285616 0.000071498 -0.000499032 0.000270176 0.000137027 0.000072218 0.000105974 0.000023271 0.000217992 0.000071278 0.000097649 0.000279150 0.000059812 0.000072843 -0.000245229 0.000294519 0.000132595 -0.000151114 -0.000028862 0.000017971 -0.000111235 -0.000142815 0.000013569 -0.000660308 -0.000268566 -0.000046236 0.000300171 0.000263861 -0.000188917 0.000066122 0.000075540 -0.000007849 0.000610718 -0.000471824 -0.000337344 -0.000158569 0.000190308 0.000001019 -0.000060740 0.000002998 -0.000002308 -0.000021016 0.000003135 0.000000310 0.000009406 0.000020589 0.000007931 -0.000025161 0.000006881 -0.000003936 0.000055864 -0.000082694 0.000014777 0.000032304 -0.000025811 0.000011129 0.000032327 -0.000025128 -0.000011056 -0.000017728 -0.000018540 0.000000309 204.1654999999999 AuxInfo=1/0/N:12,14,9,8,11,13,10,6,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1/rA:22SO1O1NNN2NC3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s4s5;s6s8;s1s4s6;s2s7s9;s4;s3s5s7;s1;s5;s12;s12;s12;s7;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000229982 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H8N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1654999999999 0 1 AuxInfo=1/0/N:12,14,9,8,11,13,10,6,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1/rA:22SO1O1NNN2NC3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s4s5;s6s8;s1s4s6;s2s7s9;s4;s3s5s7;s1;s5;s12;s12;s12;s7;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9313.inp" -scrdir="/scratch/" chk=000229982-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 000229982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000660 0.000195 0.011248 0.002477 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.454147e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.0824570396 164 380 164 55 55 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 22 22 22 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 0 204.1654999999999 AuxInfo=1/0/N:12,14,9,8,11,13,10,6,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1/rA:22SO1O1NNN2NC3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s4s5;s6s8;s1s4s6;s2s7s9;s4;s3s5s7;s1;s5;s12;s12;s12;s7;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.966191 0.000000 7.542694 4.697082 0.000000 2.804416 4.702025 4.832357 0.000000 5.256813 4.173970 2.340586 2.500169 0.000000 2.816574 3.153379 5.532464 2.295305 3.632821 0.000000 6.298860 2.344382 2.355897 4.062262 2.365707 3.767836 0.000000 3.959851 3.681626 3.585634 1.390302 1.383788 2.305129 2.686608 0.000000 3.949773 2.453390 4.151117 2.248636 2.466489 1.408253 2.393414 1.405889 0.000000 1.804536 4.387194 5.808985 1.420592 3.593800 1.335317 4.496946 2.233702 2.176374 0.000000 5.336257 1.257739 3.731645 3.629512 2.922530 2.590806 1.451324 2.481509 1.454334 3.604755 0.000000 3.217310 6.134111 5.432367 1.468353 3.173841 3.700676 5.212016 2.577488 3.688332 2.574499 5.008716 0.000000 6.379008 3.682490 1.260725 3.760040 1.418078 4.274191 1.402598 2.429271 2.890399 4.613096 2.588854 4.584064 0.000000 1.884186 5.710482 8.420869 4.152185 6.318798 2.963324 6.727697 4.936164 4.365837 2.774485 5.475723 4.945928 7.177187 0.000000 5.636411 5.192509 2.523276 2.838296 1.020847 4.437201 3.277987 2.133216 3.404365 4.144062 3.942801 3.015482 2.072872 6.917881 0.000000 3.153032 6.684650 6.133040 2.122644 3.915616 4.102885 5.885348 3.280906 4.266650 2.907692 5.610699 1.103711 5.296523 4.930268 3.742127 0.000000 4.308922 6.401732 4.826831 2.119234 2.793908 4.404646 5.081449 2.720169 4.053405 3.460710 5.190124 1.102143 4.188719 5.993670 2.306752 1.788646 0.000000 3.144460 6.686131 6.140514 2.122240 3.921281 4.100674 5.889674 3.283661 4.267444 2.903578 5.612661 1.103694 5.302234 4.922286 3.749452 1.797085 1.788416 0.000000 7.260382 2.510401 2.547711 5.086499 3.281168 4.632912 1.025070 3.711585 3.317328 5.467380 2.099537 6.226981 2.056670 7.561435 4.104137 6.894100 6.049530 6.898955 0.000000 2.473111 5.293398 8.260418 4.301918 6.268597 2.830784 6.460018 4.906580 4.186573 2.930199 5.164452 5.236568 7.013496 1.098248 6.937229 5.133230 6.229456 5.432049 7.239750 0.000000 2.473156 5.294893 8.261072 4.301844 6.268743 2.831998 6.460748 4.906791 4.187225 2.930530 5.165248 5.236137 7.013764 1.098250 6.937346 5.439383 6.227352 5.126181 7.240818 1.799119 0.000000 2.421793 6.783597 9.472538 5.042303 7.321738 4.056328 7.823397 5.946925 5.453404 3.734448 6.575847 5.636608 8.237424 1.100344 7.859556 5.505554 6.722823 5.496698 8.661663 1.816817 1.816818 0.000000 C7H8N4O2S 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 0 204.1654999999999 AuxInfo=1/0/N:12,14,9,8,11,13,10,6,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1/rA:22SO1O1NNN2NC3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s4s5;s6s8;s1s4s6;s2s7s9;s4;s3s5s7;s1;s5;s12;s12;s12;s7;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1809535 0.3882579 0.2932994 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= 5460 NPrTT= 27812 LenC2= 4963 LenP2D= 16693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.54D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1037.84969342626 -1036.58744477527 1.262248650997 -1037.41650289361 -0.829058118348 -1038.15886418258 -0.742361288966 -1038.17189959488 -0.013035412296 -1038.21476759087 -0.042867995989 -1038.22307910694 -0.008311516070 -1038.22409692210 -0.001017815164 -1038.22417417850 -0.000077256398 -1038.22419198309 -0.000017804594 -1038.22426201245 -0.000070029356 -1038.22426186450 0.000000147945 -1038.22426216416 -0.000000299657 -1038.22426222544 -0.000000061278 -1038.22426226142 -0.000000035987 -1038.22426226452 -0.000000003096 -1038.22426226470 -0.000000000183 -1038.22426226472 -0.000000000015 -1038.22426226474 -0.000000000017 -1038.22426226 19 1.034415051384e+03 -4.392949374292e+03 1.344227603604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789927. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.69D-15 1.45D-09 XBig12= 3.63D+02 1.29D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 2.06D+02 2.54D+00. 66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 1.34D+00 1.43D-01. 66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 1.52D-03 4.12D-03. 56 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 4.23D-07 8.40D-05. 17 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 6.21D-11 2.07D-06. 2 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 1.03D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 339 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.626 3.188 139.938 -0.002 -0.012 57.808 333.934 2.628 318.546 -0.021 -0.005 88.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT915S Thu Jan 4 23:11:10 2018 -88.12026 -18.75734 -18.74688 -14.09979 -14.08309 -14.05424 -14.01396 -10.05907 -10.02242 -10.01682 -10.00330 -9.98030 -9.95011 -9.93530 -7.72146 -5.74503 -5.73947 -5.73046 -0.99826 -0.97707 -0.95706 -0.90374 -0.85898 -0.84531 -0.76244 -0.71451 -0.69420 -0.64463 -0.62416 -0.60917 -0.55874 -0.53727 -0.53316 -0.49782 -0.46797 -0.45204 -0.43783 -0.43032 -0.41081 -0.41057 -0.39702 -0.38224 -0.38164 -0.37312 -0.36323 -0.36143 -0.31925 -0.31618 -0.26572 -0.24947 -0.24801 -0.24663 -0.24461 -0.21547 -0.19391 -0.06376 -0.04632 -0.02714 -0.01871 0.00339 0.01690 0.04816 0.07218 0.07687 0.08528 0.09043 0.10118 0.11885 0.12808 0.13119 0.14760 0.15316 0.16513 0.17658 0.18545 0.19601 0.20476 0.21349 0.23171 0.23337 0.23935 0.24776 0.25543 0.27690 0.28125 0.28501 0.29977 0.30156 0.30413 0.31370 0.32668 0.33520 0.36364 0.37564 0.39428 0.40656 0.43662 0.44661 0.45608 0.46580 0.48138 0.49736 0.50557 0.52828 0.53596 0.54702 0.57553 0.58113 0.58791 0.62844 0.64223 0.64957 0.65404 0.69000 0.72022 0.73532 0.76312 0.77365 0.78428 0.79826 0.80822 0.83231 0.84066 0.86057 0.88373 0.88778 0.91070 0.95741 0.98097 0.99382 1.02008 1.02354 1.04638 1.06060 1.06851 1.08098 1.10632 1.16216 1.17130 1.19624 1.30728 1.37932 1.41332 1.51327 1.63603 1.71461 5.09823 5.11346 5.20151 7.42349 22.31495 22.38265 22.45451 22.49587 22.53252 22.54339 22.66786 31.42440 31.44239 31.46845 31.55642 41.52390 41.55915 191.68366 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 S O O N N N N C C C C C C C H H H H H H H H 0.227407 -0.223588 -0.246688 -0.169126 -0.399215 0.020521 -0.411436 0.290669 -0.055111 -0.186761 0.133989 -0.619525 0.149198 -0.797296 0.341262 0.268127 0.216079 0.268129 0.365793 0.293402 0.293317 0.240854 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 S O O N N N N C C C C C C C 0.227407 -0.223588 -0.246688 -0.169126 -0.057953 0.020521 -0.045643 0.290669 -0.055111 -0.186761 0.133989 0.132809 0.149198 0.030277 0.00000 1.72842579e+00 -2.22295484e+00 -1.61838663e-03 1.92625770e+02 3.18777883e+00 1.39938447e+02 -2.25714398e-03 -1.18929832e-02 5.78083258e+01 -109.3685 -5.0653 -0.0023 -0.0020 -0.0012 3.5058 5.9568 47.2078 77.2463 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 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