Gaussian 09 GINC-KIMIK2078 CBGUSER 000257025 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.18139999999994 0 1 AuxInfo=1/0/N:13,9,11,12,8,10,5,6,7,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:22SNN2N2C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2;s1s5;s1s2s3;s5;s2;s6;s8;s10s11;s4;s8;s9;s9;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20290.inp" -scrdir="/scratch/" chk=000257025.chk nprocshared=4 mem=3GB #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 000257025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 4 5 5 6 8 8 9 9 9 10 10 11 11 12 13 13 6 7 5 7 9 4 7 13 6 8 10 11 14 15 16 17 12 18 12 19 20 21 22 1.75 1.8043 1.4197 1.4022 1.4762 1.3836 1.3112 1.296 1.4177 1.4011 1.3858 1.3987 1.0855 1.1038 1.1085 1.1038 1.4015 1.0896 1.4011 1.0908 1.0882 1.0928 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 5 5 7 4 3 2 2 6 1 1 5 1 1 2 5 5 11 2 2 2 15 15 16 6 6 12 8 8 12 10 10 11 4 4 21 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 7 9 9 7 13 6 8 8 5 10 10 2 3 3 11 14 14 15 16 17 16 17 17 12 18 18 12 19 19 11 20 20 21 22 22 92.272 114.6121 122.3208 123.067 114.9301 116.1718 113.2211 126.4443 120.3346 110.8588 127.8095 121.3318 109.036 126.9931 123.9709 117.9222 121.3718 120.706 110.5822 110.5467 110.5947 107.8236 109.3814 107.8261 118.279 121.0772 120.6438 121.4959 119.1024 119.4016 120.6365 119.6072 119.7563 117.2707 128.165 114.5643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 7 7 6 6 7 7 9 9 5 5 9 9 5 5 5 7 7 7 7 4 4 3 3 2 2 8 8 2 2 6 6 1 1 5 5 5 5 14 14 6 6 18 18 8 8 19 19 4 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 13 6 6 7 7 5 5 5 5 7 7 7 7 9 9 9 9 9 9 4 7 7 13 13 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 21 5 10 2 3 6 8 6 8 1 3 1 3 15 16 17 15 16 17 13 1 2 21 22 1 10 1 10 11 14 11 14 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 22 0.007 -179.9935 -0.0273 179.992 -0.038 179.9758 -179.9359 0.0779 0.0415 -179.9771 179.9386 -0.08 -60.6143 -179.9495 60.7041 119.4965 0.1612 -119.1852 179.9931 0.0055 -179.9725 179.9987 -0.0035 0.0152 -179.9843 -179.9976 0.0029 179.9829 -0.0175 -0.0024 179.9972 179.9991 -0.0011 -0.0015 179.9983 0.0008 -179.9994 -179.9988 0.001 -0.0001 179.9998 -179.9999 0.0 0.0005 -179.9994 -179.9993 0.0008 179.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4659 LenP2D= 15748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.77D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00684 0.01028 0.01226 0.01352 0.01512 0.01604 0.01693 0.01829 0.01878 0.02071 0.02083 0.02086 0.02094 0.02142 0.02185 0.02867 0.03067 0.07382 0.07612 0.13625 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16099 0.16292 0.18929 0.22029 0.22629 0.24604 0.25000 0.25000 0.25007 0.25244 0.25839 0.25981 0.28519 0.32803 0.33268 0.33284 0.34553 0.34719 0.34753 0.34860 0.35036 0.35321 0.35442 0.38348 0.41395 0.41751 0.42172 0.44061 0.45221 0.45620 0.46307 0.48361 0.64962 0.68816 RFO step: Lambda=-2.62066734D-06. 1 2 0.00093215 0.00000097 0.00000042 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.45396 3.51143 2.66699 2.62963 2.77951 2.68920 2.49031 2.47262 2.68711 2.66813 2.65333 2.67211 2.06794 2.08845 2.07714 2.08847 2.67847 2.06859 2.67473 2.06959 2.06884 2.06974 2.08283 1.54374 2.01632 2.14420 2.12266 1.94528 2.00238 1.97517 2.20475 2.10327 1.95377 2.21850 2.11092 1.93578 2.19410 2.15330 2.06794 2.11120 2.10404 1.92664 1.88297 1.92672 1.91078 1.90582 1.91073 2.07114 2.10785 2.10420 2.11091 2.08184 2.09043 2.10219 2.08622 2.09477 2.04422 2.15154 2.08742 0.00001 -3.14158 -0.00005 3.14144 -0.00006 3.14150 -3.14155 0.00001 0.00007 -3.14142 3.14156 0.00007 -1.05357 -3.14079 1.05518 2.08813 0.00090 -2.08630 3.14155 0.00002 3.14149 -3.14150 0.00001 0.00002 -3.14157 -3.14154 0.00005 3.14157 -0.00006 -0.00006 3.14150 3.14159 -0.00001 -0.00001 3.14158 0.00003 -3.14158 -3.14153 0.00005 -0.00002 3.14158 3.14157 -0.00001 0.00001 -3.14159 -3.14156 0.00002 3.14151 -0.00018 -0.00010 0.00006 -0.00020 0.00018 0.00053 -0.00033 -0.00035 -0.00004 -0.00001 -0.00020 -0.00009 -0.00007 -0.00005 0.00012 -0.00005 -0.00008 -0.00006 -0.00009 -0.00003 -0.00003 0.00004 -0.00018 0.00013 -0.00001 -0.00010 0.00011 -0.00030 -0.00051 0.00007 0.00000 -0.00007 -0.00013 -0.00001 0.00014 -0.00005 0.00005 0.00001 -0.00009 0.00007 0.00002 -0.00001 0.00014 -0.00001 -0.00008 0.00004 -0.00008 -0.00007 0.00006 0.00001 0.00011 -0.00004 -0.00007 -0.00003 0.00004 -0.00001 -0.00016 0.00031 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00067 0.00040 0.00001 -0.00025 0.00015 0.00075 0.00008 0.00013 -0.00024 0.00004 -0.00021 -0.00014 -0.00004 0.00000 -0.00001 0.00000 -0.00004 -0.00007 -0.00009 -0.00004 -0.00005 -0.00008 -0.00018 -0.00009 0.00010 -0.00002 -0.00008 -0.00027 -0.00018 0.00019 -0.00006 -0.00013 -0.00017 -0.00004 0.00020 -0.00003 -0.00036 0.00038 0.00002 0.00002 -0.00005 -0.00005 -0.00003 -0.00006 0.00007 -0.00001 0.00007 -0.00011 0.00002 0.00009 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00025 -0.00024 0.00049 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00003 -0.00002 -0.00006 0.00000 -0.00004 -0.00008 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00068 -0.00043 0.00012 -0.00039 0.00043 0.00093 -0.00057 -0.00056 0.00005 0.00001 -0.00027 -0.00007 -0.00016 -0.00014 0.00036 -0.00015 -0.00012 -0.00013 -0.00012 -0.00005 -0.00005 0.00019 -0.00042 0.00044 -0.00005 -0.00039 0.00044 -0.00127 -0.00208 0.00019 -0.00001 -0.00018 -0.00040 -0.00008 0.00048 -0.00018 0.00034 -0.00017 -0.00038 0.00031 0.00007 0.00001 0.00070 0.00000 -0.00062 0.00051 -0.00062 -0.00027 0.00030 -0.00003 0.00052 -0.00014 -0.00038 -0.00017 0.00023 -0.00006 -0.00094 0.00200 -0.00106 -0.00002 0.00000 0.00000 0.00033 -0.00003 0.00001 -0.00010 -0.00006 0.00001 -0.00031 0.00008 -0.00024 -0.00048 -0.00017 0.00016 -0.00056 -0.00024 0.00009 -0.00002 -0.00003 0.00034 -0.00028 -0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00025 -0.00001 -0.00003 0.00013 -0.00063 0.00059 0.00168 -0.00049 -0.00043 -0.00018 0.00005 -0.00048 -0.00021 -0.00020 -0.00014 0.00034 -0.00014 -0.00015 -0.00019 -0.00020 -0.00009 -0.00009 0.00011 -0.00061 0.00034 0.00004 -0.00041 0.00036 -0.00154 -0.00226 0.00038 -0.00007 -0.00031 -0.00057 -0.00012 0.00069 -0.00020 -0.00001 0.00022 -0.00036 0.00034 0.00002 -0.00004 0.00068 -0.00006 -0.00055 0.00050 -0.00055 -0.00038 0.00031 0.00006 0.00052 -0.00016 -0.00035 -0.00015 0.00022 -0.00006 -0.00119 0.00175 -0.00056 -0.00002 0.00000 0.00001 0.00032 -0.00002 0.00002 -0.00012 -0.00008 0.00001 -0.00030 0.00010 -0.00020 -0.00046 -0.00018 0.00011 -0.00056 -0.00028 0.00000 -0.00001 -0.00003 0.00032 -0.00027 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00024 3.45395 3.51140 2.66712 2.62899 2.78009 2.69088 2.48982 2.47219 2.68693 2.66818 2.65284 2.67190 2.06774 2.08831 2.07749 2.08833 2.67832 2.06840 2.67452 2.06950 2.06875 2.06985 2.08223 1.54409 2.01637 2.14379 2.12303 1.94374 2.00012 1.97555 2.20468 2.10295 1.95320 2.21838 2.11161 1.93558 2.19409 2.15352 2.06758 2.11154 2.10407 1.92660 1.88365 1.92666 1.91023 1.90632 1.91018 2.07076 2.10816 2.10426 2.11143 2.08168 2.09008 2.10204 2.08644 2.09471 2.04303 2.15330 2.08686 0.00000 -3.14158 -0.00004 -3.14143 -0.00008 3.14152 3.14152 -0.00007 0.00008 3.14147 -3.14152 -0.00013 -1.05403 -3.14097 1.05529 2.08757 0.00062 -2.08630 3.14154 -0.00001 -3.14137 3.14142 -0.00001 0.00004 -3.14156 -3.14156 0.00002 3.14157 -0.00006 -0.00002 3.14154 3.14157 -0.00001 -0.00001 -3.14159 0.00000 3.14159 -3.14156 0.00003 -0.00001 -3.14159 3.14157 -0.00001 0.00001 -3.14159 -3.14158 0.00001 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000534 0.000116 0.004012 0.000933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.527887e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 4 5 5 6 8 8 9 9 9 10 10 11 11 12 13 13 6 7 5 7 9 4 7 13 6 8 10 11 14 15 16 17 12 18 12 19 20 21 22 1.8278 1.8582 1.4113 1.3915 1.4709 1.4231 1.3178 1.3085 1.422 1.4119 1.4041 1.414 1.0943 1.1052 1.0992 1.1052 1.4174 1.0947 1.4154 1.0952 1.0948 1.0953 1.1022 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 5 5 7 4 3 2 2 6 1 1 5 1 1 2 5 5 11 2 2 2 15 15 16 6 6 12 8 8 12 10 10 11 4 4 21 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 7 9 9 7 13 6 8 8 5 10 10 2 3 3 11 14 14 15 16 17 16 17 17 12 18 18 12 19 19 11 20 20 21 22 22 88.4499 115.5267 122.8538 121.6195 111.4563 114.7282 113.1688 126.3228 120.5084 111.9425 127.1107 120.9468 110.9121 125.7127 123.3752 118.4844 120.9628 120.5528 110.3883 107.8865 110.3928 109.4797 109.1952 109.4769 118.6673 120.7709 120.5618 120.9463 119.2808 119.7729 120.4467 119.5316 120.0217 117.1252 123.2744 119.6003 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 D43 D44 D45 D46 D47 7 7 6 6 7 7 9 9 5 5 9 9 5 5 5 7 7 7 7 4 4 3 3 2 2 8 8 2 2 6 6 1 1 5 5 5 5 14 14 6 6 18 18 8 8 19 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 6 6 7 7 5 5 5 5 7 7 7 7 9 9 9 9 9 9 4 7 7 13 13 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 2 3 6 8 6 8 1 3 1 3 15 16 17 15 16 17 13 1 2 21 22 1 10 1 10 11 14 11 14 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 0.0008 -179.9991 -0.0026 -180.0088 -0.0034 179.9949 180.0024 0.0007 0.0039 180.0099 -180.0017 0.0043 -60.3652 -179.9543 60.4575 119.6409 0.0518 -119.5364 179.9977 0.001 -180.0059 180.0054 0.0007 0.0011 -179.9989 -179.9973 0.0027 179.9986 -0.0034 -0.0032 179.9948 179.9996 -0.0007 -0.0003 -180.0006 0.0016 180.0006 -179.9964 0.0026 -0.0014 -180.0008 179.999 -0.0004 0.0008 -179.9999 -179.9983 0.0011 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0.97848 1.00598 1.09457 0.85607 1.79120 1.79638 1.80863 0.21126 0.21030 0.20884 0.61674 0.68468 0.83520 0.26730 0.48120 0.85951 1.15913 0.83109 0.81718 0.72382 0.95723 0.96030 1.17323 0.06267 0.09909 0.41812 1.15970 0.83034 0.88236 0.74104 0.90628 1.05669 0.96662 0.03613 0.17578 0.31889 1.15989 0.83026 0.90777 0.73741 0.96854 1.07175 0.83862 -0.03245 0.20385 0.28911 1.17433 0.81398 0.76538 0.25058 0.85347 0.90841 0.83548 -0.15239 -0.23051 0.18932 1.17425 0.81392 0.73945 0.67442 0.89867 0.91338 0.84313 0.00455 0.06671 0.28433 1.17447 0.81410 0.78181 0.41612 0.89380 0.83372 0.82248 0.05813 0.17196 0.23252 1.17430 0.81411 0.74890 0.51405 0.90660 0.94583 0.79715 0.00178 0.17968 0.26019 1.17423 0.81439 0.73299 0.72056 0.98736 0.74761 0.95844 0.23866 0.08467 0.19397 1.17433 0.81410 0.75112 0.51978 0.90733 0.95121 0.77902 -0.02919 0.16927 0.22089 1.17438 0.81414 0.75463 0.51721 0.93467 0.92272 0.76407 0.10319 -0.00841 0.24426 1.17437 0.81417 0.75426 0.51470 0.93179 0.92083 0.77244 0.10949 0.00858 0.24627 1.17442 0.81443 0.78154 0.54650 0.89491 0.97185 0.74143 0.09725 0.24387 0.23761 0.51868 0.22672 0.51020 0.25084 0.50037 0.21369 0.51019 0.25076 0.51576 0.23400 0.51760 0.25081 0.51808 0.24601 0.51466 0.26835 0.51357 0.26971 -2.2422 2.4114 0.0010 3.2928 -73.8904 -74.3263 -87.5263 2.6382 -0.0004 0.0019 4.6906 4.2547 -8.9453 2.6382 -0.0004 0.0019 3.7239 40.8974 -0.0270 -20.8987 5.9959 -0.0126 0.7587 12.3268 -0.0085 0.0031 -2491.0287 -811.8257 -102.3211 -17.9825 -0.0495 18.2250 -0.0235 -0.0494 0.0026 -612.8242 -575.1752 -171.0885 -0.0228 -0.0131 -5.9463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:13,9,11,12,8,10,5,6,7,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:22SNN2N2C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2;s1s5;s1s2s3;s5;s2;s6;s8;s10s11;s4;s8;s9;s9;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.689801 0.000000 2.836932 2.385504 0.000000 2.928820 3.600393 1.423066 0.000000 2.702781 1.411310 3.613847 4.612715 0.000000 1.827758 2.364929 3.878023 4.473779 1.421957 0.000000 1.858169 1.391538 1.317817 2.265773 2.370819 2.570942 0.000000 4.054710 2.519110 4.885379 5.982556 1.411912 2.460471 3.719518 0.000000 4.112855 1.470853 2.891626 4.303179 2.531298 3.759245 2.499181 3.047144 0.000000 2.899818 3.680280 5.267420 5.755628 2.459027 1.404079 3.968946 2.860799 4.977267 0.000000 4.624633 3.768768 6.042214 6.988345 2.428425 2.808219 4.784163 1.414018 4.455877 2.458773 0.000000 4.177614 4.219076 6.203541 6.898065 2.815366 2.426899 4.886917 2.461952 5.249328 1.417386 1.415406 0.000000 4.230756 4.674317 2.301082 1.308453 5.812699 5.770769 3.441885 7.143036 5.096910 7.063328 8.220010 8.190495 0.000000 4.885099 2.817895 5.172031 6.417424 2.186509 3.457348 4.178247 1.094307 2.776841 3.955101 2.184058 3.453922 7.472602 0.000000 4.700830 2.125416 3.645051 5.025368 2.852441 4.145527 3.221157 3.045577 1.105160 5.238230 4.410985 5.336390 5.795504 2.583512 0.000000 4.368686 2.089186 2.387806 3.789607 3.406766 4.447071 2.541795 4.111654 1.099176 5.767523 5.508262 6.203399 4.353425 3.873909 1.799931 0.000000 4.700589 2.125480 3.643973 5.024222 2.853119 4.145914 3.220610 3.046839 1.105171 5.238853 4.412241 5.337379 5.794145 2.585042 1.801648 1.799908 0.000000 3.110178 4.542619 5.794177 6.037620 3.454102 2.177696 4.563504 3.955452 5.919180 1.094653 3.452593 2.187480 7.335227 5.049752 6.222952 6.622975 6.223438 0.000000 5.718757 4.677142 7.014705 8.024522 3.421079 3.903376 5.791895 2.171101 5.140386 3.448018 1.095180 2.177674 9.233764 2.505964 4.968152 6.229696 4.969571 4.354129 0.000000 5.071212 5.313299 7.257903 7.882876 3.910133 3.419367 5.940116 3.450510 6.328197 2.176521 2.180023 1.094784 9.185034 4.354185 6.375329 7.294254 6.376366 2.513623 2.506984 0.000000 4.756655 5.625275 3.303920 2.053884 6.665908 6.444681 4.316811 8.035558 6.155707 7.652637 9.030824 8.869372 1.095258 8.441403 6.848514 5.443111 6.847175 7.785516 10.074104 9.814547 0.000000 4.985968 4.864264 2.535757 2.123524 6.146201 6.341291 3.835555 7.383037 4.961205 7.697112 8.574315 8.714457 1.102189 7.555425 5.622921 4.049308 5.621453 8.087466 9.531866 9.752233 1.899204 0.000000 1.6642380 0.4579669 0.3599755 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 5050 NPrTT= 25499 LenC2= 4654 LenP2D= 15720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.43D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -909.631898192490 -909.526425241132 0.105472951358 -909.768871378724 -0.242446137592 -909.792556153490 -0.023684774766 -909.857100612583 -0.064544459093 -909.860446497884 -0.003345885301 -909.861324056947 -0.000877559062 -909.861396756479 -0.000072699533 -909.861414431888 -0.000017675409 -909.861477509497 -0.000063077609 -909.861476831006 0.000000678491 -909.861477805861 -0.000000974855 -909.861477878645 -0.000000072784 -909.861477905169 -0.000000026524 -909.861477906618 -0.000000001449 -909.861477906670 -0.000000000052 -909.861477906686 -0.000000000016 -909.861477906693 -0.000000000007 -909.861477907 18 9.068077405798e+02 -3.811096940109e+03 1.157110752919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.82158842e-01 9.48718573e-01 4.10994122e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.026900870 -0.037950268 0.000002777 0.001432102 0.001293353 0.000078414 -0.008429211 0.025538110 -0.000002468 -0.004230128 -0.017450842 0.000009863 0.007599074 0.007569205 -0.000027265 -0.004371255 0.018496187 -0.000002397 -0.004506994 0.014046170 -0.000040514 0.004365450 0.004956932 0.000001814 0.005964046 0.000655144 -0.000048043 -0.003743343 -0.010531412 0.000002033 -0.011375909 0.005407580 0.000002524 -0.008684315 -0.004633122 -0.000001201 0.018724014 -0.007380366 -0.000001071 -0.000024392 0.005711961 0.000000076 -0.001868927 -0.000478032 -0.000569594 -0.004240474 -0.007025258 0.000006263 -0.001874191 -0.000478267 0.000586169 0.000341840 -0.003291881 0.000001022 -0.002727835 0.001510552 0.000000646 -0.003771089 -0.002322819 0.000000541 -0.000614846 -0.004928376 -0.000000518 -0.004864486 0.011285450 0.000000929 0.037950268 0.008787365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -909.869109465551 -909.869172381646 -0.000062916095 -909.869163010416 0.000009371230 -909.869176827006 -0.000013816590 -909.869253563519 -0.000076736512 -909.869253056663 0.000000506855 -909.869253853725 -0.000000797061 -909.869253893832 -0.000000040108 -909.869253932004 -0.000000038172 -909.869253932488 -0.000000000484 -909.869253932602 -0.000000000114 -909.869253932619 -0.000000000017 -909.869253932624 -0.000000000005 -909.869253933 13 9.063611024796e+02 -3.797618125236e+03 1.150704596883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.116443 -14.069754 -14.028136 -14.011143 -10.001202 -9.965883 -9.946657 -9.943374 -9.922439 -9.921684 -9.921550 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 C 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74111 1.22723 0.97942 1.00559 1.09983 0.86913 1.79002 1.79442 1.80916 0.21179 0.21104 0.20910 0.59604 0.65284 0.83717 0.31536 0.48187 0.88610 1.15911 0.83110 0.81839 0.71136 0.96263 0.96541 1.17359 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0.25549 0.51499 0.25307 0.51153 0.26454 0.50826 0.27595 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S N N N C C C C C C C C C H H H H H H H H H 0.282798 -0.185117 -0.107127 0.013527 0.609966 -0.397190 -0.165107 -0.340209 -0.650665 -0.267080 -0.220019 -0.247536 -0.484460 0.248025 0.238108 0.287873 0.238149 0.245199 0.229203 0.231933 0.223936 0.215792 0.00000 -7.70018504e-01 9.16088558e-01 1.14932499e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9572 2.3285 0.0003 3.0418 -72.6967 -74.3018 -88.0755 1.9508 -0.0006 0.0023 5.6613 4.0562 -9.7175 1.9508 -0.0006 0.0023 5.1274 39.5533 -0.0376 -20.9976 3.5955 -0.0097 0.0981 13.0754 -0.0112 -0.0032 -2488.5334 -829.7443 -103.5318 -30.0758 -0.0232 16.2584 -0.0347 -0.0247 -0.0439 -613.0132 -580.8742 -174.8898 -0.0072 -0.0080 -5.0302 0 -909.8692539 4.63E-9 2.169E-4 4.2090586,3.0156582,-7.2247168,1.450341,-0.0004317,0.0017081 C01 [X(C9H9N3S1)] -0.7700185 0.9160886 0.0001149 @ -0.000171461 0.000249767 -0.000000281 0.000222452 -0.000278212 -0.000002610 -0.000441403 0.000648521 0.000001233 0.000515646 -0.000916521 -0.000006811 0.000069516 -0.000082298 0.000002066 -0.000235261 -0.000108979 -0.000002104 0.000219652 -0.000040929 0.000010814 -0.000080303 0.000132345 -0.000000107 -0.000270381 0.000112405 0.000000548 0.000174737 -0.000006905 -0.000000972 0.000185674 -0.000098834 0.000000621 -0.000018943 0.000016760 -0.000000149 -0.000597593 0.000596987 -0.000004731 -0.000019589 -0.000072483 -0.000000928 0.000083775 -0.000026342 0.000000613 0.000101707 0.000125977 0.000001279 0.000081872 -0.000028147 -0.000003607 -0.000022023 0.000056301 0.000000163 0.000017260 -0.000029966 0.000000114 0.000016475 0.000032936 0.000000298 0.000024614 -0.000036051 0.000004670 0.000143577 -0.000246330 -0.000000119 182.18139999999994 AuxInfo=1/0/N:13,9,11,12,8,10,5,6,7,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:22SNN2N2C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2;s1s5;s1s2s3;s5;s2;s6;s8;s10s11;s4;s8;s9;s9;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000257025 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9N3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.18139999999994 0 1 AuxInfo=1/0/N:13,9,11,12,8,10,5,6,7,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:22SNN2N2C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2;s1s5;s1s2s3;s5;s2;s6;s8;s10s11;s4;s8;s9;s9;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20663.inp" -scrdir="/scratch/" chk=000257025-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000917 0.000217 0.004089 0.001111 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.246112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.6831652828 156 360 156 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:13,9,11,12,8,10,5,6,7,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:22SNN2N2C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2;s1s5;s1s2s3;s5;s2;s6;s8;s10s11;s4;s8;s9;s9;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.689801 0.000000 2.836932 2.385504 0.000000 2.928820 3.600393 1.423066 0.000000 2.702781 1.411310 3.613847 4.612715 0.000000 1.827758 2.364929 3.878023 4.473779 1.421957 0.000000 1.858169 1.391538 1.317817 2.265772 2.370820 2.570942 0.000000 4.054709 2.519110 4.885379 5.982556 1.411912 2.460470 3.719518 0.000000 4.112855 1.470853 2.891625 4.303179 2.531298 3.759245 2.499182 3.047144 0.000000 2.899818 3.680280 5.267420 5.755628 2.459026 1.404079 3.968946 2.860799 4.977267 0.000000 4.624633 3.768768 6.042214 6.988344 2.428425 2.808218 4.784163 1.414018 4.455877 2.458773 0.000000 4.177615 4.219076 6.203541 6.898065 2.815366 2.426899 4.886918 2.461952 5.249328 1.417386 1.415405 0.000000 4.230756 4.674317 2.301082 1.308453 5.812699 5.770769 3.441884 7.143035 5.096910 7.063328 8.220010 8.190495 0.000000 4.885099 2.817895 5.172031 6.417424 2.186509 3.457348 4.178248 1.094308 2.776842 3.955101 2.184059 3.453922 7.472602 0.000000 4.700830 2.125417 3.645051 5.025369 2.852442 4.145527 3.221158 3.045578 1.105161 5.238230 4.410985 5.336391 5.795505 2.583512 0.000000 4.368686 2.089185 2.387805 3.789607 3.406766 4.447071 2.541795 4.111654 1.099176 5.767523 5.508262 6.203399 4.353425 3.873909 1.799931 0.000000 4.700590 2.125480 3.643973 5.024223 2.853119 4.145913 3.220611 3.046839 1.105171 5.238853 4.412240 5.337379 5.794146 2.585042 1.801649 1.799908 0.000000 3.110178 4.542619 5.794177 6.037619 3.454102 2.177697 4.563504 3.955451 5.919180 1.094653 3.452593 2.187480 7.335227 5.049752 6.222952 6.622975 6.223438 0.000000 5.718757 4.677142 7.014706 8.024522 3.421079 3.903376 5.791896 2.171101 5.140386 3.448018 1.095180 2.177674 9.233764 2.505964 4.968152 6.229696 4.969571 4.354129 0.000000 5.071212 5.313298 7.257902 7.882876 3.910133 3.419367 5.940116 3.450509 6.328197 2.176521 2.180023 1.094783 9.185034 4.354185 6.375329 7.294253 6.376365 2.513624 2.506984 0.000000 4.756656 5.625275 3.303921 2.053885 6.665909 6.444682 4.316811 8.035559 6.155707 7.652637 9.030825 8.869373 1.095258 8.441404 6.848515 5.443112 6.847176 7.785516 10.074105 9.814547 0.000000 4.985968 4.864264 2.535756 2.123524 6.146201 6.341291 3.835554 7.383037 4.961204 7.697112 8.574315 8.714457 1.102189 7.555425 5.622922 4.049308 5.621453 8.087466 9.531866 9.752232 1.899205 0.000000 C9H9N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:13,9,11,12,8,10,5,6,7,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:22SNN2N2C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2;s1s5;s1s2s3;s5;s2;s6;s8;s10s11;s4;s8;s9;s9;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6642380 0.4579669 0.3599755 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= 5050 NPrTT= 25499 LenC2= 4654 LenP2D= 15720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.43D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -909.654983428072 -909.548048824804 0.106934603269 -909.777575516469 -0.229526691665 -909.800583198738 -0.023007682269 -909.864763496822 -0.064180298084 -909.868055234625 -0.003291737803 -909.869084957753 -0.001029723129 -909.869157485816 -0.000072528063 -909.869172510267 -0.000015024450 -909.869252314442 -0.000079804175 -909.869251511674 0.000000802768 -909.869252708710 -0.000001197036 -909.869252707017 0.000000001693 -909.869252740891 -0.000000033875 -909.869252743313 -0.000000002422 -909.869252743420 -0.000000000107 -909.869252743421 -0.000000000001 -909.869252743422 0.000000000000 -909.869252743 18 9.063611155453e+02 -3.797618170185e+03 1.150704636614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.68D-15 1.45D-09 XBig12= 8.47D+02 2.33D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.68D-15 1.45D-09 XBig12= 1.16D+02 3.84D+00. 66 vectors produced by pass 2 Test12= 7.68D-15 1.45D-09 XBig12= 9.75D-01 1.78D-01. 66 vectors produced by pass 3 Test12= 7.68D-15 1.45D-09 XBig12= 7.32D-04 4.09D-03. 54 vectors produced by pass 4 Test12= 7.68D-15 1.45D-09 XBig12= 1.40D-07 4.43D-05. 12 vectors produced by pass 5 Test12= 7.68D-15 1.45D-09 XBig12= 1.27D-11 3.66D-07. 2 vectors produced by pass 6 Test12= 7.68D-15 1.45D-09 XBig12= 1.52D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 332 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.835 -0.268 133.726 0.005 0.013 55.231 545.209 6.187 283.507 0.014 0.032 83.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT778.600S 2018-02-23T12:08:13.000+01:00 -88.11644 -14.06975 -14.02814 -14.01114 -10.00120 -9.96588 -9.94666 -9.94337 -9.92244 -9.92168 -9.92155 -9.91734 -9.91430 -7.71689 -5.73919 -5.73527 -5.72691 -0.93708 -0.89739 -0.79417 -0.77119 -0.73965 -0.69386 -0.66285 -0.65448 -0.58954 -0.55439 -0.54078 -0.50891 -0.47620 -0.45269 -0.45066 -0.43337 -0.41000 -0.40858 -0.40029 -0.37859 -0.37104 -0.36980 -0.34759 -0.34338 -0.33247 -0.30940 -0.30199 -0.28896 -0.27063 -0.24656 -0.21709 -0.18863 -0.18032 -0.06672 -0.04690 -0.03302 -0.01972 0.00355 0.03128 0.07692 0.08156 0.09368 0.10485 0.11799 0.12511 0.12853 0.13622 0.14065 0.16225 0.17290 0.17372 0.18855 0.19958 0.21197 0.22856 0.24199 0.24418 0.25763 0.26427 0.27366 0.28341 0.29372 0.30794 0.32362 0.33181 0.33591 0.33718 0.34754 0.35463 0.35887 0.35965 0.38040 0.40186 0.40365 0.40635 0.41198 0.41751 0.43606 0.45384 0.45892 0.48401 0.48902 0.49621 0.50429 0.53893 0.54975 0.56316 0.58510 0.59645 0.60383 0.61168 0.63197 0.63567 0.66852 0.67030 0.69015 0.71404 0.74393 0.78819 0.87027 0.87626 0.88913 0.91807 0.93998 0.95574 0.97853 0.99828 1.00247 1.05138 1.05505 1.09989 1.10383 1.12816 1.15017 1.16033 1.16690 1.24338 1.26929 1.31285 1.41899 1.45341 1.50378 5.09895 5.12462 5.24367 7.49064 22.27809 22.43454 22.46212 22.52975 22.54078 22.56596 22.64094 22.66712 22.76592 31.43719 31.50989 31.53922 191.75982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S N N N C C C C C C C C C H H H H H H H H H 0.282809 -0.185118 -0.107134 0.013526 0.609951 -0.397190 -0.165101 -0.340195 -0.650660 -0.267086 -0.220022 -0.247534 -0.484461 0.248022 0.238107 0.287870 0.238149 0.245201 0.229204 0.231932 0.223937 0.215792 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 N N N C C C C C C C C C 0.282809 -0.185118 -0.107134 0.013526 0.609951 -0.397190 -0.165101 -0.092173 0.113465 -0.021885 0.009182 -0.015602 -0.044732 0.00000 -7.61858932e-01 9.22852228e-01 1.15000395e-04 2.69834799e+02 -2.67835582e-01 1.33725552e+02 5.42637074e-03 1.31250738e-02 5.52306774e+01 -1.9901 -0.0012 0.0012 0.0021 7.8373 10.1404 65.0227 109.8987 118.1007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.0142 109.8984 118.0991 131.5899 152.8570 176.4017 230.8253 257.0999 320.6734 322.3650 365.8969 425.3527 436.1711 468.8260 511.3652 536.9351 587.6033 618.2352 679.5798 681.5271 725.3335 750.7962 755.4133 815.1329 850.1859 929.6800 934.4714 973.3997 982.2183 1020.3908 1025.0219 1042.6067 1123.8711 1129.2901 1130.3333 1168.6610 1173.5897 1257.4450 1315.8628 1328.6626 1401.2458 1419.0663 1424.6347 1443.4338 1471.6402 1480.3624 1485.6759 1551.5402 1591.4406 1600.0549 1609.6620 2985.3652 3037.0637 3068.6127 3130.0178 3136.4606 3147.5503 3159.4035 3172.7791 3186.7614 4.8665 4.5722 2.8455 3.4542 1.1676 4.1335 4.9573 3.2356 6.2216 4.9978 4.0875 6.3475 3.2112 10.1019 5.4342 4.4932 7.7608 5.6953 6.4063 6.2051 3.0391 1.3190 1.3544 4.8310 1.3662 1.3786 6.7704 1.3107 1.3630 3.6094 4.5705 2.5330 1.3008 1.5602 1.8547 1.6477 1.0776 1.6855 3.2305 3.1558 6.5566 1.3058 1.2801 2.2174 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