Gaussian 09 GINC-KIMIK2020 CBGUSER 000216616 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1547999999999 0 1 AuxInfo=1/0/N:10,12,8,11,9,13,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:19SO1O1NNN2NC3C3CC3C3C3HHHHHH/rB:;;;;;;s4;s1s6s8;s1;s2s5s8;s3s4s10;s5s6s7;s10;s10;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1010.inp" -scrdir="/scratch/" chk=000216616.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 000216616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 14 14 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 9 10 11 12 8 12 16 11 13 17 9 13 13 18 19 9 11 12 14 15 1.7521 1.8009 1.2119 1.2178 1.4183 1.4022 1.0276 1.449 1.4146 1.0243 1.377 1.3535 1.3834 1.0123 1.0024 1.3784 1.4646 1.5051 1.116 1.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 12 11 11 13 9 13 13 18 4 4 9 1 1 6 1 1 1 12 12 14 2 2 5 3 3 4 5 5 6 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 10 12 16 16 13 17 17 13 18 19 19 9 11 11 6 8 8 12 14 15 14 15 15 5 8 8 4 10 10 6 7 7 100.3497 124.7404 116.6613 118.5982 121.3851 116.9435 121.6711 117.3483 119.1107 122.6215 118.2668 123.1199 116.9029 119.9353 114.0253 121.1898 124.7725 113.3546 107.3604 111.1432 109.4964 109.6687 105.4826 116.7969 129.1409 114.0556 118.2404 123.3428 118.3804 122.4929 118.6532 118.8513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 12 12 16 16 8 8 16 16 13 13 17 17 11 11 17 17 13 13 9 9 18 18 19 19 4 4 11 11 4 4 9 9 1 1 14 14 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 9 9 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 6 8 12 14 15 9 11 9 11 3 10 3 10 2 8 2 8 6 7 6 7 1 8 5 7 5 6 5 6 1 6 1 6 2 5 2 5 3 4 3 4 3 4 -153.7269 27.4964 -46.3503 -167.4061 77.7103 -17.6113 164.7472 162.2722 -15.3692 175.9751 -6.1446 -3.9063 173.9739 178.9786 -0.175 -0.8193 -179.973 1.0236 -179.5696 -179.1881 0.2187 -178.4108 0.3152 -1.0746 179.5197 179.9966 -0.5746 0.3711 179.7998 1.5709 -177.0688 179.1438 0.5041 -1.8443 177.1817 -179.5648 -0.5388 -142.0387 40.1968 -22.1936 160.0418 93.1013 -84.6632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4098 LenP2D= 14120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01034 0.01227 0.01295 0.01391 0.01455 0.01683 0.01726 0.01778 0.01839 0.01889 0.01909 0.01941 0.02118 0.03735 0.05624 0.06600 0.11260 0.12132 0.14798 0.15711 0.16004 0.16026 0.18986 0.21457 0.22768 0.23608 0.23987 0.24874 0.24958 0.25084 0.25496 0.26124 0.28311 0.30586 0.32051 0.32344 0.35603 0.37041 0.40778 0.41901 0.43192 0.43698 0.44300 0.45594 0.46870 0.47517 0.48309 0.49127 0.53770 0.86464 0.96658 RFO step: Lambda=-2.19544600D-06. 1 2 3 0.00232154 0.00000727 0.00000000 0.00000840 0.00000535 0.00000535 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.43884 3.58785 2.40429 2.39033 2.66617 2.62347 1.94365 2.69986 2.62670 1.93665 2.60297 2.52820 2.60343 1.92275 1.91926 2.64296 2.74931 2.89159 2.07646 2.08631 1.69461 2.21755 2.01349 2.04995 2.14989 2.00088 2.13222 2.05564 2.03856 2.15259 2.09201 2.17936 2.01559 2.08470 2.01747 2.10411 2.16096 2.00685 1.85335 1.88439 1.89186 1.91310 1.91226 2.10856 2.19006 1.98438 2.13216 2.12117 2.02757 2.13051 2.07350 2.07917 -2.72449 0.45420 -0.81445 -2.90632 1.32727 -0.32358 2.90915 2.89148 -0.15898 3.09979 -0.11347 -0.11661 2.95332 3.09738 -0.02473 -0.02283 3.13825 0.02120 -3.12352 3.13984 -0.00489 -3.09500 0.00814 -0.01132 3.13342 -3.13782 0.00073 0.01038 -3.13425 0.04048 -3.06084 3.08760 -0.01372 -0.04468 3.07636 -3.10042 0.02062 -2.48918 0.72360 -0.41873 2.79405 1.66776 -1.40265 -0.00024 0.00018 -0.00017 -0.00011 0.00006 0.00016 -0.00009 -0.00001 0.00008 -0.00003 0.00016 -0.00027 -0.00012 0.00002 0.00008 -0.00003 0.00003 -0.00013 -0.00003 -0.00004 -0.00001 -0.00004 0.00003 0.00001 0.00003 0.00003 -0.00006 0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00009 0.00007 0.00001 0.00006 -0.00007 0.00005 -0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00011 -0.00003 -0.00008 0.00001 0.00004 -0.00005 0.00004 -0.00013 0.00010 -0.00005 -0.00002 0.00000 -0.00002 0.00005 0.00001 -0.00002 -0.00001 -0.00004 -0.00011 0.00000 -0.00009 0.00002 -0.00015 0.00009 -0.00016 0.00008 -0.00003 -0.00004 -0.00002 -0.00003 0.00005 0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00019 -0.00006 0.00016 -0.00009 0.00007 -0.00004 0.00007 -0.00004 0.00005 -0.00006 0.00085 -0.00071 0.00015 0.00043 -0.00006 -0.00004 0.00000 0.00038 -0.00074 0.00006 0.00018 -0.00019 0.00014 0.00009 0.00018 0.00029 -0.00015 0.00090 -0.00008 -0.00003 -0.00009 0.00068 0.00044 -0.00125 0.00056 -0.00060 0.00005 -0.00027 -0.00022 0.00011 0.00011 -0.00036 -0.00001 0.00037 0.00004 0.00007 -0.00010 0.00082 0.00028 0.00046 -0.00033 -0.00107 -0.00017 0.00026 0.00038 -0.00072 0.00025 0.00039 -0.00061 0.00015 0.00002 -0.00017 -0.00020 -0.00040 0.00056 0.00028 0.00010 -0.00127 -0.00138 0.00085 0.00073 -0.00020 0.00191 -0.00229 -0.00019 -0.00206 0.00029 -0.00229 0.00005 0.00031 0.00016 0.00055 0.00040 -0.00002 0.00019 -0.00054 -0.00039 0.00040 0.00026 -0.00025 -0.00039 0.00053 0.00031 0.00063 0.00041 0.00193 -0.00055 0.00186 -0.00061 0.00081 -0.00128 0.00145 -0.00064 0.00044 -0.00164 -0.00226 0.00071 -0.00076 -0.00093 0.00026 0.00074 -0.00023 -0.00002 0.00103 -0.00012 0.00023 -0.00012 -0.00047 -0.00012 -0.00006 -0.00053 0.00043 -0.00155 0.00012 0.00000 0.00050 -0.00088 -0.00032 0.00151 -0.00060 0.00115 -0.00055 0.00036 0.00058 -0.00021 -0.00038 0.00037 -0.00038 0.00008 -0.00013 0.00024 -0.00018 -0.00050 -0.00057 -0.00023 0.00036 0.00160 -0.00078 -0.00023 -0.00036 0.00043 -0.00054 -0.00003 0.00089 -0.00001 -0.00078 0.00079 -0.00160 0.00047 0.00053 0.00079 0.00210 0.00206 0.00122 -0.00317 -0.00401 -0.00635 -0.00134 -0.00110 0.00392 -0.00452 0.00381 -0.00480 0.00353 -0.00229 -0.00173 -0.00197 -0.00141 0.00236 0.00023 0.00007 -0.00049 -0.00135 -0.00081 0.00031 0.00086 -0.00152 0.00072 -0.00068 0.00156 0.00623 -0.00256 0.00542 -0.00336 0.00464 -0.00032 0.00384 -0.00112 0.00405 -0.00091 -0.00141 0.00000 -0.00061 -0.00050 0.00020 0.00070 -0.00023 0.00036 0.00029 -0.00006 0.00041 -0.00031 -0.00033 -0.00002 0.00013 -0.00023 0.00028 -0.00065 0.00004 -0.00002 0.00041 -0.00020 0.00012 0.00026 -0.00004 0.00055 -0.00050 0.00010 0.00036 -0.00010 -0.00027 0.00001 -0.00039 0.00045 -0.00010 0.00031 -0.00028 0.00032 -0.00029 0.00024 0.00003 0.00054 -0.00093 0.00002 0.00002 -0.00029 -0.00026 0.00039 0.00030 0.00014 -0.00076 0.00062 -0.00180 0.00007 0.00110 0.00107 0.00219 0.00079 -0.00016 -0.00233 -0.00328 -0.00656 0.00057 -0.00339 0.00374 -0.00658 0.00410 -0.00709 0.00359 -0.00199 -0.00158 -0.00142 -0.00101 0.00234 0.00042 -0.00047 -0.00088 -0.00095 -0.00055 0.00007 0.00046 -0.00099 0.00103 -0.00005 0.00197 0.00816 -0.00310 0.00728 -0.00398 0.00544 -0.00161 0.00530 -0.00175 0.00449 -0.00256 3.43743 3.58785 2.40368 2.38983 2.66638 2.62417 1.94342 2.70022 2.62700 1.93659 2.60338 2.52789 2.60310 1.92273 1.91939 2.64272 2.74959 2.89094 2.07651 2.08629 1.69502 2.21735 2.01362 2.05021 2.14985 2.00143 2.13172 2.05574 2.03893 2.15249 2.09174 2.17937 2.01521 2.08515 2.01738 2.10442 2.16068 2.00717 1.85306 1.88462 1.89189 1.91364 1.91132 2.10858 2.19008 1.98409 2.13190 2.12156 2.02787 2.13065 2.07274 2.07979 -2.72629 0.45427 -0.81336 -2.90525 1.32946 -0.32279 2.90899 2.88915 -0.16226 3.09324 -0.11290 -0.11999 2.95705 3.09080 -0.02063 -0.02993 -3.14135 0.01922 -3.12510 3.13841 -0.00590 -3.09266 0.00856 -0.01178 3.13254 -3.13877 0.00018 0.01045 -3.13378 0.03949 -3.05981 3.08755 -0.01175 -0.03652 3.07326 -3.09314 0.01664 -2.48374 0.72199 -0.41343 2.79229 1.67226 -1.40521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000080 0.009927 0.002321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.212687e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 9 10 11 12 8 12 16 11 13 17 9 13 13 18 19 9 11 12 14 15 1.8198 1.8986 1.2723 1.2649 1.4109 1.3883 1.0285 1.4287 1.39 1.0248 1.3774 1.3379 1.3777 1.0175 1.0156 1.3986 1.4549 1.5302 1.0988 1.104 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 8 8 12 11 11 13 9 13 13 18 4 4 9 1 1 6 1 1 1 12 12 14 2 2 5 3 3 4 5 5 6 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 10 12 16 16 13 17 17 13 18 19 19 9 11 11 6 8 8 12 14 15 14 15 15 5 8 8 4 10 10 6 7 7 97.0939 127.0562 115.3647 117.4534 123.1794 114.6418 122.167 117.7798 116.8011 123.3346 119.8633 124.8682 115.485 119.4444 115.5927 120.5564 123.8141 114.984 106.1893 107.9675 108.3954 109.6128 109.5643 120.8116 125.4814 113.6965 122.1635 121.5342 116.1711 122.0693 118.8029 119.1276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 10 10 9 9 9 12 12 16 16 8 8 16 16 13 13 17 17 11 11 17 17 13 13 9 9 18 18 19 19 4 4 11 11 4 4 9 9 1 1 14 14 15 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 9 9 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 9 9 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 6 8 12 14 15 9 11 9 11 3 10 3 10 2 8 2 8 6 7 6 7 1 8 5 7 5 6 5 6 1 6 1 6 2 5 2 5 3 4 3 4 3 -156.1018 26.0239 -46.6647 -166.5197 76.0468 -18.5397 166.6819 165.6694 -9.109 177.6051 -6.5013 -6.6811 169.2126 177.4666 -1.4168 -1.3083 -180.1917 1.2149 -178.9646 179.8994 -0.2801 -177.3303 0.4665 -0.6484 179.5317 -179.7839 0.042 0.5949 -179.5792 2.3195 -175.373 176.9063 -0.7862 -2.5598 176.2626 -177.641 1.1814 -142.6194 41.4589 -23.9913 160.0871 95.5557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1547999999999 AuxInfo=1/0/N:10,12,8,11,9,13,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:19SO1O1NNN2NC3C3CC3C3C3HHHHHH/rB:;;;;;;s4;s1s6s8;s1;s2s5s8;s3s4s10;s5s6s7;s10;s10;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.149882 0.000000 3.842395 4.960999 0.000000 3.076709 2.889934 2.250650 0.000000 4.495554 2.269778 5.973631 3.737356 0.000000 2.632527 4.104363 5.565017 3.742990 2.426887 0.000000 4.982473 4.676254 7.664153 5.586332 2.406567 2.356416 0.000000 2.733349 2.419670 3.573521 1.418342 2.444369 2.441511 4.169159 0.000000 1.752069 3.614936 4.188219 2.459308 2.746175 1.376951 3.601304 1.378416 0.000000 1.800907 5.133866 2.400736 2.497635 5.199198 3.958002 6.253516 2.933259 2.728874 0.000000 4.094115 1.211940 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-0.04296 0.02921 0.00683 -0.00068 0.00158 0.02799 -0.02038 -0.00336 -0.00350 -0.00734 -0.00052 -0.01666 -0.01231 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74104 1.22735 0.97765 1.00730 1.08888 0.81665 1.79077 1.79891 1.80747 0.21143 0.21049 0.20902 0.61090 0.71152 0.82189 0.25367 0.56170 0.77383 1.13241 0.85927 0.96819 0.84090 1.29863 1.06655 1.05549 0.43878 0.19541 0.37496 1.13245 0.85924 0.97297 0.83366 1.11872 1.25438 1.03560 0.24324 0.38762 0.36271 1.15913 0.83112 0.82363 0.74235 0.95502 1.00883 1.15913 0.06627 0.21374 0.45588 1.15922 0.83108 0.83175 0.73162 0.98408 0.96166 1.15638 0.19243 0.10040 0.47802 1.15964 0.83046 0.87643 0.72436 0.90089 1.10841 0.95278 -0.09625 0.27853 0.31308 1.15902 0.83142 0.81880 0.72239 0.95177 1.00099 1.21602 0.15858 0.21474 0.53940 1.17418 0.81418 0.74713 0.27656 0.82480 0.91061 0.90146 -0.02575 -0.16264 0.21824 1.17426 0.81409 0.74620 0.59666 0.87564 0.91550 0.83383 0.05760 0.12068 0.26032 1.17420 0.81418 0.71751 0.81289 0.89291 0.88090 0.93993 0.17593 0.13940 0.26215 1.17444 0.81402 0.78953 0.16303 0.84995 0.89442 0.78603 0.13272 0.08371 0.16492 1.17448 0.81414 0.79221 0.20465 0.85371 0.88668 0.76951 0.07977 0.10490 0.14843 1.17444 0.81445 0.78071 0.19460 0.87260 0.83786 0.80573 0.00931 0.17218 0.16746 0.49662 0.20412 0.50132 0.20407 0.47898 0.16728 0.48686 0.18453 0.48573 0.16096 0.49897 0.18160 -6.8119 1.6546 -1.0183 7.0835 -65.1715 -91.0438 -82.5670 5.3641 -2.1855 -2.1891 14.4226 -11.4497 -2.9729 5.3641 -2.1855 -2.1891 -216.4881 -25.2305 -2.5065 -1.7068 14.4281 -12.3217 2.1993 -17.6047 1.7051 -4.8444 -1980.5819 -1160.1721 -108.8707 14.7521 -10.0037 -96.1924 -12.2492 -6.0218 -8.5737 -454.5391 -409.7952 -195.7502 -4.0888 -1.1038 -15.0751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1547999999999 AuxInfo=1/0/N:10,12,8,11,9,13,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:19SO1O1NNN2NC3C3CC3C3C3HHHHHH/rB:;;;;;;s4;s1s6s8;s1;s2s5s8;s3s4s10;s5s6s7;s10;s10;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.226642 0.000000 4.004304 4.899835 0.000000 3.157454 2.810952 2.323133 0.000000 4.535687 2.349909 6.004257 3.688896 0.000000 2.715582 4.153156 5.694912 3.757898 2.386769 0.000000 5.049756 4.731369 7.749390 5.564609 2.382291 2.341410 0.000000 2.802741 2.425737 3.647232 1.410879 2.414243 2.448990 4.156953 0.000000 1.819755 3.657559 4.319338 2.490545 2.718199 1.377435 3.590471 1.398594 0.000000 1.898608 5.088689 2.442535 2.478423 5.191606 4.048615 6.320350 2.927239 2.787395 0.000000 4.154605 1.272296 4.732256 2.423558 1.428702 2.882971 3.716817 1.454871 2.464390 4.342919 0.000000 2.898310 4.172655 1.264911 1.388282 4.910205 4.444072 6.531236 2.505698 3.068850 1.530162 3.747100 0.000000 3.967804 3.627561 6.380184 4.187644 1.389990 1.337865 1.377676 2.779397 2.324864 5.064455 2.479286 5.171371 0.000000 2.444470 6.088413 2.576694 3.358378 6.240453 4.951065 7.270299 3.954935 3.739541 1.098816 5.384971 2.147086 6.049965 0.000000 2.473217 5.213971 3.004392 2.918162 5.268573 4.207820 6.355493 3.209310 3.085475 1.104029 4.486085 2.166650 5.149338 1.799651 0.000000 4.169420 2.402786 2.543356 1.028534 3.919321 4.507852 6.046327 2.071650 3.357844 3.408756 2.513179 2.074080 4.697539 4.199908 3.792533 0.000000 5.560319 2.512973 6.805117 4.488692 1.024830 3.317511 2.621470 3.328870 3.742910 6.162332 2.076638 5.778547 2.121115 7.220284 6.200019 4.540928 0.000000 5.040695 5.621815 8.170121 6.106979 3.286560 2.501267 1.017476 4.712628 3.871424 6.507274 4.521743 6.924352 2.048739 7.377362 6.545317 6.702943 3.628989 0.000000 5.994224 4.872222 8.426718 6.166473 2.631577 3.280499 1.015628 4.783026 4.433165 7.163332 4.058199 7.243805 2.113598 8.148521 7.170869 6.516928 2.458901 1.759505 0.000000 1.2074917 0.5475038 0.3817850 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4096 LenP2D= 14079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.79D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -998.669737997002 -997.856940259696 0.812797737305 -998.461279209941 -0.604338950245 -998.914966176460 -0.453686966519 -998.939104095917 -0.024137919457 -998.965806172716 -0.026702076799 -998.968988460196 -0.003182287480 -998.969728817215 -0.000740357018 -998.969960559365 -0.000231742150 -998.969969305686 -0.000008746321 -998.969970669533 -0.000001363847 -998.969967649524 0.000003020010 -998.969967758322 -0.000000108798 -998.969967747099 0.000000011223 -998.969967875138 -0.000000128039 -998.969967885564 -0.000000010426 -998.969967885894 -0.000000000330 -998.969967885955 -0.000000000061 -998.969967885952 0.000000000003 -998.969967885981 -0.000000000028 -998.969967886 20 9.958517982063e+02 -4.118093826116e+03 1.239808528278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.67999944e+00 6.50967401e-01 -4.00643408e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.004799560 0.042555603 0.016605021 0.022431682 -0.082024893 -0.001015114 0.068406127 -0.020737945 0.008166663 -0.015727087 0.012007643 -0.002146704 0.003846985 0.036028970 0.001871715 -0.019818524 -0.012579886 -0.000792615 0.011190437 -0.000851181 0.000626713 0.000986377 -0.020924721 -0.002138352 -0.018514995 -0.004101023 -0.003367461 0.023834466 0.001076427 -0.021204266 -0.023217658 0.069536182 0.000757288 -0.044637683 -0.005500406 0.000060922 0.006149266 -0.001003240 0.000177392 -0.007359109 -0.007979176 0.001438390 -0.002487684 -0.001667350 0.003565906 0.002932377 0.002246766 -0.002164656 0.002600520 -0.002000998 -0.000053086 0.003500275 0.004974469 0.000289724 -0.009316212 -0.009055240 -0.000677481 0.082024893 0.021584384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.987778170756 -998.987932704864 -0.000154534109 -998.987891401857 0.000041303007 -998.987940123916 -0.000048722058 -998.987942111447 -0.000001987531 -998.987925640366 0.000016471080 -998.987925282908 0.000000357458 -998.987925768941 -0.000000486033 -998.987925860951 -0.000000092009 -998.987925912836 -0.000000051886 -998.987925914207 -0.000000001370 -998.987925914290 -0.000000000083 -998.987925914288 0.000000000002 -998.987925914329 -0.000000000041 -998.987925914 14 9.953273902539e+02 -4.100138225745e+03 1.231080554914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.112948 -18.754983 -18.748609 -14.081291 -14.057380 -14.050916 -14.019831 -10.054178 -10.028452 -10.019791 -9.991865 -9.969810 -9.948946 -7.713875 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0.68125 0.81999 0.29813 0.56975 0.81376 1.13252 0.85918 0.97156 0.86941 1.28620 1.02655 1.06107 0.45184 0.22451 0.39568 1.13255 0.85916 0.97714 0.85712 1.08098 1.25118 1.03567 0.25812 0.40171 0.37739 1.15912 0.83113 0.82547 0.73278 0.95940 1.01643 1.15400 0.04348 0.21219 0.44843 1.15916 0.83112 0.83142 0.71544 0.99155 0.97559 1.15665 0.18457 0.08378 0.46625 1.15960 0.83050 0.87436 0.71506 0.90951 1.11595 0.95015 -0.09857 0.26808 0.30985 1.15903 0.83141 0.81815 0.72841 0.94843 0.99906 1.21640 0.15816 0.22208 0.53692 1.17419 0.81421 0.74971 0.27791 0.82804 0.90945 0.89380 -0.02944 -0.18508 0.22077 1.17434 0.81412 0.74195 0.62441 0.86287 0.89548 0.81833 0.07160 0.11889 0.25531 1.17432 0.81416 0.72053 0.80885 0.87188 0.86094 0.92794 0.19344 0.13744 0.25374 1.17446 0.81407 0.78556 0.19068 0.84547 0.88497 0.78217 0.14498 0.07017 0.17866 1.17454 0.81420 0.79028 0.23062 0.84513 0.87662 0.75770 0.07207 0.12328 0.15974 1.17437 0.81447 0.78089 0.16927 0.88022 0.84709 0.81577 0.00158 0.18177 0.16227 0.50410 0.20189 0.50452 0.19788 0.47679 0.16240 0.48609 0.17926 0.48278 0.16051 0.49123 0.18392 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N N N C C C C C C H H H H H H 0.308601 -0.278538 -0.231009 -0.382427 -0.395535 -0.034491 -0.618060 0.346445 -0.377293 -0.763218 0.128791 0.155822 0.172305 0.294008 0.297593 0.360806 0.334642 0.356710 0.324848 0.00000 -2.95843761e+00 7.35543866e-01 -4.21849541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5196 1.8696 -1.0722 7.8224 -65.8884 -92.2647 -82.9642 6.0754 -2.3436 -1.5557 14.4841 -11.8923 -2.5918 6.0754 -2.3436 -1.5557 -225.9163 -28.1053 -3.0249 -4.4657 12.6679 -11.8533 0.9851 -19.0714 1.2246 -3.8885 -2023.2914 -1200.1222 -108.8786 36.1962 -13.0832 -85.7969 -8.5388 -7.0854 -9.9049 -472.8205 -416.5429 -203.4003 -2.4100 -1.1336 -13.0620 0 -998.9879259 6.333E-9 1.928E-4 10.7685491,-8.8416347,-1.9269144,4.5169033,-1.7424159,-1.1566379 C01 [X(C6H6N4O2S1)] -2.9584376 0.7355439 -0.4218495 @ -0.000303940 -0.000031852 0.000032914 0.000019929 0.000170716 0.000330125 -0.000109118 0.000094441 0.000168844 -0.000102083 -0.000236224 0.000017567 0.000034383 -0.000073951 0.000163849 -0.000339811 -0.000192533 -0.000045154 0.000195880 -0.000063978 -0.000029839 -0.000156856 0.000186330 0.000313781 0.000419188 0.000126673 0.000051448 0.000096775 -0.000277258 0.000068172 -0.000005455 -0.000303996 -0.000748788 0.000286804 0.000065066 -0.000406696 0.000089376 0.000381816 0.000103117 -0.000032677 0.000008815 -0.000040329 0.000019254 0.000046597 0.000034431 0.000004157 0.000088807 -0.000027413 -0.000010802 0.000051900 -0.000006590 -0.000038079 0.000007760 0.000010676 -0.000066923 -0.000049131 0.000009885 192.1547999999999 AuxInfo=1/0/N:10,12,8,11,9,13,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:19SO1O1NNN2NC3C3CC3C3C3HHHHHH/rB:;;;;;;s4;s1s6s8;s1;s2s5s8;s3s4s10;s5s6s7;s10;s10;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000216616 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H6N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1547999999999 0 1 AuxInfo=1/0/N:10,12,8,11,9,13,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:19SO1O1NNN2NC3C3CC3C3C3HHHHHH/rB:;;;;;;s4;s1s6s8;s1;s2s5s8;s3s4s10;s5s6s7;s10;s10;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15707.inp" -scrdir="/scratch/" chk=000216616-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 000216616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 14 14 12 12 12 12 12 12 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 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 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 (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| 0.000773 0.000188 0.014772 0.002847 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.004026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.7423526611 150 348 150 51 51 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1547999999999 AuxInfo=1/0/N:10,12,8,11,9,13,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:19SO1O1NNN2NC3C3CC3C3C3HHHHHH/rB:;;;;;;s4;s1s6s8;s1;s2s5s8;s3s4s10;s5s6s7;s10;s10;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.226642 0.000000 4.004304 4.899836 0.000000 3.157454 2.810952 2.323134 0.000000 4.535687 2.349909 6.004258 3.688896 0.000000 2.715582 4.153156 5.694912 3.757897 2.386769 0.000000 5.049756 4.731369 7.749390 5.564609 2.382291 2.341410 0.000000 2.802741 2.425737 3.647232 1.410878 2.414243 2.448990 4.156953 0.000000 1.819755 3.657560 4.319338 2.490545 2.718200 1.377434 3.590471 1.398594 0.000000 1.898608 5.088689 2.442535 2.478423 5.191606 4.048615 6.320350 2.927239 2.787395 0.000000 4.154605 1.272297 4.732256 2.423558 1.428702 2.882970 3.716816 1.454871 2.464390 4.342919 0.000000 2.898310 4.172655 1.264911 1.388282 4.910205 4.444071 6.531236 2.505698 3.068850 1.530162 3.747100 0.000000 3.967804 3.627561 6.380184 4.187644 1.389991 1.337865 1.377676 2.779398 2.324864 5.064455 2.479286 5.171371 0.000000 2.444470 6.088414 2.576694 3.358378 6.240454 4.951065 7.270300 3.954935 3.739541 1.098817 5.384972 2.147087 6.049965 0.000000 2.473217 5.213971 3.004392 2.918162 5.268574 4.207820 6.355493 3.209310 3.085475 1.104029 4.486085 2.166650 5.149338 1.799652 0.000000 4.169421 2.402787 2.543356 1.028535 3.919322 4.507851 6.046328 2.071650 3.357845 3.408756 2.513179 2.074080 4.697539 4.199909 3.792534 0.000000 5.560320 2.512973 6.805117 4.488692 1.024830 3.317512 2.621471 3.328870 3.742910 6.162332 2.076638 5.778547 2.121116 7.220285 6.200019 4.540928 0.000000 5.040694 5.621814 8.170120 6.106978 3.286560 2.501267 1.017476 4.712628 3.871423 6.507274 4.521742 6.924351 2.048739 7.377361 6.545317 6.702943 3.628989 0.000000 5.994224 4.872222 8.426717 6.166472 2.631576 3.280499 1.015628 4.783026 4.433165 7.163332 4.058198 7.243805 2.113598 8.148522 7.170869 6.516928 2.458901 1.759506 0.000000 C6H6N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1547999999999 AuxInfo=1/0/N:10,12,8,11,9,13,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:19SO1O1NNN2NC3C3CC3C3C3HHHHHH/rB:;;;;;;s4;s1s6s8;s1;s2s5s8;s3s4s10;s5s6s7;s10;s10;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 1.2074918 0.5475038 0.3817850 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= 4465 NPrTT= 22868 LenC2= 4096 LenP2D= 14079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.79D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -998.679515079885 -997.679311166212 1.000203913673 -998.404471703968 -0.725160537757 -998.942062275662 -0.537590571693 -998.958499694116 -0.016437418454 -998.982931762993 -0.024432068877 -998.986504138413 -0.003572375419 -998.987661252499 -0.001157114087 -998.987848535571 -0.000187283071 -998.987855527790 -0.000006992219 -998.987904307548 -0.000048779758 -998.987903823386 0.000000484162 -998.987904568140 -0.000000744754 -998.987904600718 -0.000000032578 -998.987904628229 -0.000000027511 -998.987904630720 -0.000000002491 -998.987904630899 -0.000000000179 -998.987904630911 -0.000000000012 -998.987904630929 -0.000000000018 -998.987904631 19 9.953275212964e+02 -4.100138475267e+03 1.231080696679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860762. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.41D-15 1.67D-09 XBig12= 5.24D+02 1.31D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.41D-15 1.67D-09 XBig12= 1.69D+02 1.82D+00. 57 vectors produced by pass 2 Test12= 8.41D-15 1.67D-09 XBig12= 8.85D-01 1.23D-01. 57 vectors produced by pass 3 Test12= 8.41D-15 1.67D-09 XBig12= 1.06D-03 4.49D-03. 54 vectors produced by pass 4 Test12= 8.41D-15 1.67D-09 XBig12= 4.16D-07 6.80D-05. 13 vectors produced by pass 5 Test12= 8.41D-15 1.67D-09 XBig12= 3.73D-11 5.47D-07. 2 vectors produced by pass 6 Test12= 8.41D-15 1.67D-09 XBig12= 4.43D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 297 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.929 5.426 131.535 0.642 0.928 52.496 384.278 37.149 334.313 -0.965 8.137 81.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT693.500S 2017-11-22T04:30:03.000+01:00 -88.11295 -18.75498 -18.74861 -14.08128 -14.05738 -14.05092 -14.01983 -10.05417 -10.02845 -10.01979 -9.99186 -9.96981 -9.94894 -7.71388 -5.73693 -5.73233 -5.72311 -0.98275 -0.96205 -0.94460 -0.88125 -0.86059 -0.85333 -0.75411 -0.72152 -0.65463 -0.63390 -0.60135 -0.56947 -0.56430 -0.51641 -0.49877 -0.48211 -0.46561 -0.44475 -0.42973 -0.42579 -0.38034 -0.37503 -0.36946 -0.35846 -0.35185 -0.33973 -0.31022 -0.27248 -0.26243 -0.25104 -0.23451 -0.23308 -0.21145 -0.18780 -0.08580 -0.05328 -0.03339 -0.00568 0.01149 0.01826 0.05187 0.06505 0.07145 0.08700 0.11268 0.12990 0.13357 0.13943 0.16397 0.17150 0.18527 0.20650 0.22399 0.22909 0.24606 0.26270 0.26736 0.26868 0.28187 0.29745 0.30021 0.31347 0.32109 0.33606 0.34971 0.35477 0.36466 0.37291 0.39830 0.40424 0.43162 0.43606 0.44052 0.46020 0.47847 0.48698 0.51256 0.51813 0.52503 0.53841 0.57690 0.58221 0.60424 0.63189 0.64153 0.66267 0.67579 0.68888 0.72631 0.74093 0.76797 0.78054 0.78677 0.79538 0.81045 0.83237 0.85323 0.86634 0.89182 0.90109 0.91932 0.93418 0.98062 1.02174 1.03945 1.07449 1.08808 1.11014 1.12399 1.20411 1.28968 1.37820 1.39553 1.44969 1.63925 1.69874 5.11006 5.12063 5.20801 7.42424 22.29643 22.38640 22.41421 22.53999 22.57105 22.66633 31.40025 31.44311 31.48554 31.51457 41.53238 41.55340 191.67742 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N N N C C C C C C H H H H H H 0.308643 -0.278539 -0.231000 -0.382370 -0.395537 -0.034587 -0.618113 0.346304 -0.377215 -0.763193 0.128803 0.155804 0.172435 0.293994 0.297576 0.360793 0.334624 0.356721 0.324858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N N N C C C C C C 0.308643 -0.278539 -0.231000 -0.021577 -0.060913 -0.034587 0.063466 0.346304 -0.377215 -0.171623 0.128803 0.155804 0.172435 0.00000 -2.90709533e+00 -9.16387584e-01 4.24961747e-01 1.87928673e+02 5.42585784e+00 1.31535291e+02 6.42276065e-01 9.28449177e-01 5.24961616e+01 -6.3527 0.0005 0.0007 0.0019 5.7425 6.7875 67.3680 97.2595 134.7585 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 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 67.3659 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