Gaussian 09 GINC-KIMIK2124 CBGUSER 000078589 EM64L-G09RevD.01 13-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 152.1307 0 1 AuxInfo=1/0/N:8,9,6,7,10,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:16SO1O1NNC3C3C3CC3HHHHHH/rB:;;;;;s2s4s6;s5s6;s1s6;s3s4s5;s8;s9;s9;s4;s5;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16955.inp" -scrdir="/scratch/" chk=000078589.chk nprocshared=8 mem=31GB #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 000078589 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 8 9 9 9 16 7 10 7 10 14 8 10 15 7 8 9 11 12 13 1.8057 1.3413 1.2284 1.2314 1.3892 1.3965 1.0161 1.3676 1.3859 1.0157 1.4923 1.3389 1.4944 1.084 1.0957 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 10 8 8 10 7 7 8 2 2 4 5 5 6 1 1 1 6 6 12 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 16 10 14 14 10 15 15 8 9 9 4 6 6 6 11 11 6 12 13 12 13 13 4 5 5 96.8046 126.2697 116.9093 116.821 123.244 117.8076 118.9484 118.208 118.1169 123.6751 123.4951 121.4834 115.0214 122.9351 114.8851 122.1799 109.8093 108.1451 109.7652 110.5388 111.8344 106.6381 122.7192 122.959 114.3218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 14 14 7 7 14 14 10 10 15 15 8 8 15 15 8 8 9 9 7 7 9 9 7 7 7 8 8 8 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 12 13 2 6 2 6 3 5 3 5 6 11 6 11 3 4 3 4 2 4 2 4 5 11 5 11 1 12 13 1 12 13 64.4867 -174.8182 -58.846 -179.8784 0.0727 0.0431 179.9943 179.9024 -0.0572 -0.0192 -179.9788 0.0195 -179.9973 -179.9683 0.0148 -179.9516 0.0079 0.0361 179.9956 179.9123 -0.0399 -0.0684 179.9794 -0.0022 -179.9842 179.9773 -0.0046 -90.0214 150.7409 32.0879 89.999 -29.2387 -147.8917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 100 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2751 LenP2D= 9851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.87D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00724 0.01472 0.01507 0.01785 0.01822 0.02006 0.02276 0.02445 0.02673 0.04074 0.05251 0.06285 0.10783 0.13856 0.14722 0.15974 0.16029 0.16464 0.18369 0.22246 0.22509 0.23950 0.24634 0.24985 0.25155 0.25465 0.26385 0.32422 0.33727 0.34294 0.34453 0.35610 0.43560 0.44978 0.45007 0.45161 0.46324 0.50978 0.56397 0.89274 0.90992 RFO step: Lambda=-5.68903799D-07. 1 2 3 0.00124068 0.00000133 0.00000000 0.00000172 0.00000131 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.62028 2.61852 2.39285 2.37668 2.69021 2.65372 1.93753 2.62978 2.66700 1.93049 2.78699 2.60082 2.83309 2.06638 2.08046 2.07981 1.64533 2.22902 2.03244 2.02168 2.16103 2.11448 2.00767 2.07105 2.05388 2.15817 2.09998 2.17944 2.00377 2.13267 2.02265 2.12784 1.97062 1.82485 1.85460 1.95645 1.94103 1.91002 2.16889 2.14552 1.96878 1.21901 -2.93284 -0.91327 3.12790 -0.01123 -0.00333 3.14073 -3.13775 0.00569 -0.00647 3.13697 -0.00399 -3.14008 3.14085 0.00475 -3.13736 0.00242 0.00117 3.14094 -3.13018 0.00881 -0.00214 3.13686 -0.00211 3.13365 -3.12929 0.00647 -1.25025 2.97732 0.83274 1.87706 -0.17855 -2.32313 -0.00010 0.00010 0.00037 0.00017 0.00005 0.00009 0.00003 0.00013 -0.00002 0.00003 -0.00010 0.00005 0.00007 0.00000 0.00002 0.00003 0.00006 0.00000 0.00005 -0.00004 -0.00001 0.00003 -0.00001 0.00005 -0.00003 -0.00002 -0.00008 0.00008 0.00000 -0.00003 0.00000 0.00003 0.00012 -0.00005 0.00001 0.00000 -0.00010 0.00002 -0.00003 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00003 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00046 0.00000 -0.00006 -0.00003 -0.00011 0.00009 0.00001 0.00007 -0.00008 -0.00001 0.00005 -0.00003 0.00006 0.00001 0.00005 0.00002 0.00010 0.00006 0.00001 -0.00007 -0.00001 -0.00006 0.00008 -0.00003 0.00005 -0.00002 0.00010 -0.00008 -0.00003 0.00003 -0.00004 0.00001 0.00008 0.00023 0.00019 -0.00024 -0.00004 -0.00020 -0.00006 0.00010 -0.00004 0.00095 0.00085 0.00082 0.00088 -0.00025 0.00073 -0.00041 0.00017 -0.00005 0.00032 0.00010 -0.00012 -0.00024 -0.00002 -0.00015 0.00003 0.00024 -0.00006 0.00016 -0.00083 0.00038 -0.00086 0.00035 -0.00022 -0.00008 -0.00019 -0.00005 0.00129 0.00110 0.00156 0.00126 0.00107 0.00153 -0.00112 0.00044 0.00047 0.00021 0.00003 0.00031 0.00008 0.00037 -0.00012 0.00007 -0.00029 0.00007 0.00038 0.00000 0.00005 0.00019 0.00011 -0.00004 0.00041 -0.00037 -0.00005 0.00009 -0.00004 0.00022 -0.00014 -0.00009 -0.00030 0.00033 -0.00003 -0.00015 -0.00011 0.00026 0.00078 -0.00023 0.00042 0.00001 -0.00079 -0.00014 -0.00024 0.00019 0.00005 -0.00339 -0.00310 -0.00317 0.00034 0.00114 -0.00012 0.00068 0.00124 -0.00175 0.00169 -0.00129 -0.00022 -0.00013 -0.00034 -0.00025 -0.00170 0.00124 -0.00159 0.00135 0.00092 0.00008 0.00053 -0.00031 -0.00049 -0.00059 -0.00008 -0.00017 0.00097 0.00073 0.00149 0.00057 0.00033 0.00108 -0.00157 0.00044 0.00041 0.00018 -0.00008 0.00040 0.00009 0.00044 -0.00020 0.00007 -0.00024 0.00004 0.00044 0.00002 0.00009 0.00020 0.00021 0.00003 0.00042 -0.00044 -0.00006 0.00002 0.00004 0.00020 -0.00009 -0.00011 -0.00019 0.00025 -0.00005 -0.00012 -0.00015 0.00027 0.00086 0.00000 0.00061 -0.00023 -0.00083 -0.00034 -0.00030 0.00029 0.00001 -0.00245 -0.00224 -0.00236 0.00122 0.00088 0.00062 0.00028 0.00141 -0.00179 0.00201 -0.00119 -0.00033 -0.00037 -0.00036 -0.00040 -0.00167 0.00148 -0.00165 0.00151 0.00010 0.00046 -0.00033 0.00004 -0.00071 -0.00067 -0.00026 -0.00022 0.00226 0.00183 0.00305 0.00182 0.00139 0.00261 3.61871 2.61897 2.39326 2.37686 2.69013 2.65412 1.93762 2.63022 2.66680 1.93055 2.78675 2.60086 2.83352 2.06639 2.08056 2.08001 1.64554 2.22905 2.03286 2.02124 2.16097 2.11450 2.00771 2.07125 2.05379 2.15806 2.09979 2.17968 2.00372 2.13256 2.02250 2.12811 1.97148 1.82486 1.85521 1.95622 1.94020 1.90968 2.16859 2.14581 1.96878 1.21656 -2.93508 -0.91563 3.12912 -0.01035 -0.00271 3.14101 -3.13634 0.00390 -0.00446 3.13578 -0.00433 -3.14046 3.14048 0.00435 -3.13903 0.00390 -0.00047 -3.14073 -3.13009 0.00927 -0.00246 3.13689 -0.00282 3.13298 -3.12955 0.00625 -1.24799 2.97916 0.83579 1.87888 -0.17716 -2.32052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000064 0.003713 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.699098e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 4 4 5 5 5 6 6 6 8 9 9 9 16 7 10 7 10 14 8 10 15 7 8 9 11 12 13 1.9158 1.3857 1.2662 1.2577 1.4236 1.4043 1.0253 1.3916 1.4113 1.0216 1.4748 1.3763 1.4992 1.0935 1.1009 1.1006 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 7 7 10 8 8 10 7 7 8 2 2 4 5 5 6 1 1 1 6 6 12 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 16 10 14 14 10 15 15 8 9 9 4 6 6 6 11 11 6 12 13 12 13 13 4 5 5 94.2704 127.7136 116.4502 115.8338 123.818 121.1506 115.0312 118.6624 117.6786 123.6542 120.3199 124.8725 114.8074 122.1932 115.8895 121.9165 112.9082 104.5565 106.2605 112.0963 111.2128 109.4362 124.268 122.9294 112.8025 -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 = -0.0001|-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|-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 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 16 16 16 10 10 14 14 7 7 14 14 10 10 15 15 8 8 15 15 8 8 9 9 7 7 9 9 7 7 7 8 8 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 6 12 13 2 6 2 6 3 5 3 5 6 11 6 11 3 4 3 4 2 4 2 4 5 11 5 11 1 12 13 1 12 69.8439 -168.0392 -52.3266 179.2153 -0.6433 -0.1908 179.9506 -179.78 0.326 -0.3707 179.7352 -0.2287 -179.9136 179.9572 0.2724 -179.7573 0.1384 0.0671 -180.0372 -179.3463 0.505 -0.1225 179.7288 -0.1211 179.5449 -179.2953 0.3707 -71.6341 170.588 47.7126 107.5477 -10.2303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1307 AuxInfo=1/0/N:8,9,6,7,10,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:16SO1O1NNC3C3C3CC3HHHHHH/rB:;;;;;s2s4s6;s5s6;s1s6;s3s4s5;s8;s9;s9;s4;s5;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.650271 0.000000 6.422024 4.614617 0.000000 4.694581 2.307003 2.307701 0.000000 4.676110 4.021184 2.300806 2.337770 0.000000 2.706023 2.377103 4.086721 2.431123 2.377795 0.000000 3.537482 1.228403 3.600726 1.389175 2.792785 1.492289 0.000000 3.498906 3.551877 3.551076 2.713841 1.367613 1.338852 2.430682 0.000000 1.805687 2.850940 5.580874 3.793582 3.767351 1.494374 2.561638 2.498887 0.000000 5.244384 3.604838 1.231355 1.396521 1.385878 2.855496 2.485045 2.422622 4.349555 0.000000 3.618702 4.484286 4.372251 3.794055 2.071948 2.124461 3.443317 1.083965 2.764066 3.356229 0.000000 2.386050 3.846009 6.064803 4.535435 4.024984 2.140680 3.436320 2.677590 1.095660 4.857102 2.540310 0.000000 2.407366 2.552966 6.061733 4.046204 4.495850 2.155930 2.698780 3.343895 1.094595 4.851057 3.730808 1.756528 0.000000 5.433423 2.529722 2.523871 1.016098 3.254510 3.354320 2.059109 3.729933 4.609882 2.064763 4.809745 5.421785 4.704272 0.000000 5.380409 5.036506 2.551492 3.269113 1.015697 3.269622 3.808157 2.048909 4.547545 2.077246 2.299140 4.632803 5.350737 4.109823 0.000000 1.341342 2.907978 6.164171 4.236148 4.834577 2.871161 3.096382 3.888505 2.373530 5.047506 4.333802 3.307107 2.620425 4.776935 5.668285 0.000000 2.4140991 0.7060933 0.5969930 -10.06288 -10.02924 -9.98033 -9.93974 -9.93806 -7.68264 -5.70582 -5.70073 -5.69074 -1.01886 -0.99049 -0.92540 -0.87693 -0.77962 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-0.09654 0.10225 -0.03960 0.32018 0.06919 -0.08572 -0.34473 -0.31009 0.00211 -0.02087 0.00946 0.01009 0.02772 -0.00579 -0.02274 -0.00332 0.02704 -0.06158 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74099 1.22744 0.97616 1.01021 1.06737 0.86771 1.80715 1.79804 1.79333 0.21025 0.21057 0.21198 0.80433 0.70404 0.63378 0.89223 0.59691 0.43411 1.13245 0.85923 0.97105 0.84292 1.22203 1.14495 1.03739 0.37612 0.26224 0.37330 1.13247 0.85924 0.97253 0.83788 1.04037 1.30280 1.05998 0.21097 0.43621 0.37554 1.15915 0.83107 0.83469 0.70098 0.99502 0.99694 1.15123 0.06409 0.19154 0.45388 1.15907 0.83120 0.83214 0.68124 1.00208 0.99698 1.16117 0.07389 0.15880 0.43616 1.17428 0.81409 0.74994 0.34263 0.90617 0.89135 0.83436 -0.14683 -0.13040 0.24197 1.17445 0.81403 0.79194 0.20370 0.84702 0.91967 0.76132 0.06982 0.13527 0.16210 1.17432 0.81412 0.76114 0.44968 0.84043 0.99634 0.79101 0.03942 0.17614 0.20267 1.17417 0.81422 0.70819 0.88249 0.86401 0.98288 0.86621 0.12465 0.34863 0.13928 1.17437 0.81445 0.79240 0.10549 0.88211 0.85354 0.80501 0.06530 0.21065 0.14646 0.51847 0.21579 0.51114 0.21046 0.50649 0.17478 0.48430 0.14987 0.48932 0.15618 0.51110 0.36784 0.3121 -3.1315 -1.2795 3.3972 -83.4042 -60.3404 -64.6105 -0.3153 1.3423 4.4964 -13.9525 9.1113 4.8412 -0.3153 1.3423 4.4964 62.5626 -16.4728 -18.9655 52.3314 11.2265 -23.8553 22.7032 9.6971 -9.5258 -7.4033 -2122.8423 -446.3245 -181.6754 -81.1202 79.4699 -26.3284 20.9985 61.9799 10.0600 -345.4164 -311.9741 -112.3925 28.2477 31.3834 -21.6044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1307 AuxInfo=1/0/N:8,9,6,7,10,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:16SO1O1NNC3C3C3CC3HHHHHH/rB:;;;;;s2s4s6;s5s6;s1s6;s3s4s5;s8;s9;s9;s4;s5;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.439235 0.000000 6.634556 4.688190 0.000000 4.709905 2.334529 2.354296 0.000000 4.982802 4.091742 2.345922 2.345213 0.000000 2.855482 2.431851 4.167904 2.442027 2.423145 0.000000 3.457212 1.266244 3.686396 1.423596 2.827506 1.474811 0.000000 3.832949 3.635942 3.622999 2.733576 1.391622 1.376295 2.452836 0.000000 1.915769 2.909552 5.666788 3.811606 3.818016 1.499205 2.544953 2.535494 0.000000 5.432488 3.659837 1.257682 1.404290 1.411313 2.910369 2.538594 2.472769 4.409143 0.000000 4.065426 4.575661 4.457594 3.824049 2.112151 2.163602 3.467488 1.093481 2.803532 3.419962 0.000000 2.437709 3.986578 6.182193 4.605906 4.073238 2.168273 3.482334 2.685921 1.100934 4.947492 2.503932 0.000000 2.462160 2.755624 6.144527 4.112929 4.502941 2.157072 2.761249 3.323852 1.100587 4.907789 3.675041 1.797146 0.000000 5.368441 2.525597 2.561892 1.025298 3.270482 3.367196 2.092401 3.758868 4.626916 2.068356 4.849131 5.505383 4.791746 0.000000 5.791407 5.112520 2.530574 3.260469 1.021569 3.346270 3.848875 2.109742 4.642623 2.062875 2.400024 4.721913 5.375775 4.100264 0.000000 1.385664 2.540825 6.447993 4.285843 5.212517 3.045412 3.013408 4.269901 2.446545 5.301351 4.801890 3.346029 2.580054 4.716574 6.141490 0.000000 2.4750131 0.6643502 0.5690632 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2742 LenP2D= 9757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.95D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -851.280883014118 -850.973596290381 0.307286723737 -851.340930896557 -0.367334606176 -851.526977050695 -0.186046154138 -851.530231765378 -0.003254714683 -851.532165406705 -0.001933641327 -851.532701974982 -0.000536568277 -851.532767006029 -0.000065031047 -851.532771633758 -0.000004627729 -851.532772344839 -0.000000711081 -851.532896136420 -0.000123791581 -851.532896320808 -0.000000184388 -851.532896255763 0.000000065045 -851.532896375842 -0.000000120079 -851.532896380213 -0.000000004371 -851.532896381449 -0.000000001236 -851.532896381518 -0.000000000069 -851.532896381514 0.000000000004 -851.532896381526 -0.000000000012 -851.532896382 19 8.492373148941e+02 -3.195932907746e+03 9.006407218129e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27382980. IVT= 63462 IEndB= 63462 NGot= 4160749568 MDV= 4134328677 LenX= 4134328677 LenY= 4134313836 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22783424e-01 -1.23202509e+00 -5.03376670e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.030700524 -0.023330512 0.023285593 -0.022874065 0.050860354 0.001732899 0.041356813 0.002027229 0.006859551 0.003363466 -0.001253186 0.000685025 0.003571907 -0.009863693 0.000835417 -0.004969431 0.029873672 -0.007992590 -0.008294140 -0.048025277 -0.005729566 -0.002186775 -0.025627805 -0.005010696 0.015981471 0.003344870 -0.022713723 -0.010062076 0.002806650 -0.001392566 -0.003888591 -0.006109842 -0.001145899 -0.003035168 -0.005279232 0.001233295 0.001651982 0.005352789 -0.000666487 0.005719022 0.005409707 0.001337125 0.009416551 0.001344591 0.001822694 0.004949556 0.018469684 0.006859930 0.050860354 0.016260543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -851.547499772760 -851.547529492920 -0.000029720159 -851.547528914177 0.000000578743 -851.547529737541 -0.000000823365 -851.547529772295 -0.000000034754 -851.547529783480 -0.000000011185 -851.547529785669 -0.000000002189 -851.547529785764 -0.000000000095 -851.547529785795 -0.000000000031 -851.547529785778 0.000000000017 -851.547529786 10 8.484780455655e+02 -3.173456886339e+03 8.899023251185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27381762. IVT= 63462 IEndB= 63462 NGot= 4160749568 MDV= 4134328677 LenX= 4134328677 LenY= 4134313836 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= 7260 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 O O O O O O O O O O O O O O O O O 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 -88.078308 -18.767789 -18.764116 -14.086814 -14.070485 -10.067300 -10.035396 -9.995057 -9.950579 -9.949118 -7.680179 -5.703347 -5.699051 -5.688623 -1.005605 -0.973199 -0.916189 -0.867607 -0.771729 -0.702324 -0.649524 -0.626899 -0.607440 -0.533154 -0.531329 -0.492613 -0.446268 -0.440789 -0.407060 -0.403251 -0.382891 -0.378085 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N N C C C C C H H H H H H 0.013389 -0.221674 -0.227980 -0.378605 -0.332731 0.322444 0.120679 -0.245263 -0.904750 0.150227 0.265748 0.278391 0.318730 0.365831 0.354497 0.121067 0.00000 -10.06730 -10.03540 -9.99506 -9.95058 -9.94912 -7.68018 -5.70335 -5.69905 -5.68862 -1.00561 -0.97320 -0.91619 -0.86761 -0.77173 -0.70232 -0.64952 -0.62690 -0.60744 -0.53315 -0.53133 -0.49261 -0.44627 -0.44079 -0.40706 -0.40325 -0.38289 -0.37808 -0.37107 -0.35643 -0.33806 -0.29906 -0.26142 -0.25706 -0.23268 -0.23083 -0.20302 -0.09681 -0.05764 -0.00622 0.01789 0.02437 0.05505 0.06213 0.08308 0.11041 0.12053 0.12864 0.14175 0.16190 0.16971 0.20795 0.20876 0.22418 0.23936 0.25837 0.28049 0.28415 0.30375 0.31377 0.32071 0.32949 0.34521 0.34796 0.37271 0.42098 0.44879 0.45581 0.46990 0.48749 0.49843 0.50674 0.52996 0.54935 0.55935 0.57301 0.59901 0.62169 0.68471 0.71407 0.72636 0.75311 0.76544 0.77842 0.79758 0.81676 0.82720 0.85691 0.87752 0.93039 0.94870 0.97287 0.99817 1.00856 1.09150 1.13480 1.16148 1.20433 1.32159 1.37423 1.62302 1.69396 5.12198 5.14622 5.15222 7.31818 22.27244 22.36516 22.51011 22.57781 22.65772 31.40213 31.44218 41.51289 41.54354 191.54216 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.07831 -18.76779 -18.76412 -14.08681 -14.07049 -10.06730 -10.03540 -9.99506 -9.95058 -9.94912 -7.68018 -5.70335 -5.69905 -5.68862 -1.00561 -0.97320 -0.91619 -0.86761 -0.77173 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74104 1.22738 0.97704 1.00983 1.07096 0.88767 1.80560 1.79424 1.79621 0.21079 0.21116 0.21208 0.77977 0.65296 0.66220 0.88970 0.53063 0.58275 1.13253 0.85916 0.97394 0.86153 1.22262 1.10856 1.04187 0.39391 0.27177 0.38391 1.13253 0.85918 0.97602 0.85115 1.02074 1.28924 1.06778 0.22033 0.43808 0.38602 1.15920 0.83106 0.83333 0.72303 0.97990 0.99680 1.13915 0.06889 0.20692 0.45491 1.15913 0.83119 0.83111 0.70477 0.98959 0.99377 1.14741 0.08483 0.17367 0.43530 1.17431 0.81415 0.75319 0.33984 0.90489 0.88051 0.83124 -0.17631 -0.13896 0.23182 1.17454 0.81403 0.79213 0.23526 0.82413 0.90795 0.75718 0.06524 0.11813 0.16658 1.17440 0.81416 0.76265 0.48119 0.82569 0.97823 0.78137 0.05184 0.16890 0.21185 1.17430 0.81423 0.70788 0.89137 0.84974 0.96753 0.83541 0.12633 0.32045 0.16858 1.17445 0.81447 0.79365 0.12949 0.87221 0.83914 0.79420 0.05446 0.20975 0.15371 0.51268 0.22210 0.51005 0.22659 0.50476 0.19508 0.48067 0.15340 0.48638 0.15978 0.48677 0.37345 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N N C C C C C H H H H H H -0.041995 -0.249799 -0.241063 -0.393199 -0.350785 0.385318 0.144847 -0.250281 -0.855809 0.164470 0.265227 0.263363 0.300161 0.365927 0.353842 0.139776 0.00000 1.53666839e-01 -1.34994127e+00 -7.69861508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3906 -3.4312 -1.9568 3.9692 -83.7934 -58.9343 -66.1232 -0.6667 2.2721 4.4600 -14.1765 10.6827 3.4938 -0.6667 2.2721 4.4600 64.2561 -22.9663 -28.1348 48.5670 5.7837 -26.8095 27.5221 7.8621 -13.2077 -4.7788 -2257.2297 -426.2326 -203.9664 -51.3559 102.7186 10.1627 -7.6074 94.5459 -20.5618 -346.4731 -341.6436 -108.6415 20.7507 34.3647 -11.5464 0 -851.5475298 4.238E-9 1.236E-4 -10.5398448,7.9423071,2.5975377,-0.4956525,1.689258,3.3159378 C01 [X(C5H6N2O2S1)] 0.1536668 -1.3499413 -0.7698615 @ 0.000006264 -0.000108600 -0.000139253 -0.000140475 0.000349069 0.000025334 0.000156176 0.000019470 0.000103825 -0.000070916 0.000098452 0.000067844 0.000086648 0.000033376 0.000069302 0.000178300 0.000183440 -0.000052046 0.000002753 -0.000473890 -0.000030980 -0.000150112 -0.000064538 -0.000043602 -0.000135189 -0.000043246 0.000220100 -0.000085146 -0.000081669 -0.000256815 0.000013825 -0.000010483 0.000010891 -0.000015060 -0.000023318 0.000002676 0.000044771 0.000035285 -0.000033660 0.000049517 0.000003556 0.000011302 0.000034993 -0.000009527 0.000000570 0.000023652 0.000092622 0.000044513 152.1307 AuxInfo=1/0/N:8,9,6,7,10,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:16SO1O1NNC3C3C3CC3HHHHHH/rB:;;;;;s2s4s6;s5s6;s1s6;s3s4s5;s8;s9;s9;s4;s5;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000078589 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H6N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.1307 0 1 AuxInfo=1/0/N:8,9,6,7,10,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:16SO1O1NNC3C3C3CC3HHHHHH/rB:;;;;;s2s4s6;s5s6;s1s6;s3s4s5;s8;s9;s9;s4;s5;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25624.inp" -scrdir="/scratch/" chk=000078589-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 000078589 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 (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| 0.000482 0.000130 0.014524 0.004101 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.692840e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 583.5289950548 120 276 120 41 41 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1307 AuxInfo=1/0/N:8,9,6,7,10,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:16SO1O1NNC3C3C3CC3HHHHHH/rB:;;;;;s2s4s6;s5s6;s1s6;s3s4s5;s8;s9;s9;s4;s5;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.439235 0.000000 6.634556 4.688190 0.000000 4.709905 2.334528 2.354297 0.000000 4.982802 4.091742 2.345922 2.345213 0.000000 2.855481 2.431851 4.167904 2.442027 2.423145 0.000000 3.457211 1.266244 3.686396 1.423595 2.827505 1.474810 0.000000 3.832948 3.635942 3.622999 2.733576 1.391621 1.376295 2.452836 0.000000 1.915769 2.909553 5.666789 3.811606 3.818016 1.499205 2.544953 2.535495 0.000000 5.432487 3.659837 1.257682 1.404290 1.411314 2.910369 2.538594 2.472769 4.409143 0.000000 4.065426 4.575661 4.457593 3.824049 2.112150 2.163602 3.467487 1.093481 2.803533 3.419962 0.000000 2.437708 3.986578 6.182193 4.605905 4.073237 2.168273 3.482334 2.685921 1.100934 4.947492 2.503932 0.000000 2.462160 2.755625 6.144528 4.112929 4.502941 2.157073 2.761249 3.323853 1.100587 4.907789 3.675041 1.797147 0.000000 5.368440 2.525596 2.561893 1.025298 3.270482 3.367195 2.092400 3.758868 4.626916 2.068356 4.849130 5.505383 4.791746 0.000000 5.791406 5.112520 2.530574 3.260469 1.021569 3.346270 3.848875 2.109741 4.642623 2.062875 2.400024 4.721912 5.375776 4.100264 0.000000 1.385663 2.540826 6.447994 4.285844 5.212517 3.045413 3.013408 4.269902 2.446545 5.301351 4.801890 3.346029 2.580054 4.716574 6.141490 0.000000 C5H6N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1307 AuxInfo=1/0/N:8,9,6,7,10,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:16SO1O1NNC3C3C3CC3HHHHHH/rB:;;;;;s2s4s6;s5s6;s1s6;s3s4s5;s8;s9;s9;s4;s5;s1;/rC:;;;;;;;;;;;;;;;; 2.4750132 0.6643502 0.5690632 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= 2926 NPrTT= 14762 LenC2= 2742 LenP2D= 9757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.95D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -851.295721505017 -850.876569665663 0.419151839354 -851.284488780030 -0.407919114367 -851.540511934488 -0.256023154458 -851.543520431174 -0.003008496685 -851.546491152113 -0.002970720940 -851.547417957688 -0.000926805574 -851.547540162343 -0.000122204655 -851.547548342149 -0.000008179806 -851.547549205933 -0.000000863784 -851.547522198641 0.000027007292 -851.547522218341 -0.000000019700 -851.547522219865 -0.000000001524 -851.547522331155 -0.000000111291 -851.547522344738 -0.000000013582 -851.547522344932 -0.000000000195 -851.547522344956 -0.000000000024 -851.547522344965 -0.000000000009 -851.547522344969 -0.000000000003 -851.547522345 19 8.484780890543e+02 -3.173457110743e+03 8.899025042888e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27381718. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27370500. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.35D-15 1.96D-09 XBig12= 3.03D+02 9.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.35D-15 1.96D-09 XBig12= 1.16D+02 2.00D+00. 48 vectors produced by pass 2 Test12= 6.35D-15 1.96D-09 XBig12= 5.22D-01 1.44D-01. 48 vectors produced by pass 3 Test12= 6.35D-15 1.96D-09 XBig12= 7.70D-04 5.39D-03. 42 vectors produced by pass 4 Test12= 6.35D-15 1.96D-09 XBig12= 1.96D-07 5.10D-05. 6 vectors produced by pass 5 Test12= 6.35D-15 1.96D-09 XBig12= 8.42D-12 4.48D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.96D-09 XBig12= 1.38D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 242 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.087 9.429 90.266 1.759 -2.404 52.527 255.067 50.209 202.152 10.004 -0.850 87.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT387.400S 2017-06-13T09:08:37.000+02:00 -88.07831 -18.76779 -18.76411 -14.08681 -14.07048 -10.06730 -10.03540 -9.99505 -9.95058 -9.94912 -7.68018 -5.70334 -5.69905 -5.68862 -1.00560 -0.97320 -0.91619 -0.86760 -0.77173 -0.70232 -0.64952 -0.62690 -0.60744 -0.53315 -0.53133 -0.49261 -0.44627 -0.44079 -0.40706 -0.40325 -0.38289 -0.37808 -0.37107 -0.35643 -0.33805 -0.29906 -0.26141 -0.25705 -0.23268 -0.23083 -0.20302 -0.09681 -0.05764 -0.00622 0.01789 0.02437 0.05506 0.06213 0.08308 0.11042 0.12052 0.12865 0.14175 0.16190 0.16972 0.20797 0.20878 0.22419 0.23935 0.25837 0.28051 0.28420 0.30376 0.31379 0.32069 0.32957 0.34522 0.34799 0.37271 0.42105 0.44879 0.45581 0.46988 0.48750 0.49841 0.50674 0.52995 0.54933 0.55933 0.57298 0.59900 0.62165 0.68470 0.71404 0.72635 0.75310 0.76547 0.77839 0.79759 0.81675 0.82720 0.85690 0.87754 0.93039 0.94869 0.97287 0.99818 1.00855 1.09151 1.13481 1.16149 1.20433 1.32159 1.37427 1.62302 1.69394 5.12199 5.14622 5.15221 7.31819 22.27244 22.36517 22.51012 22.57781 22.65773 31.40213 31.44218 41.51289 41.54354 191.54216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N N C C C C C H H H H H H -0.042002 -0.249805 -0.241074 -0.393251 -0.350833 0.385346 0.144878 -0.250258 -0.855783 0.164514 0.265253 0.263348 0.300146 0.365909 0.353836 0.139775 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O N N C C C C C 0.097773 -0.249805 -0.241074 -0.027342 0.003003 0.385346 0.144878 0.014996 -0.292289 0.164514 0.00000 -2.42922274e-01 -1.44914143e+00 5.28928645e-01 1.29087449e+02 9.42878773e+00 9.02661842e+01 1.75905784e+00 -2.40419111e+00 5.25272951e+01 -6.8348 -0.0023 -0.0018 -0.0005 1.2448 5.9485 63.6412 82.2544 159.7962 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 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 63.5942 82.2494 159.7958 173.6085 259.1100 304.6811 344.9105 368.9141 404.5805 475.0334 524.3969 564.4742 627.8814 639.1436 701.8453 723.7819 734.5727 767.1616 784.2743 794.3110 900.7091 925.2570 963.3643 1125.6851 1174.7372 1194.3876 1236.1168 1252.0430 1336.5337 1365.9059 1388.4703 1435.7041 1447.1541 1610.9759 1656.2270 1686.0315 2438.3806 3051.1886 3126.3203 3168.4407 3525.3106 3563.8888 7.7686 7.2866 7.3870 8.9504 2.1383 1.1696 8.3700 9.3194 3.1976 6.4112 7.7846 5.3017 2.8003 1.5832 2.0609 5.0912 2.2775 1.4975 3.8738 3.6347 1.4203 2.1713 2.1305 2.4860 2.2868 1.2341 2.8160 1.4509 2.0293 1.6857 2.3737 1.1722 2.3916 6.4093 6.4049 5.7069 1.0378 1.0582 1.1074 1.0947 1.0771 1.0787 0.0185 0.0290 0.1111 0.1589 0.0846 0.0640 0.5867 0.7473 0.3084 0.8524 1.2613 0.9953 0.6504 0.3811 0.5981 1.5714 0.7241 0.5193 1.4039 1.3511 0.6789 1.0952 1.1650 1.8560 1.8593 1.0373 2.5351 1.3401 2.1358 1.8530 2.6962 1.4236 2.9510 9.8002 10.3515 9.5583 3.6354 5.8045 6.3771 6.4752 7.8869 8.0721 1.8283 3.3739 0.0782 4.1052 13.3888 39.2308 5.0557 17.8930 8.5665 34.3148 8.0544 2.2409 13.9190 106.0599 0.1946 2.0722 12.7961 84.1557 34.5736 56.2600 15.4433 7.9442 8.1552 12.8414 42.1528 39.7566 25.0503 1.3736 56.3940 5.1963 67.7534 27.7997 34.8983 126.7012 207.4627 757.1054 3.1519 15.4340 2.0526 5.0455 58.7090 95.1521 16 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 0.11 0.20 0.17 0.10 -0.12 -0.27 -0.09 0.09 0.24 0.02 -0.02 -0.08 -0.11 0.00 0.03 -0.03 -0.11 -0.14 0.04 -0.09 -0.17 -0.09 -0.07 -0.06 -0.04 -0.17 -0.07 -0.06 0.02 0.07 -0.15 -0.08 -0.03 -0.07 -0.24 -0.29 -0.13 -0.38 0.13 0.07 0.00 -0.07 -0.16 0.03 0.11 -0.02 0.17 0.41 -0.17 0.19 -0.09 0.12 -0.11 0.05 0.12 0.06 -0.27 0.11 -0.03 -0.07 -0.05 0.00 0.21 0.00 -0.10 0.12 0.07 -0.08 0.04 -0.07 -0.06 0.24 0.03 -0.14 -0.02 0.06 0.01 -0.06 -0.14 -0.07 0.34 0.07 -0.18 -0.24 0.10 -0.28 0.07 0.18 -0.01 -0.21 -0.10 0.02 0.27 -0.22 0.17 0.24 0.25 -0.03 -0.03 -0.15 0.04 0.29 -0.06 -0.02 -0.08 -0.03 0.00 -0.18 -0.12 0.02 0.29 0.00 0.02 -0.17 -0.06 0.02 -0.01 -0.07 0.03 0.08 0.01 -0.04 -0.20 -0.07 0.00 -0.01 -0.09 0.03 0.16 -0.05 -0.06 -0.24 -0.01 -0.11 -0.13 -0.02 0.00 -0.23 -0.16 0.01 0.48 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