Gaussian 09 GINC-KIMIK2022 CBGUSER 000199035 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.16669999999993 0 1 AuxInfo=1/0/N:9,11,8,12,6,7,10,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:18SN2N2N2NC3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s2;s1s3s6;s6;s8;s1s4s5;s9;s2s11;s8;s9;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32147.inp" -scrdir="/scratch/" chk=000199035.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 000199035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 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 0 2 2 2 2 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 8 8 9 9 11 11 12 7 10 6 12 4 7 10 10 17 18 7 8 9 13 11 14 12 15 16 1.7801 1.7787 1.3704 1.3544 1.333 1.3272 1.3674 1.3581 1.0101 1.0034 1.4517 1.4077 1.3978 1.0912 1.3968 1.0907 1.4071 1.087 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 4 3 10 10 17 2 2 7 1 1 3 6 6 9 8 8 11 1 1 4 9 9 12 2 2 11 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 12 7 10 17 18 18 7 8 8 3 6 6 9 13 13 11 14 14 4 5 5 12 15 15 11 16 16 87.0031 117.8422 115.5043 113.4735 120.0568 121.7499 118.1933 114.663 122.7359 122.6011 112.2891 118.6445 129.0664 118.3072 120.1292 121.5636 119.6301 119.9958 120.3741 111.7299 122.998 125.2721 118.722 120.9169 120.3611 122.7627 115.9666 121.2708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 12 12 6 6 7 4 4 3 3 17 17 18 18 2 2 8 8 2 2 7 7 6 6 13 13 8 8 14 14 9 9 15 15 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 7 7 10 10 6 6 12 12 4 7 7 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 3 6 4 5 7 8 11 16 10 1 6 1 5 1 4 1 4 1 3 1 3 9 13 9 13 11 14 11 14 12 15 12 15 2 16 2 16 -0.0078 179.9958 0.0096 -179.9895 -179.9963 0.0021 -0.0012 -179.9948 0.0035 0.0042 -179.9999 -0.0096 179.9895 -179.9832 0.0178 -0.0301 179.9709 0.0043 -179.9913 -179.9941 0.0103 -0.002 179.9977 179.9963 -0.004 0.0008 179.9999 -179.9989 0.0003 0.0001 -179.9993 -179.999 0.0016 0.0001 179.9934 179.9995 -0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3593 LenP2D= 12395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.55D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01322 0.01405 0.01543 0.01788 0.01811 0.02021 0.02047 0.02064 0.02083 0.02095 0.02125 0.02175 0.02236 0.02245 0.02246 0.14336 0.15749 0.16000 0.16003 0.16008 0.16034 0.17636 0.21745 0.22031 0.22561 0.24767 0.25025 0.25055 0.26065 0.27637 0.32818 0.34060 0.34685 0.34761 0.35224 0.36473 0.40781 0.41302 0.44135 0.45414 0.45806 0.46130 0.48078 0.50665 0.52385 0.53477 0.55456 0.59199 RFO step: Lambda=-1.36420912D-06. 1 2 3 0.00291493 0.00000624 0.00000000 0.00000343 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.49726 3.45896 2.59635 2.57315 2.63710 2.51410 2.55279 2.58962 1.92485 1.91772 2.76011 2.68849 2.66059 2.06612 2.67689 2.06927 2.67248 2.06768 2.07090 1.46111 2.05453 2.00139 1.95406 2.05241 2.13758 2.09320 2.03093 2.14294 2.10932 1.99217 2.09293 2.19809 2.06781 2.07899 2.13638 2.08136 2.09816 2.10367 2.01604 2.13638 2.13076 2.06671 2.11826 2.09821 2.15302 2.02021 2.10996 -0.00110 3.14096 0.00110 -3.14091 3.14159 0.00000 -0.00001 3.14159 -0.00002 0.00089 -3.14119 -0.00089 3.14112 -3.14144 -0.00029 0.00005 3.14119 -0.00032 -3.14139 3.14127 0.00019 0.00000 -3.14159 -3.14158 0.00002 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00045 0.00002 -0.00012 -0.00005 0.00009 -0.00006 0.00004 -0.00004 -0.00003 0.00007 0.00008 -0.00007 0.00004 0.00003 -0.00003 0.00001 0.00005 0.00003 -0.00003 0.00012 0.00003 0.00008 -0.00010 0.00025 -0.00013 -0.00011 -0.00010 0.00004 0.00007 -0.00001 -0.00018 0.00019 -0.00001 0.00006 -0.00005 -0.00002 0.00002 0.00000 -0.00009 -0.00014 0.00023 0.00000 -0.00003 0.00002 -0.00003 -0.00003 0.00006 0.00005 0.00003 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00020 0.00006 0.00063 -0.00051 -0.00026 0.00009 -0.00006 -0.00010 0.00019 -0.00003 -0.00006 -0.00001 -0.00008 -0.00002 -0.00009 -0.00004 -0.00002 -0.00009 0.00005 -0.00037 0.00011 0.00025 -0.00019 -0.00006 -0.00009 0.00004 0.00006 0.00036 -0.00069 0.00033 -0.00004 -0.00003 0.00006 -0.00001 0.00009 -0.00007 -0.00001 -0.00063 0.00064 0.00008 -0.00008 0.00000 -0.00012 -0.00001 0.00013 -0.00025 -0.00014 0.00025 0.00015 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00020 0.00009 -0.00020 -0.00010 0.00004 -0.00007 0.00005 -0.00005 -0.00007 0.00005 -0.00007 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00188 0.00008 -0.00023 -0.00014 -0.00002 0.00002 0.00014 -0.00013 -0.00006 0.00018 0.00018 -0.00019 0.00009 0.00008 -0.00006 0.00002 0.00015 0.00008 -0.00008 0.00052 0.00008 0.00050 -0.00045 0.00165 -0.00088 -0.00077 -0.00040 0.00011 0.00030 -0.00021 -0.00060 0.00081 -0.00005 0.00044 -0.00038 -0.00005 0.00008 -0.00003 -0.00035 -0.00047 0.00081 0.00004 -0.00019 0.00014 -0.00013 -0.00022 0.00035 0.00389 0.00227 -0.00391 -0.00237 0.00001 -0.00002 0.00005 0.00001 0.00007 -0.00318 -0.00145 0.00314 0.00161 -0.00064 0.00099 -0.00065 0.00099 0.00108 -0.00074 0.00111 -0.00071 -0.00001 -0.00002 -0.00004 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00005 -0.00001 -0.00193 0.00004 -0.00042 -0.00007 0.00061 -0.00049 -0.00012 -0.00004 -0.00012 0.00008 0.00037 -0.00022 0.00003 0.00007 -0.00015 0.00000 0.00006 0.00004 -0.00009 0.00042 0.00013 0.00012 -0.00035 0.00190 -0.00107 -0.00082 -0.00050 0.00014 0.00035 0.00015 -0.00129 0.00114 -0.00009 0.00041 -0.00032 -0.00006 0.00016 -0.00011 -0.00035 -0.00109 0.00145 0.00012 -0.00027 0.00014 -0.00025 -0.00023 0.00048 0.00364 0.00213 -0.00366 -0.00222 0.00001 -0.00002 0.00005 0.00001 0.00007 -0.00298 -0.00136 0.00294 0.00151 -0.00060 0.00093 -0.00060 0.00093 0.00101 -0.00069 0.00104 -0.00067 -0.00001 -0.00002 -0.00004 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00004 -0.00001 3.49533 3.45900 2.59593 2.57308 2.63771 2.51361 2.55267 2.58958 1.92473 1.91780 2.76048 2.68827 2.66062 2.06620 2.67674 2.06927 2.67254 2.06773 2.07080 1.46154 2.05466 2.00151 1.95371 2.05430 2.13651 2.09238 2.03043 2.14308 2.10967 1.99232 2.09164 2.19922 2.06772 2.07940 2.13606 2.08130 2.09832 2.10356 2.01569 2.13529 2.13221 2.06683 2.11800 2.09836 2.15277 2.01998 2.11044 0.00254 -3.14010 -0.00256 3.14005 -3.14159 -0.00001 0.00004 -3.14158 0.00005 -0.00208 3.14064 0.00205 -3.14055 3.14114 0.00063 -0.00055 -3.14106 0.00069 3.14110 -3.14088 -0.00047 -0.00001 3.14158 3.14156 -0.00003 0.00001 -3.14159 -3.14158 0.00000 0.00001 -3.14159 -3.14157 0.00001 -0.00004 3.14159 3.14156 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000447 0.000082 0.009201 0.002916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.907378e-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 1 1 2 2 3 3 4 5 5 5 6 6 8 8 9 9 11 11 12 7 10 6 12 4 7 10 10 17 18 7 8 9 13 11 14 12 15 16 1.8507 1.8304 1.3739 1.3617 1.3955 1.3304 1.3509 1.3704 1.0186 1.0148 1.4606 1.4227 1.4079 1.0933 1.4165 1.095 1.4142 1.0942 1.0959 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 7 6 4 3 10 10 17 2 2 7 1 1 3 6 6 9 8 8 11 1 1 4 9 9 12 2 2 11 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 12 7 10 17 18 18 7 8 8 3 6 6 9 13 13 11 14 14 4 5 5 12 15 15 11 16 16 83.7157 117.716 114.6714 111.9592 117.5942 122.4744 119.9315 116.3637 122.7814 120.8549 114.143 119.9159 125.9411 118.477 119.1174 122.4056 119.253 120.2157 120.5313 115.5106 122.4056 122.0838 118.4138 121.3676 120.2187 123.3589 115.7493 120.8918 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 10 10 7 7 12 12 6 6 7 4 4 3 3 17 17 18 18 2 2 8 8 2 2 7 7 6 6 13 13 8 8 14 14 9 9 15 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 7 7 10 10 6 6 12 12 4 7 7 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 3 6 4 5 7 8 11 16 10 1 6 1 5 1 4 1 4 1 3 1 3 9 13 9 13 11 14 11 14 12 15 12 15 2 16 2 -0.0628 -180.0363 0.0632 180.0392 -180.0003 0.0002 -0.0008 -180.0003 -0.0009 0.0513 180.023 -0.051 -180.027 180.0087 -0.0169 0.0026 -180.023 -0.0182 180.0116 -180.0188 0.0111 0.0003 180.0004 180.0008 0.0009 -0.0002 -180.0 -180.0003 -0.0001 -0.0003 -180.0003 -180.0005 -0.0005 0.0008 180.0004 180.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16669999999993 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6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74108 1.22729 0.97851 1.00625 1.10017 0.82946 1.79130 1.79837 1.80618 0.21121 0.20980 0.20933 0.61697 0.71184 0.80184 0.29203 0.50615 0.83178 1.15974 0.83033 0.88611 0.75414 1.03197 1.06013 0.83892 0.06628 0.14555 0.29163 1.15984 0.83015 0.90058 0.74254 0.88629 1.13098 0.87709 -0.00446 0.24009 0.26426 1.15987 0.83022 0.89824 0.74289 0.94235 1.00654 0.93918 0.09292 0.16291 0.30035 1.15899 0.83144 0.81904 0.70285 0.96074 1.00278 1.21356 0.16756 0.17944 0.51844 1.17435 0.81391 0.76983 0.34411 0.91169 0.89245 0.78797 -0.14896 -0.02980 0.20200 1.17441 0.81380 0.76274 0.64907 0.93267 0.80073 0.86390 -0.06483 0.16673 0.28073 1.17435 0.81407 0.75630 0.51333 0.92538 0.94929 0.75519 0.00602 0.16615 0.21821 1.17441 0.81413 0.75996 0.50519 0.93681 0.94241 0.73395 0.02506 0.06361 0.23122 1.17450 0.81415 0.78563 0.39477 0.87295 0.86176 0.81409 0.07508 0.14364 0.24804 1.17437 0.81416 0.75754 0.49763 0.94803 0.91734 0.76176 0.14343 -0.08403 0.24392 1.17442 0.81415 0.77021 0.49130 0.87154 0.96691 0.74872 0.14295 0.17079 0.21772 0.51102 0.21180 0.51670 0.23901 0.51654 0.24682 0.51589 0.23950 0.48779 0.16962 0.49498 0.16831 0.2481 -2.2151 0.0003 2.2289 -42.9691 -77.2392 -79.7843 -13.4362 0.0040 -0.0025 23.6951 -10.5750 -13.1201 -13.4362 0.0040 -0.0025 43.7563 18.9528 -0.0268 -23.7838 -36.0168 0.0083 -9.4758 10.4269 -0.0103 -0.0066 -1907.4809 -555.8016 -86.1329 -107.8505 0.0798 3.5666 -0.0066 -0.0260 0.0016 -494.0659 -539.7074 -117.0295 -0.0353 -0.0085 24.9661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16669999999993 AuxInfo=1/0/N:9,11,8,12,6,7,10,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:18SN2N2N2NC3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s2;s1s3s6;s6;s8;s1s4s5;s9;s2s11;s8;s9;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.016841 0.000000 2.684968 3.668672 0.000000 2.702793 4.685392 1.395494 0.000000 2.813673 5.750452 3.576555 2.381037 0.000000 2.873061 1.373930 2.486844 3.698593 5.237430 0.000000 1.850669 2.408997 1.330403 2.295057 3.815649 1.460588 0.000000 4.204173 2.455275 2.974617 4.359687 6.280853 1.422686 2.507744 0.000000 5.299623 2.839082 4.378669 5.757587 7.594292 2.432363 3.780262 1.407922 0.000000 1.830404 4.526460 2.276435 1.350878 1.370367 3.895897 2.456370 4.910542 6.229465 0.000000 5.374825 2.443743 5.154531 6.450566 7.966833 2.778525 4.238485 2.436808 1.416547 6.650757 0.000000 4.368286 1.361654 4.819253 5.952097 7.112019 2.341363 3.657060 2.777529 2.431684 5.878799 1.414213 0.000000 4.562114 3.425755 2.658117 4.030239 6.202754 2.175601 2.720242 1.093345 2.197168 4.856778 3.446186 3.869433 0.000000 6.302595 3.934092 5.068992 6.464478 8.454905 3.432411 4.677447 2.175551 1.095010 7.084546 2.186694 3.432660 2.545033 0.000000 6.409836 3.420817 6.238271 7.542919 9.042858 3.871998 5.331357 3.439148 2.194856 7.735471 1.094171 2.180554 4.372847 2.542382 0.000000 4.852318 2.086039 5.736845 6.768183 7.661347 3.314961 4.494816 3.872842 3.436162 6.520611 2.189136 1.095871 4.964023 4.357146 2.527556 0.000000 3.736722 6.573982 3.933476 2.571111 1.018585 5.915799 4.458695 6.819386 8.183439 2.051473 8.685580 7.928800 6.589583 8.969630 9.774125 8.544664 0.000000 2.977056 5.993710 4.374206 3.306698 1.014812 5.701009 4.365811 6.872931 8.117493 2.097882 8.332099 7.341978 6.923457 9.042868 9.379846 7.759432 1.760367 0.000000 2.6171764 0.4589287 0.3904605 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3582 LenP2D= 12319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.61D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -886.484373796470 -886.421820410666 0.062553385804 -886.561267011250 -0.139446600584 -886.588527270132 -0.027260258882 -886.654919596062 -0.066392325930 -886.656681110495 -0.001761514433 -886.657644897425 -0.000963786930 -886.657749281150 -0.000104383725 -886.657765117388 -0.000015836238 -886.657765847079 -0.000000729691 -886.657822464650 -0.000056617571 -886.657822531130 -0.000000066480 -886.657822512193 0.000000018937 -886.657822610889 -0.000000098695 -886.657822619521 -0.000000008632 -886.657822619981 -0.000000000460 -886.657822620041 -0.000000000060 -886.657822620047 -0.000000000005 -886.657822620057 -0.000000000010 -886.657822620 19 8.838677616709e+02 -3.530450803650e+03 1.036901428335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.76100663e-02 -8.71480044e-01 1.15756718e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000707302 -0.042551501 -0.000011895 0.000250821 -0.004888698 -0.000002591 -0.036076770 0.019005002 -0.000001469 0.052238299 -0.003952829 -0.000011494 0.004034885 0.004155034 0.000008000 0.005684034 -0.001704125 -0.000000512 -0.006065124 0.006542688 0.000010171 0.003289614 0.009274913 0.000000808 -0.003046520 0.011699405 0.000000140 -0.011129930 0.018745746 0.000011366 -0.008071974 -0.009001656 -0.000003138 -0.000167470 -0.005607585 0.000010324 0.002005308 0.000777485 -0.000000635 -0.001829283 0.002385497 -0.000000632 -0.004803132 -0.001594720 0.000000307 -0.000020443 0.000640571 -0.000004700 0.003367788 0.007496182 -0.000002358 0.001047200 -0.011421408 -0.000001692 0.052238299 0.011805004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -886.665704837452 -886.665744548335 -0.000039710883 -886.665738905365 0.000005642971 -886.665745364095 -0.000006458730 -886.665797135690 -0.000051771595 -886.665797009563 0.000000126127 -886.665797157129 -0.000000147567 -886.665797279038 -0.000000121908 -886.665797311084 -0.000000032046 -886.665797311609 -0.000000000526 -886.665797311687 -0.000000000077 -886.665797311691 -0.000000000004 -886.665797312 12 8.833584964301e+02 -3.510880056368e+03 1.027467138696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 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 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 -88.126224 -14.044877 -14.036856 -14.023993 -14.009846 -10.008369 -9.967718 -9.964247 -9.946031 -9.932477 -9.925266 -9.923854 -7.726857 -5.748322 -5.744994 -5.738050 -0.952811 -0.878827 -0.869499 -0.759539 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-0.61893 -0.10239 0.07539 -0.36424 -0.02274 0.02023 -0.11798 -0.16411 0.48413 0.76028 -0.09876 -0.06839 0.06381 -0.00003 0.08074 0.03546 -0.08697 -0.01460 0.05346 0.01541 -0.00068 -0.00091 -0.00807 -0.00896 -0.00557 -0.00298 0.00170 -0.00270 -0.01881 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74111 1.22724 0.97923 1.00602 1.10145 0.84635 1.79039 1.79638 1.80701 0.21169 0.21049 0.20948 0.60018 0.68076 0.80837 0.32322 0.51501 0.86127 1.15976 0.83031 0.88787 0.75816 1.01693 1.06825 0.83493 0.04715 0.16447 0.28999 1.15997 0.83006 0.90539 0.77714 0.87010 1.10537 0.87334 0.02846 0.23445 0.27536 1.15997 0.83014 0.90402 0.76023 0.90474 1.00391 0.94528 0.10783 0.16229 0.30920 1.15902 0.83143 0.81802 0.71787 0.95128 0.99833 1.21154 0.17079 0.19190 0.52296 1.17438 0.81393 0.76866 0.37088 0.90385 0.89046 0.78575 -0.15627 -0.00320 0.20708 1.17453 0.81379 0.76391 0.66242 0.91970 0.78786 0.83868 -0.06881 0.14285 0.27156 1.17438 0.81407 0.75718 0.52330 0.92270 0.94312 0.74865 0.00530 0.15794 0.22027 1.17444 0.81415 0.75965 0.51780 0.92987 0.93662 0.73007 0.01827 0.07187 0.23435 1.17457 0.81412 0.78548 0.41006 0.86072 0.85544 0.80190 0.06581 0.13171 0.24243 1.17441 0.81418 0.75765 0.50795 0.94339 0.90996 0.75561 0.14110 -0.08142 0.24622 1.17443 0.81417 0.77064 0.49247 0.86720 0.96473 0.74801 0.13762 0.16921 0.22071 0.50949 0.21073 0.51440 0.24306 0.51318 0.25321 0.51595 0.23963 0.48406 0.17313 0.48930 0.17355 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N N N N C C C C C C C H H H H H H 0.284346 -0.057826 -0.059646 -0.087605 -0.573132 0.244488 -0.306480 -0.266900 -0.187093 -0.142248 -0.169036 -0.359184 0.279783 0.242539 0.233608 0.244420 0.342815 0.337151 0.00000 9.23318624e-02 -7.17986187e-01 -9.97750756e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2347 -1.8249 -0.0025 1.8400 -42.2671 -77.2817 -80.3029 -12.4310 -0.0062 -0.0028 24.3501 -10.6644 -13.6857 -12.4310 -0.0062 -0.0028 43.4666 29.2163 -0.0985 -22.8609 -29.7423 -0.0832 -10.0103 13.1135 -0.0396 -0.0042 -1942.8773 -577.4624 -87.1475 -84.1909 -0.3219 13.2623 0.0465 -0.1541 0.0613 -503.6193 -554.5105 -121.1074 -0.0006 -0.0561 27.3355 0 -886.6657973 9.773E-9 1.107E-4 18.1037291,-7.9287466,-10.1749825,-9.2421202,-0.0046064,-0.0021134 C01 [X(C7H6N4S1)] 0.0923319 -0.7179862 -0.0009978 @ -0.000287948 0.000369188 -0.000078769 0.000028791 0.000106994 -0.000000084 -0.000043576 -0.000162410 -0.000051044 0.000010956 0.000063228 -0.000035162 -0.000156299 0.000238785 0.000004596 -0.000212414 -0.000126963 0.000012168 0.000275174 -0.000181695 0.000072855 0.000130115 -0.000119261 -0.000002993 -0.000053523 0.000010197 -0.000000530 0.000156624 -0.000042221 0.000076630 0.000044875 0.000065029 -0.000000589 0.000016358 -0.000073703 0.000002254 -0.000034997 0.000049903 0.000000854 -0.000009686 0.000003655 0.000000526 -0.000029231 0.000027008 -0.000000939 0.000047137 0.000013140 0.000000356 0.000111361 -0.000160333 0.000004028 0.000006283 -0.000080540 -0.000004155 172.16669999999993 AuxInfo=1/0/N:9,11,8,12,6,7,10,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:18SN2N2N2NC3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s2;s1s3s6;s6;s8;s1s4s5;s9;s2s11;s8;s9;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000199035 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6N4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.16669999999993 0 1 AuxInfo=1/0/N:9,11,8,12,6,7,10,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:18SN2N2N2NC3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s2;s1s3s6;s6;s8;s1s4s5;s9;s2s11;s8;s9;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28634.inp" -scrdir="/scratch/" chk=000199035-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 000199035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 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 0 2 2 2 2 0 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 (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| 0.000367 0.000117 0.010753 0.003434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.175681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 713.3886134440 140 324 140 46 46 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16669999999993 AuxInfo=1/0/N:9,11,8,12,6,7,10,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:18SN2N2N2NC3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s2;s1s3s6;s6;s8;s1s4s5;s9;s2s11;s8;s9;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.016841 0.000000 2.684968 3.668672 0.000000 2.702793 4.685392 1.395494 0.000000 2.813673 5.750452 3.576555 2.381038 0.000000 2.873061 1.373930 2.486844 3.698592 5.237430 0.000000 1.850668 2.408998 1.330403 2.295057 3.815649 1.460588 0.000000 4.204174 2.455275 2.974617 4.359686 6.280853 1.422686 2.507744 0.000000 5.299623 2.839083 4.378669 5.757586 7.594292 2.432364 3.780262 1.407921 0.000000 1.830405 4.526461 2.276436 1.350878 1.370367 3.895897 2.456370 4.910543 6.229465 0.000000 5.374825 2.443743 5.154531 6.450566 7.966833 2.778525 4.238486 2.436808 1.416548 6.650758 0.000000 4.368286 1.361655 4.819252 5.952097 7.112020 2.341363 3.657061 2.777528 2.431684 5.878800 1.414213 0.000000 4.562114 3.425755 2.658116 4.030238 6.202754 2.175601 2.720243 1.093345 2.197167 4.856778 3.446186 3.869433 0.000000 6.302595 3.934092 5.068991 6.464478 8.454904 3.432412 4.677448 2.175551 1.095010 7.084546 2.186694 3.432660 2.545033 0.000000 6.409836 3.420817 6.238271 7.542919 9.042858 3.871998 5.331358 3.439147 2.194856 7.735471 1.094171 2.180554 4.372846 2.542383 0.000000 4.852319 2.086040 5.736845 6.768183 7.661348 3.314961 4.494816 3.872841 3.436162 6.520612 2.189136 1.095871 4.964023 4.357146 2.527556 0.000000 3.736723 6.573983 3.933477 2.571112 1.018586 5.915799 4.458695 6.819387 8.183440 2.051473 8.685581 7.928801 6.589583 8.969630 9.774126 8.544665 0.000000 2.977057 5.993710 4.374207 3.306699 1.014813 5.701009 4.365810 6.872932 8.117493 2.097882 8.332100 7.341979 6.923457 9.042868 9.379846 7.759433 1.760367 0.000000 C7H6N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16669999999993 AuxInfo=1/0/N:9,11,8,12,6,7,10,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:18SN2N2N2NC3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s2;s1s3s6;s6;s8;s1s4s5;s9;s2s11;s8;s9;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 2.6171762 0.4589287 0.3904605 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= 3916 NPrTT= 19970 LenC2= 3582 LenP2D= 12319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.61D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -886.499674289952 -886.404678179223 0.094996110729 -886.554637204286 -0.149959025062 -886.595772095734 -0.041134891448 -886.663002886788 -0.067230791054 -886.664706238555 -0.001703351767 -886.665664136604 -0.000957898049 -886.665755509842 -0.000091373238 -886.665772320056 -0.000016810214 -886.665773413438 -0.000001093382 -886.665788155954 -0.000014742516 -886.665788170441 -0.000000014487 -886.665788201747 -0.000000031306 -886.665788271001 -0.000000069254 -886.665788288748 -0.000000017747 -886.665788289733 -0.000000000985 -886.665788289831 -0.000000000098 -886.665788289845 -0.000000000015 -886.665788289823 0.000000000023 -886.665788290 19 8.833585387038e+02 -3.510880009938e+03 1.027467069500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120501. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.59D-15 1.75D-09 XBig12= 7.52D+02 2.36D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.59D-15 1.75D-09 XBig12= 1.94D+02 2.62D+00. 54 vectors produced by pass 2 Test12= 7.59D-15 1.75D-09 XBig12= 1.67D+00 1.84D-01. 54 vectors produced by pass 3 Test12= 7.59D-15 1.75D-09 XBig12= 2.65D-03 6.33D-03. 50 vectors produced by pass 4 Test12= 7.59D-15 1.75D-09 XBig12= 7.99D-07 9.30D-05. 12 vectors produced by pass 5 Test12= 7.59D-15 1.75D-09 XBig12= 4.49D-11 9.07D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.75D-09 XBig12= 2.77D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 280 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.471 -2.771 117.390 0.005 0.011 45.696 456.216 -29.483 308.269 -0.001 0.032 67.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT530.400S Thu Nov 2 22:54:47 2017 -88.12622 -14.04488 -14.03686 -14.02399 -14.00985 -10.00837 -9.96772 -9.96425 -9.94603 -9.93248 -9.92527 -9.92386 -7.72686 -5.74832 -5.74499 -5.73805 -0.95281 -0.87882 -0.86950 -0.75954 -0.74096 -0.72518 -0.69935 -0.60578 -0.58552 -0.56043 -0.53881 -0.49805 -0.48390 -0.45020 -0.44183 -0.41084 -0.39983 -0.39085 -0.37341 -0.36776 -0.35983 -0.33782 -0.31677 -0.27168 -0.26016 -0.25977 -0.24536 -0.22237 -0.21141 -0.19805 -0.09307 -0.06496 -0.02878 -0.02618 0.00829 0.02392 0.06082 0.09016 0.10381 0.10902 0.11832 0.12371 0.14344 0.15663 0.17800 0.18826 0.21570 0.22532 0.23636 0.25882 0.26216 0.26552 0.28444 0.30521 0.30815 0.31151 0.32460 0.32805 0.34046 0.35260 0.35894 0.37582 0.37864 0.39482 0.40172 0.40373 0.42295 0.42643 0.44161 0.45137 0.47056 0.50098 0.50744 0.50921 0.53351 0.54270 0.56862 0.57575 0.58057 0.58701 0.60871 0.60932 0.62373 0.63410 0.66311 0.67003 0.70773 0.75991 0.80174 0.83854 0.84404 0.87593 0.88822 0.90549 0.92125 0.93356 0.95860 0.99214 1.05165 1.09872 1.14709 1.18809 1.27021 1.30715 1.37498 1.38624 1.46737 1.49769 5.08290 5.10992 5.19958 7.44292 22.29673 22.41210 22.46091 22.51835 22.60951 22.66831 22.72872 31.42823 31.45660 31.52146 31.54213 191.70353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N N N N C C C C C C C H H H H H H 0.284303 -0.057748 -0.059672 -0.087621 -0.573139 0.244431 -0.306408 -0.266911 -0.187082 -0.142229 -0.168976 -0.359292 0.279804 0.242536 0.233601 0.244430 0.342815 0.337158 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N N N C C C C C C C 0.284303 -0.057748 -0.059672 -0.087621 0.106834 0.244431 -0.306408 0.012894 0.055454 -0.142229 0.064625 -0.114863 0.00000 -1.31450480e-01 -7.11882845e-01 9.98180504e-04 2.25471413e+02 -2.77073404e+00 1.17389709e+02 4.61032252e-03 1.06444103e-02 4.56962414e+01 -12.0332 -2.9801 -0.0017 -0.0012 0.0010 6.1479 69.1248 79.1569 105.6295 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 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 69.1172 79.1425 105.6088 177.4510 282.7345 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