Gaussian 09 GINC-KIMIK2075 CBGUSER 000222924 EM64L-G09RevD.01 4-Dec-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 160.08979999999997 0 1 AuxInfo=1/0/N:12,11,8,7,10,9,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,11.1,12.1/rA:18O1O1NNN2NC3C3C3C3C3CHHHHHH/rB:;;;;s4;s3;s5s7;s1s4s7;s2s6s8;s3s5;s3;s11;s4;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21952.inp" -scrdir="/scratch/" chk=000222924.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 000222924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 11 12 12 12 9 10 7 11 12 6 9 14 8 11 10 18 8 9 10 13 15 16 17 1.2204 1.211 1.3872 1.4051 1.4635 1.4025 1.4052 1.0246 1.38 1.3621 1.4264 1.0253 1.419 1.4615 1.4681 1.0815 1.1103 1.1103 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 6 6 9 8 4 4 10 3 3 8 5 5 7 1 1 4 2 2 6 3 3 5 3 3 3 15 15 16 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 12 12 9 14 14 11 10 18 18 8 9 9 7 10 10 4 7 7 6 8 8 5 13 13 15 16 17 16 17 17 106.6877 125.2349 128.0774 123.5797 116.0944 120.3259 105.803 124.776 115.5221 119.7019 106.2234 130.0435 123.7331 110.1593 128.551 121.2897 118.5618 127.9848 113.4534 115.9581 130.8738 113.168 111.1267 123.9197 124.9536 110.701 110.6981 111.5222 106.3682 108.6923 108.6921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 7 7 12 12 7 7 7 11 11 11 9 9 14 14 6 6 14 14 11 11 8 8 4 4 18 18 3 3 9 9 3 3 8 8 5 5 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 12 12 6 6 6 6 9 9 9 9 8 8 11 11 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 8 9 8 9 5 13 5 13 15 16 17 15 16 17 10 18 10 18 1 7 1 7 7 10 3 13 2 8 2 8 5 10 5 10 1 4 1 4 2 6 2 6 0.0023 179.9835 179.9846 -0.0341 0.0163 179.9942 -179.9654 0.0125 -58.8155 58.8834 -179.9672 121.1631 -121.1381 0.0114 -0.0265 -179.9839 -179.978 0.0646 -179.9967 0.0352 -0.0472 179.9848 0.0293 -179.9825 -0.0281 179.9943 -179.9713 0.0046 -0.0155 179.9604 -0.0198 179.991 179.9975 0.0082 0.0305 179.9949 -179.9912 -0.0268 -0.0119 -179.9833 179.9751 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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= 3570 NPrTT= 18798 LenC2= 3382 LenP2D= 12302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.26D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00852 0.01246 0.01275 0.01303 0.01327 0.01395 0.01403 0.01478 0.01574 0.01610 0.01722 0.01838 0.01888 0.07438 0.07566 0.15523 0.16000 0.16000 0.16000 0.16032 0.16344 0.21717 0.22465 0.24618 0.24925 0.25000 0.25000 0.25240 0.28278 0.32561 0.32568 0.33412 0.34890 0.35133 0.35588 0.35881 0.37526 0.38991 0.42596 0.42993 0.43542 0.43728 0.44908 0.46794 0.49292 0.51508 0.81902 0.97683 RFO step: Lambda=-6.43172096D-05 EMin= 8.51824993D-03 1 2 3 0.00234250 0.00000753 0.00000000 0.00000494 0.00000251 0.00000251 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 A29 A30 A31 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 2.40304 2.37999 2.63242 2.63778 2.78216 2.67626 2.64843 1.93309 2.63397 2.55170 2.68406 1.93316 2.67126 2.76268 2.78325 2.05636 2.08085 2.08086 2.08161 1.85399 2.21279 2.21640 2.17848 2.04148 2.06323 1.82461 2.19776 2.03322 2.05220 1.84842 2.23850 2.19627 1.93055 2.22410 2.12853 2.12337 2.23036 1.92945 2.09342 2.25389 1.93588 1.96720 2.13316 2.18282 1.92760 1.92761 1.89711 1.88349 1.91403 1.91402 -0.00008 3.14142 3.14147 -0.00021 0.00023 -3.14155 -3.14132 0.00008 -1.04068 1.04143 -3.14123 2.10086 -2.10021 0.00032 -0.00030 -3.14121 -3.14119 0.00108 -3.14138 0.00038 -0.00049 3.14127 0.00022 -3.14144 -0.00027 3.14151 -3.14108 0.00004 -0.00017 3.14095 -0.00008 3.14157 -3.14159 0.00007 0.00001 3.14142 3.14150 -0.00028 -0.00039 -3.14146 3.14113 0.00006 0.00198 0.00221 -0.00042 0.00037 0.00099 -0.00019 -0.00159 -0.00020 0.00076 -0.00002 -0.00224 -0.00021 -0.00015 -0.00126 -0.00074 -0.00019 0.00010 0.00010 0.00004 -0.00058 0.00051 0.00007 -0.00049 0.00025 0.00024 -0.00104 -0.00020 0.00016 0.00003 0.00030 -0.00006 -0.00024 0.00037 0.00053 -0.00090 -0.00054 -0.00027 0.00081 -0.00083 -0.00019 0.00101 0.00095 -0.00048 -0.00047 -0.00019 -0.00019 -0.00003 0.00022 0.00010 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00321 0.00283 0.00216 -0.00105 0.00133 -0.00168 -0.00135 0.00073 0.00216 -0.00021 -0.00257 0.00075 -0.00240 -0.00047 0.00016 0.00053 -0.00071 -0.00071 0.00016 -0.00034 0.00231 -0.00197 -0.00081 -0.00085 0.00166 0.00040 -0.00112 -0.00071 0.00183 0.00073 0.00026 -0.00099 -0.00076 0.00221 -0.00145 -0.00238 0.00044 0.00194 -0.00266 0.00023 0.00243 -0.00003 -0.00130 0.00132 -0.00083 -0.00084 -0.00254 0.00210 0.00110 0.00110 -0.00004 -0.00002 0.00002 0.00004 0.00009 0.00002 0.00003 -0.00004 -0.00082 0.00073 -0.00005 -0.00074 0.00081 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00005 0.00007 0.00004 -0.00010 -0.00003 0.00008 -0.00007 0.00009 -0.00006 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00006 0.00002 -0.00003 -0.00008 0.00009 -0.00011 0.00006 0.00141 0.00179 -0.00253 0.00140 0.00255 0.00091 -0.00351 -0.00110 0.00080 -0.00016 -0.00495 -0.00118 0.00129 -0.00377 -0.00245 -0.00088 0.00067 0.00067 0.00000 -0.00309 0.00138 0.00171 -0.00199 0.00221 -0.00022 -0.00538 -0.00019 0.00179 -0.00159 0.00063 -0.00091 0.00028 0.00252 0.00056 -0.00308 -0.00042 -0.00170 0.00212 -0.00142 -0.00145 0.00287 0.00531 -0.00198 -0.00333 -0.00091 -0.00086 0.00089 0.00077 0.00005 0.00006 0.00034 0.00030 0.00015 0.00011 -0.00093 -0.00011 -0.00074 0.00008 0.00016 -0.00001 0.00010 -0.00006 -0.00024 -0.00013 -0.00007 -0.00013 -0.00009 -0.00016 0.00022 -0.00063 0.00025 -0.00060 -0.00086 -0.00066 0.00110 0.00025 -0.00111 0.00080 -0.00104 0.00087 0.00032 0.00013 0.00036 0.00017 -0.00030 0.00062 -0.00035 0.00057 0.00109 -0.00104 0.00131 -0.00082 0.00462 0.00462 -0.00037 0.00036 0.00388 -0.00077 -0.00486 -0.00037 0.00296 -0.00036 -0.00752 -0.00043 -0.00110 -0.00424 -0.00229 -0.00035 -0.00004 -0.00004 0.00016 -0.00343 0.00369 -0.00026 -0.00281 0.00136 0.00145 -0.00497 -0.00131 0.00107 0.00024 0.00136 -0.00065 -0.00071 0.00176 0.00277 -0.00453 -0.00279 -0.00126 0.00405 -0.00408 -0.00122 0.00530 0.00529 -0.00328 -0.00201 -0.00174 -0.00171 -0.00166 0.00287 0.00114 0.00115 0.00030 0.00028 0.00017 0.00015 -0.00084 -0.00009 -0.00072 0.00004 -0.00065 0.00072 0.00005 -0.00080 0.00057 -0.00010 -0.00004 -0.00011 -0.00010 -0.00016 0.00020 -0.00060 0.00026 -0.00054 -0.00079 -0.00061 0.00100 0.00022 -0.00103 0.00073 -0.00096 0.00080 0.00030 0.00014 0.00032 0.00016 -0.00030 0.00056 -0.00032 0.00054 0.00101 -0.00096 0.00120 -0.00076 2.40766 2.38461 2.63205 2.63813 2.78604 2.67549 2.64357 1.93272 2.63693 2.55134 2.67654 1.93273 2.67016 2.75844 2.78097 2.05601 2.08081 2.08082 2.08177 1.85056 2.21649 2.21614 2.17567 2.04284 2.06468 1.81964 2.19645 2.03430 2.05244 1.84977 2.23785 2.19557 1.93231 2.22687 2.12401 2.12058 2.22911 1.93350 2.08933 2.25267 1.94118 1.97249 2.12988 2.18081 1.92586 1.92591 1.89545 1.88636 1.91517 1.91517 0.00022 -3.14149 -3.14154 -0.00006 -0.00061 3.14154 3.14115 0.00012 -1.04134 1.04215 -3.14117 2.10006 -2.09964 0.00022 -0.00034 -3.14132 -3.14129 0.00091 -3.14118 -0.00022 -0.00024 3.14072 -0.00057 3.14113 0.00073 -3.14145 3.14108 0.00078 -0.00113 -3.14143 0.00022 -3.14147 -3.14127 0.00023 -0.00029 -3.14120 3.14117 0.00026 0.00062 3.14077 -3.14086 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002241 0.000555 0.008350 0.002342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.963068e-05 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 11 12 12 12 9 10 7 11 12 6 9 14 8 11 10 18 8 9 10 13 15 16 17 1.2716 1.2594 1.393 1.3959 1.4723 1.4162 1.4015 1.0229 1.3938 1.3503 1.4203 1.023 1.4136 1.4619 1.4728 1.0882 1.1011 1.1011 1.1015 -DE/DX = 0.002|-DE/DX = 0.0022|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = -0.0016|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = -0.0022|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0013|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 7 7 11 6 6 9 8 4 4 10 3 3 8 5 5 7 1 1 4 2 2 6 3 3 5 3 3 3 15 15 16 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 12 12 9 14 14 11 10 18 18 8 9 9 7 10 10 4 7 7 6 8 8 5 13 13 15 16 17 16 17 17 106.226 126.7838 126.9903 124.8175 116.9682 118.2144 104.5427 125.9224 116.4951 117.5825 105.9065 128.2564 125.8371 110.6123 127.4318 121.9559 121.6601 127.7904 110.5494 119.9439 129.1384 110.9177 112.7125 122.2212 125.0663 110.4436 110.4442 108.6964 107.9162 109.666 109.6651 -DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 11 11 12 12 7 7 12 12 7 7 7 11 11 11 9 9 14 14 6 6 14 14 11 11 8 8 4 4 18 18 3 3 9 9 3 3 8 8 5 5 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 12 12 6 6 6 6 9 9 9 9 8 8 11 11 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 8 9 8 9 5 13 5 13 15 16 17 15 16 17 10 18 10 18 1 7 1 7 7 10 3 13 2 8 2 8 5 10 5 10 1 4 1 4 2 6 2 -0.0046 -180.0099 -180.0069 -0.0122 0.0131 180.0023 180.0154 0.0046 -59.6268 59.6696 -179.979 120.3704 -120.3331 0.0183 -0.0171 -179.9782 -179.9771 0.0617 -179.9878 0.0218 -0.0282 179.9814 0.0124 180.0085 -0.0157 -180.0045 180.0295 0.0024 -0.0097 -180.0367 -0.0048 -180.0011 -179.9997 0.004 0.0007 -180.0097 179.9944 -0.0159 -0.0225 180.0078 -180.0268 -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|-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 0 160.08979999999997 AuxInfo=1/0/N:12,11,8,7,10,9,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,11.1,12.1/rA:18O1O1NNN2NC3C3C3C3C3CHHHHHH/rB:;;;;s4;s3;s5s7;s1s4s7;s2s6s8;s3s5;s3;s11;s4;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.406370 0.000000 3.106744 4.683446 0.000000 2.259205 3.552397 3.743633 0.000000 4.707400 3.124911 2.282408 4.172808 0.000000 3.558291 2.239089 4.131351 1.402513 3.750121 0.000000 2.412714 3.676260 1.387178 2.396980 2.295141 2.768000 0.000000 3.686731 2.439007 2.244451 2.810916 1.380035 2.416131 1.418961 0.000000 1.220449 4.194105 2.582460 1.405210 3.691662 2.474221 1.461537 2.540252 0.000000 4.210466 1.211033 3.645495 2.506760 2.566128 1.426418 2.516456 1.468081 2.993316 0.000000 4.418815 4.391827 1.405121 4.570122 1.362110 4.545256 2.240099 2.187161 3.678805 3.626634 0.000000 3.125256 6.094978 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2.895980 4.110293 3.189224 5.351752 3.277676 1.101140 3.629638 5.153008 0.000000 2.889235 6.506661 2.124284 4.548072 4.305122 5.405004 2.896247 4.110474 3.189623 5.352013 3.277487 1.101142 3.629267 5.153455 1.780737 0.000000 4.213741 6.761814 2.102536 5.563210 3.982406 6.156499 3.425574 4.310752 4.238336 5.748102 2.666175 1.101543 2.525748 6.325044 1.800642 1.800634 0.000000 4.419006 2.529406 5.121928 2.084421 4.613494 1.022983 3.752239 3.326470 3.378268 2.099859 5.476174 6.261420 6.549653 2.336495 6.375154 6.375732 7.176873 0.000000 1.4101006 0.9668685 0.5756680 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= 130 130 130 130 130 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 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= 3570 NPrTT= 18798 LenC2= 3380 LenP2D= 12294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.33D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -600.651152289561 -600.637286869907 0.013865419654 -600.858368917360 -0.221082047453 -600.284274580939 0.574094336421 -600.873344977704 -0.589070396766 -600.924766321838 -0.051421344133 -600.931433412063 -0.006667090225 -600.932323116303 -0.000889704240 -600.932381135647 -0.000058019344 -600.932389886073 -0.000008750426 -600.932420299429 -0.000030413356 -600.932418669462 0.000001629967 -600.932420502671 -0.000001833209 -600.932420523033 -0.000000020361 -600.932420548472 -0.000000025439 -600.932420551667 -0.000000003195 -600.932420551742 -0.000000000075 -600.932420551750 -0.000000000008 -600.932420551753 -0.000000000003 -600.932420552 19 5.987284572644e+02 -2.785348563664e+03 8.953340988367e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31689805e+00 1.12284363e+00 4.17634965e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.062355777 0.049882278 0.000006657 0.061275687 -0.052296964 -0.000028916 -0.001540370 -0.004571689 0.000004636 -0.000802539 -0.006124469 -0.000023572 -0.008527702 -0.014858936 -0.000074880 -0.005854062 -0.001091550 -0.000012882 0.017841202 -0.002687309 -0.000054443 -0.011113395 0.011646058 0.000028279 0.044897664 -0.029450218 0.000045388 -0.037229394 0.045045419 0.000065499 0.018148373 0.013600849 0.000060857 -0.011055589 0.011067103 -0.000014979 -0.003780393 -0.001894973 0.000002975 -0.006559383 -0.001520053 0.000001083 0.001780839 -0.003627447 -0.003094754 0.001775348 -0.003625273 0.003096353 0.003801916 -0.002320698 -0.000002740 -0.000702426 -0.007172128 -0.000004561 0.062355777 0.019760286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -600.943589775905 -600.943669955247 -0.000080179342 -600.942905317672 0.000764637575 -600.943835336549 -0.000930018877 -600.943884544842 -0.000049208293 -600.943908177837 -0.000023632995 -600.943907099064 0.000001078773 -600.943908373286 -0.000001274222 -600.943908385383 -0.000000012097 -600.943908400778 -0.000000015394 -600.943908403969 -0.000000003191 -600.943908404197 -0.000000000228 -600.943908404225 -0.000000000028 -600.943908404222 0.000000000003 -600.943908404 14 5.983770462136e+02 -2.777654093854e+03 8.916567422543e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 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 -18.755403 -18.745179 -14.096944 -14.096370 -14.088988 -14.016551 -10.036088 -10.024398 -9.983542 -9.974335 -9.959858 -9.959769 -0.994271 -0.969711 -0.960635 -0.928479 -0.846359 -0.788491 -0.748901 -0.686689 -0.638552 -0.623462 -0.564985 -0.538536 -0.522475 -0.516732 -0.455750 -0.444788 -0.440959 -0.421947 -0.409706 -0.390509 -0.377826 -0.375915 -0.365915 -0.360096 -0.303307 -0.267429 -0.245798 -0.239922 -0.230966 -0.219459 -0.203198 -0.091137 -0.053185 -0.008773 0.021699 0.027316 0.061540 0.068553 0.077396 0.093866 0.103983 0.110801 0.145129 0.149625 0.155944 0.160732 0.178693 0.191318 0.197823 0.228852 0.249570 0.257555 0.259199 0.272152 0.277625 0.289831 0.301597 0.305960 0.325061 0.327058 0.335614 0.381942 0.384364 0.393905 0.398998 0.415655 0.431066 0.433042 0.470051 0.477817 0.491889 0.503145 0.511802 0.526492 0.558783 0.585629 0.595931 0.613942 0.639440 0.653779 0.718267 0.762408 0.779100 0.787542 0.807441 0.810763 0.821994 0.833961 0.842615 0.846433 0.857805 0.893230 0.943424 0.986857 1.003135 1.034765 1.049381 1.084430 1.108669 1.157241 1.181724 1.188524 1.260679 1.414758 1.429961 1.502667 1.663181 1.740882 22.266106 22.455225 22.506706 22.519942 22.574973 22.683500 31.373992 31.446932 31.461828 31.544643 41.536612 41.572800 29.117816 29.117424 22.046222 22.044898 22.046565 22.046675 15.957126 15.957147 15.954829 15.952486 15.952289 15.957365 2.060937 1.881607 2.523250 2.519929 2.047162 2.238389 1.741793 1.635907 1.664825 1.780433 1.767687 1.661395 1.674348 1.475338 1.119378 1.699549 1.683682 1.277250 1.608855 1.244069 2.444207 1.276444 1.445825 2.389974 1.833347 1.712813 2.111661 1.602239 2.296214 2.390515 2.228658 2.017484 2.020658 2.168983 1.350207 2.650727 1.592190 1.330874 2.273273 1.628681 1.685254 1.679350 0.912153 2.390169 1.550392 1.550311 1.911085 1.310634 1.489094 1.952096 1.635943 1.304932 2.154528 1.731695 2.259894 2.136742 1.601289 1.276755 1.809692 1.279266 2.508725 2.853004 1.463354 1.928328 2.544646 1.680160 1.921806 1.557624 1.995633 3.111027 2.605027 2.887214 2.378911 3.353356 2.950931 2.061674 2.181424 2.235560 2.147734 2.473454 2.304751 2.786643 2.630356 2.828249 2.625770 2.528449 2.404054 3.026140 2.897659 2.690657 2.675838 2.711877 2.714054 2.941465 2.941553 2.629561 2.521408 2.839928 2.833051 2.611402 2.688504 2.648979 3.663563 3.905792 3.964616 4.265345 5.159994 5.244888 57.416945 57.400663 57.394147 57.401313 57.392894 57.393025 80.096241 80.049915 80.070822 80.068766 105.845123 105.840295 5.983770462136D+02 PT285.400S Mon Dec 4 03:29:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.262131 -0.217355 -0.146927 -0.337487 -0.048975 -0.357909 0.160330 -0.058014 0.202590 0.203206 -0.223000 -0.615716 0.274726 0.335732 0.263740 0.263716 0.228988 0.334487 0.00000 -14.01655 -10.03609 -10.02440 -9.98354 -9.97434 -9.95986 -9.95977 -0.99427 -0.96971 -0.96063 -0.92848 -0.84636 -0.78849 -0.74890 -0.68669 -0.63855 -0.62346 -0.56498 -0.53854 -0.52248 -0.51673 -0.45575 -0.44479 -0.44096 -0.42195 -0.40971 -0.39051 -0.37783 -0.37592 -0.36592 -0.36010 -0.30331 -0.26743 -0.24580 -0.23992 -0.23097 -0.21946 -0.20320 -0.09114 -0.05318 -0.00877 0.02170 0.02732 0.06154 0.06855 0.07740 0.09387 0.10398 0.11080 0.14513 0.14962 0.15594 0.16073 0.17869 0.19132 0.19782 0.22885 0.24957 0.25756 0.25920 0.27215 0.27762 0.28983 0.30160 0.30596 0.32506 0.32706 0.33561 0.38194 0.38436 0.39390 0.39900 0.41565 0.43107 0.43304 0.47005 0.47782 0.49189 0.50315 0.51180 0.52649 0.55878 0.58563 0.59593 0.61394 0.63944 0.65378 0.71827 0.76241 0.77910 0.78754 0.80744 0.81076 0.82199 0.83396 0.84261 0.84643 0.85780 0.89323 0.94342 0.98686 1.00313 1.03476 1.04938 1.08443 1.10867 1.15724 1.18172 1.18852 1.26068 1.41476 1.42996 1.50267 1.66318 1.74088 22.26611 22.45523 22.50671 22.51994 22.57497 22.68350 31.37399 31.44693 31.46183 31.54464 41.53661 41.57280 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 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 -18.75540 -18.74518 -14.09694 -14.09637 -14.08899 -14.01655 -10.03609 -10.02440 -9.98354 -9.97434 -9.95986 -9.95977 -0.99427 -0.96971 -0.96063 -0.92848 -0.84636 -0.78849 -0.74890 -0.68669 -0.63855 -0.62346 -0.56498 -0.53854 -0.52248 -0.51673 -0.45575 -0.44479 -0.44096 -0.42195 -0.40971 -0.39051 -0.37783 -0.37592 -0.36592 -0.36010 -0.30331 -0.26743 -0.24580 -0.23992 -0.23097 -0.21946 -0.20320 -0.09114 -0.05318 -0.00877 0.02170 0.02732 0.06154 0.06855 0.07740 0.09387 0.10398 0.11080 0.14513 0.14962 0.15594 0.16073 0.17869 0.19132 0.19782 0.22885 0.24957 0.25756 0.25920 0.27215 0.27762 0.28983 0.30160 0.30596 0.32506 0.32706 0.33561 0.38194 0.38436 0.39390 0.39900 0.41565 0.43107 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-1.80988 -0.73718 -0.79181 0.50622 -0.03724 0.37645 -0.10427 0.92649 -0.04127 0.00004 -0.18739 -0.08654 -0.58993 0.84658 0.36550 0.31356 -1.30938 -0.08567 0.20946 -0.11044 0.08248 -0.03961 -0.02187 -0.02969 -0.05078 -0.05210 -0.02247 -0.02824 -0.06204 -0.00050 -0.01735 -0.01005 0.00940 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 N 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 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 1.13252 0.85918 0.97122 0.87134 1.13531 1.17106 1.06752 0.34080 0.34255 0.39745 1.13254 0.85915 0.97627 0.86297 1.11344 1.20833 1.04916 0.27587 0.38771 0.37858 1.15924 0.83094 0.83580 0.70357 0.98553 0.98729 1.10193 0.06840 0.07765 0.40065 1.15920 0.83112 0.83113 0.72131 0.91701 0.95205 1.20955 0.08700 0.15275 0.46212 1.15987 0.83017 0.89663 0.77897 0.96755 1.06609 0.85676 0.00640 0.20256 0.27831 1.15923 0.83111 0.83231 0.72496 0.91496 0.93867 1.21716 0.13948 0.11253 0.47224 1.17425 0.81404 0.75667 0.33427 0.84068 0.91468 0.86634 -0.07338 -0.04159 0.23192 1.17429 0.81399 0.76038 0.41992 0.91721 0.85596 0.83837 -0.01713 0.03817 0.23734 1.17445 0.81409 0.78773 0.17002 0.82838 0.90568 0.78787 0.03043 0.14685 0.16961 1.17449 0.81404 0.79030 0.20128 0.91779 0.81415 0.77355 0.12546 0.03843 0.16365 1.17441 0.81417 0.78213 0.42700 0.90324 0.84606 0.82066 0.14064 0.10097 0.21465 1.17423 0.81442 0.73823 0.70906 0.75967 0.95738 0.98182 0.08525 0.15796 0.22340 0.51018 0.22047 0.48512 0.17548 0.50721 0.22724 0.50721 0.22725 0.51068 0.26475 0.48544 0.17581 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.288948 -0.243999 -0.150997 -0.323243 -0.043327 -0.342647 0.182114 -0.038506 0.184905 0.186845 -0.223937 -0.601414 0.269349 0.339398 0.265547 0.265537 0.224573 0.338749 0.00000 -1.25172771e+00 1.18918587e+00 6.00200249e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1816 3.0226 0.0015 4.3885 -63.1125 -73.7418 -69.2706 25.3701 0.0030 -0.0045 5.5958 -5.0335 -0.5623 25.3701 0.0030 -0.0045 -45.5223 14.3239 -0.0501 15.9893 20.2998 0.0068 1.2034 0.4842 -0.0201 0.0076 -1299.0704 -933.1337 -72.4790 141.3512 0.1557 143.9633 -0.1188 0.1371 -0.0881 -358.0381 -236.6643 -172.8118 -0.0394 0.0791 -11.6372 0 -600.9439084 7.188E-9 0.001171 4.160308,-3.7422511,-0.4180568,18.862031,0.0022472,-0.0033499 C01 [X(C6H6N4O2)] -1.2517277 1.1891859 0.0006002 @ -0.001372975 0.001436686 -0.000005903 0.001989560 -0.001009686 -0.000023217 0.000187333 0.000664479 -0.000011508 -0.001461141 0.000515408 -0.000011376 -0.000072530 -0.001790020 -0.000037018 0.000554504 -0.002128818 -0.000010349 -0.000102399 0.000717612 -0.000009996 0.000642769 0.000032084 -0.000003391 0.003459078 -0.003065292 0.000022535 -0.003587500 0.003984899 0.000060393 0.000859385 0.000687862 0.000034638 -0.001267891 0.000263089 -0.000006950 0.000120404 0.000149908 0.000002930 -0.000049516 -0.000190899 -0.000000837 0.000123906 -0.000027799 0.000167627 0.000122029 -0.000025803 -0.000167385 0.000024070 -0.000063923 0.000000558 -0.000169088 -0.000149785 -0.000000750 160.08979999999997 AuxInfo=1/0/N:12,11,8,7,10,9,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,11.1,12.1/rA:18O1O1NNN2NC3C3C3C3C3CHHHHHH/rB:;;;;s4;s3;s5s7;s1s4s7;s2s6s8;s3s5;s3;s11;s4;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000222924 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:12,11,8,7,10,9,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,11.1,12.1/rA:18O1O1NNN2NC3C3C3C3C3CHHHHHH/rB:;;;;s4;s3;s5s7;s1s4s7;s2s6s8;s3s5;s3;s11;s4;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22266.inp" -scrdir="/scratch/" chk=000222924-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 000222924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.003888 0.001172 0.008815 0.002966 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.088924e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.6764116469 132 312 132 43 43 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 0 160.08979999999997 AuxInfo=1/0/N:12,11,8,7,10,9,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,11.1,12.1/rA:18O1O1NNN2NC3C3C3C3C3CHHHHHH/rB:;;;;s4;s3;s5s7;s1s4s7;s2s6s8;s3s5;s3;s11;s4;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.572346 0.000000 3.104977 4.708615 0.000000 2.334968 3.647351 3.704310 0.000000 4.760935 3.117695 2.286309 4.160631 0.000000 3.649741 2.321499 4.098978 1.416217 3.730260 0.000000 2.456158 3.719106 1.393017 2.353689 2.308291 2.731062 0.000000 3.747498 2.469229 2.240094 2.786480 1.393838 2.383351 1.413568 0.000000 1.271632 4.304315 2.568996 1.401488 3.717226 2.497269 1.461948 2.560339 0.000000 4.319979 1.259439 3.651645 2.526521 2.570524 1.420342 2.524130 1.472835 3.049715 0.000000 4.419061 4.376847 1.395850 4.520969 1.350304 4.496194 2.230594 2.170554 3.663074 3.611159 0.000000 3.114855 6.143501 1.472256 4.538013 3.704171 5.253563 2.562060 3.678407 3.179963 5.030215 2.566885 0.000000 5.284618 5.284483 2.179974 5.592597 2.166986 5.577969 3.270133 3.228740 4.660320 4.633675 1.088178 2.873251 0.000000 2.558970 4.411006 4.597341 1.022946 5.183565 2.089512 3.302440 3.807376 2.089537 3.407954 5.507587 5.255924 6.567775 0.000000 2.888840 6.506313 2.124275 4.547548 4.305079 5.404605 2.895981 4.110293 3.189225 5.351752 3.277675 1.101140 3.629638 5.153008 0.000000 2.889235 6.506660 2.124284 4.548072 4.305122 5.405003 2.896246 4.110473 3.189623 5.352012 3.277486 1.101143 3.629267 5.153456 1.780737 0.000000 4.213741 6.761814 2.102536 5.563210 3.982406 6.156499 3.425574 4.310751 4.238336 5.748102 2.666175 1.101544 2.525748 6.325044 1.800642 1.800634 0.000000 4.419007 2.529407 5.121928 2.084422 4.613495 1.022983 3.752240 3.326471 3.378268 2.099859 5.476174 6.261419 6.549653 2.336495 6.375155 6.375732 7.176874 0.000000 C6H6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,11,8,7,10,9,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,11.1,12.1/rA:18O1O1NNN2NC3C3C3C3C3CHHHHHH/rB:;;;;s4;s3;s5s7;s1s4s7;s2s6s8;s3s5;s3;s11;s4;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;; 1.4101006 0.9668687 0.5756680 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= 3570 NPrTT= 18798 LenC2= 3380 LenP2D= 12294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.33D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -600.650462109420 -600.576971243311 0.073490866108 -600.866454390182 -0.289483146871 -600.302018900938 0.564435489245 -600.892113456932 -0.590094555994 -600.939106379302 -0.046992922370 -600.943092481721 -0.003986102419 -600.943834540403 -0.000742058682 -600.943896585123 -0.000062044720 -600.943905809989 -0.000009224866 -600.943907436869 -0.000001626880 -600.943914774369 -0.000007337500 -600.943914495267 0.000000279101 -600.943914849774 -0.000000354506 -600.943914878898 -0.000000029125 -600.943914896776 -0.000000017877 -600.943914897521 -0.000000000746 -600.943914897588 -0.000000000067 -600.943914897612 -0.000000000024 -600.943914897606 0.000000000006 -600.943914898 20 5.983769495790e+02 -2.777653949602e+03 8.916566734781e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 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= 6.71D-15 1.75D-09 XBig12= 3.10D+02 8.91D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.71D-15 1.75D-09 XBig12= 1.35D+02 1.84D+00. 54 vectors produced by pass 2 Test12= 6.71D-15 1.75D-09 XBig12= 9.14D-01 1.37D-01. 54 vectors produced by pass 3 Test12= 6.71D-15 1.75D-09 XBig12= 1.39D-03 4.25D-03. 47 vectors produced by pass 4 Test12= 6.71D-15 1.75D-09 XBig12= 3.44D-07 8.37D-05. 13 vectors produced by pass 5 Test12= 6.71D-15 1.75D-09 XBig12= 2.72D-11 5.28D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.75D-09 XBig12= 5.26D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.609 -3.885 115.413 0.004 0.000 44.149 274.520 -45.348 260.644 0.018 -0.004 66.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.400S Mon Dec 4 03:31:47 2017 -18.75541 -18.74518 -14.09695 -14.09637 -14.08900 -14.01655 -10.03609 -10.02440 -9.98354 -9.97434 -9.95986 -9.95977 -0.99427 -0.96971 -0.96064 -0.92848 -0.84636 -0.78849 -0.74890 -0.68669 -0.63856 -0.62346 -0.56499 -0.53854 -0.52248 -0.51673 -0.45575 -0.44479 -0.44096 -0.42195 -0.40971 -0.39051 -0.37783 -0.37592 -0.36592 -0.36010 -0.30331 -0.26743 -0.24580 -0.23992 -0.23097 -0.21946 -0.20320 -0.09114 -0.05319 -0.00877 0.02169 0.02731 0.06154 0.06855 0.07740 0.09387 0.10398 0.11079 0.14514 0.14962 0.15593 0.16074 0.17869 0.19130 0.19782 0.22885 0.24956 0.25752 0.25920 0.27216 0.27763 0.28983 0.30157 0.30596 0.32506 0.32706 0.33561 0.38194 0.38436 0.39390 0.39899 0.41562 0.43107 0.43305 0.47004 0.47781 0.49189 0.50314 0.51180 0.52649 0.55879 0.58562 0.59593 0.61394 0.63944 0.65378 0.71828 0.76241 0.77909 0.78754 0.80744 0.81075 0.82198 0.83394 0.84261 0.84644 0.85781 0.89321 0.94344 0.98686 1.00314 1.03478 1.04939 1.08443 1.10868 1.15724 1.18172 1.18851 1.26068 1.41476 1.42997 1.50267 1.66317 1.74089 22.26610 22.45523 22.50671 22.51994 22.57497 22.68350 31.37399 31.44693 31.46183 31.54464 41.53661 41.57280 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.288948 -0.244006 -0.150977 -0.323256 -0.043329 -0.342668 0.182120 -0.038423 0.184918 0.186816 -0.224043 -0.601413 0.269394 0.339396 0.265549 0.265538 0.224576 0.338756 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.288948 -0.244006 -0.150977 0.016140 -0.043329 -0.003912 0.182120 -0.038423 0.184918 0.186816 0.045350 0.154250 0.00000 -1.20527131e+00 1.23619193e+00 7.51357098e-05 1.29609256e+02 -3.88477395e+00 1.15413447e+02 4.22417751e-03 -1.36360670e-04 4.41486375e+01 -58.5294 -9.3880 -0.0007 -0.0006 0.0007 2.3545 14.2287 93.8943 109.0946 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 -58.1644 93.8847 109.0734 181.6100 203.8188 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