Gaussian 09 GINC-KIMIK2032 CBGUSER 000242576 EM64L-G09RevD.01 17-Jan-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 174.09649999999993 0 1 AuxInfo=1/0/N:12,8,9,10,11,13,7,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1,13.1/rA:18O1O1NNN2N2NC3C3C3C3C3C3HHHHH/rB:;;s3;;;;;s5s8;s1s3s8;s2s4s9;s6s8;s5s6s7;s3;s4;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13995.inp" -scrdir="/scratch/" chk=000242576.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 000242576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 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 5 5 6 6 7 7 7 8 8 8 9 12 10 11 4 10 14 11 15 9 13 12 13 13 17 18 9 10 12 11 16 1.2189 1.2124 1.3992 1.4123 1.0244 1.4068 1.0262 1.345 1.3975 1.3418 1.3999 1.3662 1.0109 1.0097 1.4121 1.4632 1.4198 1.5105 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 3 3 11 9 12 13 13 17 9 9 10 5 5 8 1 1 3 2 2 4 6 6 8 5 5 6 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 14 14 11 15 15 13 13 17 18 18 10 12 12 8 11 11 3 8 8 4 9 9 8 16 16 6 7 7 122.7666 116.399 120.8343 123.9721 116.1819 119.846 116.2777 116.7948 120.4725 120.5857 118.9418 122.1061 117.5861 120.3078 122.683 117.1439 120.173 116.7407 127.2479 116.0113 117.0227 128.0063 114.9709 122.0625 117.5273 120.4102 124.5958 117.4284 117.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 14 4 4 14 14 3 3 15 15 13 13 9 9 13 13 12 12 17 17 18 18 10 10 12 12 9 9 12 12 9 9 10 10 5 5 8 8 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 4 4 4 4 10 10 10 10 11 11 11 11 9 9 13 13 12 12 13 13 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 15 11 15 1 8 1 8 2 9 2 9 8 11 6 7 8 16 5 7 5 6 5 6 5 11 5 11 1 3 1 3 6 16 6 16 2 4 2 4 -0.0142 -179.962 -179.9562 0.096 179.9591 0.0573 -0.1014 179.9968 -179.9459 -0.0291 0.0002 179.917 0.0066 -179.9972 -0.0183 -179.9956 -0.0007 179.9948 0.0154 179.9926 0.0021 -179.9768 179.9769 -0.002 -179.9871 0.0168 0.0065 -179.9895 -179.9479 -0.058 0.0587 179.9486 -0.0097 179.995 179.9841 -0.0113 -0.0635 -179.9695 179.9328 0.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 108 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= 20791 LenC2= 3648 LenP2D= 13112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.09D-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 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01050 0.01292 0.01414 0.01417 0.01482 0.01534 0.01640 0.01722 0.01823 0.01955 0.02055 0.02120 0.02139 0.02139 0.04041 0.12366 0.15996 0.16003 0.16015 0.16329 0.18081 0.22474 0.23690 0.24905 0.24985 0.24999 0.25006 0.25260 0.27614 0.31313 0.33277 0.35584 0.37649 0.40178 0.41646 0.43026 0.43453 0.43784 0.44556 0.45344 0.45835 0.46059 0.47100 0.52046 0.53657 0.57200 0.76478 0.97372 RFO step: Lambda=-3.65424915D-06. 1 2 3 0.00174996 0.00000613 0.00000000 0.00000503 0.00000160 0.00000160 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 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 2.40054 2.38541 2.67038 2.63734 1.93207 2.64241 1.93293 2.56610 2.59807 2.55175 2.62702 2.58130 1.92305 1.92235 2.69472 2.79298 2.69173 2.84451 2.06909 2.15911 2.04796 2.07612 2.19002 2.03962 2.05354 2.02719 2.01859 2.07798 2.08097 2.12424 2.15024 2.03465 2.09829 2.13512 2.04538 2.10268 2.10207 2.19451 1.98658 2.09830 2.20712 1.97771 2.14513 2.05134 2.08672 2.20569 2.04245 2.03505 0.00029 -3.14046 -3.14093 0.00151 3.13880 0.00390 -0.00318 -3.13807 -3.13522 -0.00466 0.00552 3.13607 0.00009 -3.14066 -0.00041 -3.14121 0.00001 3.14142 0.00036 3.14116 -0.00031 -3.14119 3.14117 0.00030 -3.14156 -0.00083 0.00022 3.14095 -3.13799 -0.00351 0.00340 3.13788 -0.00028 3.14150 3.14150 0.00009 -0.00792 -3.13766 3.13449 0.00476 -0.00023 -0.00024 0.00014 0.00024 -0.00001 0.00019 0.00000 -0.00003 -0.00003 -0.00006 0.00006 -0.00018 0.00003 0.00002 0.00003 0.00001 0.00002 0.00007 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00002 0.00006 0.00000 -0.00006 0.00006 -0.00005 -0.00001 0.00003 -0.00007 0.00004 0.00003 0.00001 -0.00003 0.00008 -0.00005 -0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00013 -0.00018 0.00013 -0.00018 -0.00024 0.00020 -0.00023 0.00021 -0.00002 -0.00006 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00005 0.00000 0.00004 -0.00018 0.00015 -0.00017 0.00016 0.00002 0.00001 0.00000 -0.00001 0.00030 -0.00018 0.00026 -0.00022 -0.00039 -0.00045 -0.00033 0.00020 0.00011 0.00008 0.00008 0.00003 -0.00003 0.00016 -0.00037 0.00006 0.00007 0.00004 0.00007 0.00022 -0.00007 0.00040 0.00005 0.00056 -0.00029 -0.00027 0.00037 -0.00053 0.00016 -0.00028 0.00008 0.00009 0.00027 -0.00036 0.00033 -0.00009 -0.00024 0.00021 -0.00049 0.00028 -0.00001 0.00083 -0.00081 0.00015 0.00060 -0.00071 -0.00012 -0.00002 0.00014 0.00020 -0.00076 0.00056 -0.00046 -0.00060 -0.00007 -0.00020 0.00293 -0.00350 0.00253 -0.00390 -0.00566 0.00453 -0.00553 0.00467 -0.00010 -0.00093 0.00040 -0.00042 -0.00004 0.00017 -0.00033 0.00048 0.00033 -0.00041 0.00042 -0.00031 0.00004 0.00090 -0.00022 0.00064 -0.00367 0.00317 -0.00340 0.00343 0.00030 0.00008 0.00005 -0.00017 0.00719 -0.00376 0.00637 -0.00458 0.00004 0.00011 0.00051 0.00035 -0.00012 0.00036 -0.00007 -0.00004 0.00018 -0.00020 0.00032 -0.00031 -0.00004 0.00000 -0.00010 -0.00017 0.00012 -0.00014 -0.00010 -0.00054 0.00031 0.00023 -0.00038 0.00058 -0.00020 0.00037 -0.00004 0.00016 -0.00015 -0.00001 -0.00018 -0.00006 0.00024 -0.00016 0.00032 -0.00016 0.00006 -0.00075 0.00069 0.00013 -0.00070 0.00059 0.00025 -0.00005 -0.00020 -0.00036 0.00087 -0.00052 -0.00008 -0.00016 -0.00014 -0.00022 -0.00009 -0.00017 -0.00003 -0.00012 -0.00069 0.00037 -0.00061 0.00045 0.00001 -0.00010 -0.00004 0.00011 0.00004 -0.00008 0.00002 -0.00013 -0.00006 0.00008 -0.00007 0.00007 0.00008 0.00019 0.00004 0.00015 0.00002 0.00011 0.00005 0.00015 -0.00007 0.00006 -0.00010 0.00002 0.00084 -0.00031 0.00074 -0.00041 -0.00034 -0.00034 0.00019 0.00056 -0.00001 0.00044 0.00001 -0.00002 0.00015 -0.00004 -0.00004 -0.00025 0.00003 0.00004 -0.00003 0.00005 0.00005 0.00025 -0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00005 -0.00004 0.00008 0.00004 0.00024 0.00013 -0.00037 0.00015 -0.00014 0.00000 0.00005 -0.00017 0.00011 0.00006 0.00009 -0.00012 0.00028 -0.00010 -0.00012 0.00013 -0.00008 -0.00005 -0.00016 0.00012 0.00004 -0.00055 -0.00076 -0.00021 -0.00042 0.00284 -0.00368 0.00250 -0.00402 -0.00635 0.00490 -0.00614 0.00511 -0.00009 -0.00103 0.00036 -0.00030 0.00000 0.00009 -0.00031 0.00035 0.00027 -0.00033 0.00035 -0.00025 0.00011 0.00108 -0.00018 0.00079 -0.00364 0.00328 -0.00334 0.00358 0.00022 0.00014 -0.00006 -0.00014 0.00803 -0.00407 0.00711 -0.00499 2.40020 2.38507 2.67057 2.63790 1.93206 2.64285 1.93294 2.56608 2.59822 2.55171 2.62698 2.58105 1.92309 1.92239 2.69470 2.79303 2.69178 2.84476 2.06905 2.15913 2.04798 2.07608 2.19001 2.03967 2.05350 2.02728 2.01863 2.07822 2.08110 2.12386 2.15039 2.03451 2.09829 2.13517 2.04522 2.10280 2.10213 2.19460 1.98646 2.09858 2.20702 1.97759 2.14526 2.05127 2.08666 2.20553 2.04256 2.03509 -0.00026 -3.14121 -3.14114 0.00109 -3.14154 0.00023 -0.00067 3.14110 -3.14157 0.00024 -0.00062 3.14119 0.00000 3.14149 -0.00005 -3.14151 0.00001 3.14151 0.00005 3.14151 -0.00004 -3.14151 3.14152 0.00005 -3.14145 0.00025 0.00005 -3.14144 3.14155 -0.00023 0.00006 3.14146 -0.00005 -3.14155 3.14145 -0.00006 0.00010 3.14146 -3.14159 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000105 0.009248 0.001750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.131609e-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 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 12 10 11 4 10 14 11 15 9 13 12 13 13 17 18 9 10 12 11 16 1.2703 1.2623 1.4131 1.3956 1.0224 1.3983 1.0229 1.3579 1.3748 1.3503 1.3902 1.366 1.0176 1.0173 1.426 1.478 1.4244 1.5052 1.0949 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-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 4 4 10 3 3 11 9 12 13 13 17 9 9 10 5 5 8 1 1 3 2 2 4 6 6 8 5 5 6 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 14 14 11 15 15 13 13 17 18 18 10 12 12 8 11 11 3 8 8 4 9 9 8 16 16 6 7 7 123.7079 117.3393 118.9528 125.4792 116.8617 117.6591 116.1497 115.6566 119.0596 119.2307 121.7097 123.1998 116.5769 120.2233 122.3333 117.1917 120.4749 120.4399 125.7359 113.8229 120.2236 126.4587 113.3143 122.9067 117.5332 119.5601 126.3768 117.0235 116.5997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 14 14 4 4 14 14 3 3 15 15 13 13 9 9 13 13 12 12 17 17 18 18 10 10 12 12 9 9 12 12 9 9 10 10 5 5 8 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 4 4 4 4 10 10 10 10 11 11 11 11 9 9 13 13 12 12 13 13 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 11 15 1 8 1 8 2 9 2 9 8 11 6 7 8 16 5 7 5 6 5 6 5 11 5 11 1 3 1 3 6 16 6 16 2 4 2 0.0164 -179.9348 -179.962 0.0867 -180.1602 0.2235 -0.1821 180.2016 -179.6347 -0.2671 0.3162 179.6838 0.0053 180.0533 -0.0234 -179.9781 0.0006 179.9904 0.0205 179.9753 -0.0176 -179.9767 179.9761 0.0169 -179.9982 -0.0477 0.0128 -180.0368 180.2063 -0.2013 0.195 179.7874 -0.0159 -180.0055 179.9947 0.0051 -0.454 180.2254 -180.4069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:12,8,9,10,11,13,7,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1,13.1/rA:18O1O1NNN2N2NC3C3C3C3C3C3HHHHH/rB:;;s3;;;;;s5s8;s1s3s8;s2s4s9;s6s8;s5s6s7;s3;s4;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.365458 0.000000 2.242624 3.538991 0.000000 3.538089 2.235850 1.399187 0.000000 4.817800 2.880746 4.178424 3.674093 0.000000 4.268946 5.132870 4.855232 5.059081 2.476828 0.000000 6.360611 5.117488 6.314926 6.003093 2.361898 2.370792 0.000000 2.405317 3.679291 2.438865 2.814658 2.419564 2.416380 4.093171 0.000000 3.661246 2.450843 2.834048 2.460653 1.344962 2.788366 3.567350 1.412150 0.000000 1.218874 4.156552 1.412301 2.468054 3.758637 3.741856 5.556291 1.463203 2.516251 0.000000 4.163191 1.212406 2.477253 1.406837 2.438046 4.298815 4.799873 2.533730 1.510458 2.949748 0.000000 2.928589 4.867203 3.749603 4.234113 2.798739 1.341837 3.574971 1.419769 2.422148 2.500683 3.817990 0.000000 5.015268 4.273673 4.983573 4.789960 1.397542 1.399942 1.366180 2.726997 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-0.15608 -0.01019 -0.39891 0.08635 0.00001 0.00011 0.01625 0.00206 -0.24832 -0.13434 -0.00458 0.00064 -0.30093 0.06356 -0.00018 0.28290 -0.22451 0.29131 0.00109 -0.06226 -1.28656 -0.33346 0.01691 1.25445 -0.42312 -1.07502 -0.02963 0.80273 0.12560 0.28597 -0.44156 -1.69009 -0.77542 0.07875 -0.46766 -0.08638 -0.02500 -0.13476 -0.24043 -0.18613 0.33079 0.12175 0.75441 0.10022 -0.25990 -0.47367 0.04799 -0.05124 -0.04335 0.02885 -0.00317 0.00868 -0.00309 0.03107 -0.01947 -0.01246 0.00523 -0.00393 -0.01921 -0.00028 0.00371 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13242 0.85926 0.96761 0.84583 1.26926 1.09174 1.05582 0.41742 0.23674 0.37256 1.13244 0.85923 0.97182 0.84310 1.30609 1.06599 1.03883 0.44184 0.18941 0.35999 1.15920 0.83109 0.83026 0.73068 0.99415 0.86876 1.22093 0.19316 0.06192 0.47139 1.15921 0.83110 0.83278 0.71982 0.99316 0.87772 1.21251 0.15675 0.09136 0.46898 1.15974 0.83030 0.88679 0.75556 0.93160 1.12596 0.87089 -0.06141 0.25656 0.28194 1.15975 0.83034 0.88956 0.73083 1.06079 1.00599 0.86022 0.10791 0.08976 0.29692 1.15906 0.83134 0.82582 0.72033 0.96468 1.01317 1.18264 0.17222 0.18275 0.51133 1.17420 0.81398 0.75079 0.40617 0.91031 0.92044 0.83333 -0.01642 -0.17810 0.25763 1.17436 0.81386 0.76664 0.42062 0.89018 0.93089 0.76457 -0.01916 0.06781 0.20881 1.17441 0.81396 0.79051 0.16525 0.90310 0.85448 0.78477 0.11422 0.04886 0.15921 1.17442 0.81398 0.79090 0.17324 0.85109 0.89968 0.78385 0.06686 0.10199 0.15466 1.17445 0.81402 0.77220 0.53486 0.87663 0.98718 0.70770 0.09717 0.16850 0.18022 1.17448 0.81430 0.78575 0.26053 0.86586 0.87100 0.77199 0.04288 0.25105 0.18833 0.48466 0.18081 0.48402 0.17678 0.50532 0.21202 0.48832 0.16449 0.49001 0.16847 0.3726 -0.4499 0.0002 0.5842 -42.2831 -93.6657 -74.6528 6.2190 -0.0017 0.0068 27.9174 -23.4652 -4.4523 6.2190 -0.0017 0.0068 26.0646 21.7364 -0.0176 15.0087 -52.5547 -0.0257 -3.2108 0.1495 -0.0047 -0.0193 -1011.3622 -1161.9420 -71.3250 7.2109 -0.0509 16.8835 0.0822 -0.0508 0.0652 -474.4924 -328.1614 -177.1276 0.0823 -0.0119 -6.6028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:12,8,9,10,11,13,7,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1,13.1/rA:18O1O1NNN2N2NC3C3C3C3C3C3HHHHH/rB:;;s3;;;;;s5s8;s1s3s8;s2s4s9;s6s8;s5s6s7;s3;s4;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.524814 0.000000 2.314702 3.628874 0.000000 3.623255 2.307739 1.413106 0.000000 4.883973 2.882347 4.181563 3.658957 0.000000 4.293813 5.146081 4.845659 5.037350 2.467756 0.000000 6.377593 5.082141 6.288037 5.961760 2.337217 2.344972 0.000000 2.447699 3.729400 2.408003 2.782419 2.438996 2.437658 4.092628 0.000000 3.735244 2.473339 2.823740 2.426329 1.357921 2.799567 3.558288 1.425986 0.000000 1.270312 4.258422 1.395620 2.476603 3.801933 3.772689 5.570204 1.477982 2.554589 0.000000 4.267741 1.262304 2.499166 1.398302 2.444958 4.304667 4.782079 2.544880 1.505249 2.999286 0.000000 2.943690 4.895758 3.727985 4.205723 2.792404 1.350329 3.554761 1.424400 2.424839 2.516501 3.821133 0.000000 5.038111 4.253817 4.954135 4.745444 1.374839 1.390160 1.365964 2.726674 2.319419 4.204335 3.694839 2.319800 0.000000 2.542069 4.397953 1.022408 2.090272 5.202253 5.775916 7.302653 3.351920 3.844797 2.091545 3.383587 4.584759 5.961925 0.000000 4.399458 2.515336 2.085499 1.022862 4.503938 6.044566 6.836509 3.804105 3.366251 3.364624 2.080718 5.227933 5.675987 2.344830 0.000000 2.646743 5.865342 4.098941 4.866583 3.887302 2.095027 4.435185 2.183247 3.425774 2.727925 4.719581 1.094916 3.315087 4.793139 5.866568 0.000000 7.063510 4.879018 6.673722 6.137337 2.507422 3.272854 1.017636 4.674719 3.855526 6.137656 4.838285 4.375405 2.061987 7.696059 6.918659 5.329826 0.000000 6.780595 6.072314 6.988561 6.803120 3.263370 2.510442 1.017263 4.672105 4.377283 6.123248 5.694673 3.849754 2.063441 7.984399 7.717222 4.545881 1.777257 0.000000 1.2423685 0.7269930 0.4586228 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= 137 137 137 137 137 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= 20791 LenC2= 3648 LenP2D= 13113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.19D-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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -654.733443294152 -654.129189454650 0.604253839502 -654.632354024896 -0.503164570246 -655.034298353354 -0.401944328458 -655.032913581951 0.001384771403 -655.035014174098 -0.002100592146 -655.037542129154 -0.002527955057 -655.037580425541 -0.000038296387 -655.037585075356 -0.000004649815 -655.037585992415 -0.000000917059 -655.037491844034 0.000094148381 -655.037491956436 -0.000000112402 -655.037491833494 0.000000122942 -655.037492000215 -0.000000166720 -655.037492006633 -0.000000006418 -655.037492006769 -0.000000000136 -655.037492006835 -0.000000000066 -655.037492006848 -0.000000000013 -655.037492007 18 6.526381298944e+02 -3.051658948657e+03 9.840472016416e+02 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. 1.46579019e-01 -1.77011665e-01 8.99840192e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.017048169 0.075771160 0.000034853 0.023365315 -0.073855385 0.000024578 0.006443009 0.000773231 0.000067945 0.003352640 0.003748425 0.000047056 0.024839543 0.003930617 0.000016011 0.017276040 -0.007990958 0.000013709 -0.005017042 0.001831058 0.000006383 -0.003237024 0.002078755 0.000062679 -0.007591246 -0.003280305 0.000065447 -0.006933646 -0.056120365 -0.000176281 -0.024083640 0.052970283 -0.000131049 -0.004412773 0.003941943 0.000011142 -0.018182385 -0.002275030 -0.000059419 0.004144032 0.005227361 -0.000000955 0.006771300 -0.001569151 0.000010671 0.000660580 -0.006002553 -0.000000480 -0.002695374 -0.007228591 0.000006336 0.002348839 0.008049502 0.000001373 0.075771160 0.019445914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -655.048698565764 -655.048768633483 -0.000070067719 -655.048754828445 0.000013805037 -655.048769769369 -0.000014940923 -655.048770117689 -0.000000348321 -655.048770277114 -0.000000159424 -655.048770284811 -0.000000007697 -655.048770284929 -0.000000000118 -655.048770284994 -0.000000000065 -655.048770284997 -0.000000000002 -655.048770285 10 6.522611974805e+02 -3.043978018332e+03 9.803804378616e+02 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. 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13253 0.85917 0.97297 0.86661 1.27265 1.04112 1.05849 0.43814 0.24841 0.38842 1.13255 0.85913 0.97724 0.86391 1.29574 1.03281 1.03823 0.45197 0.21194 0.37380 1.15919 0.83111 0.83076 0.72374 1.00179 0.86556 1.21685 0.18761 0.05981 0.46312 1.15921 0.83111 0.83274 0.71711 0.99937 0.87290 1.20911 0.15379 0.09202 0.46289 1.15973 0.83029 0.88779 0.75036 0.93200 1.12696 0.87341 -0.05946 0.24752 0.27992 1.15978 0.83031 0.89180 0.73662 1.05646 1.00584 0.85961 0.11477 0.08504 0.29529 1.15907 0.83133 0.82569 0.72660 0.96276 1.00881 1.18180 0.17410 0.18980 0.51209 1.17424 0.81399 0.74953 0.42450 0.90656 0.91317 0.82781 -0.03114 -0.18041 0.26003 1.17439 0.81387 0.76663 0.43165 0.88728 0.92548 0.75995 -0.02180 0.05271 0.21117 1.17447 0.81402 0.78747 0.20182 0.89301 0.84705 0.77289 0.12900 0.03528 0.16942 1.17448 0.81402 0.78905 0.19972 0.84522 0.89080 0.77256 0.07912 0.08653 0.16538 1.17446 0.81402 0.77345 0.53293 0.87493 0.99040 0.70299 0.09639 0.17266 0.18159 1.17445 0.81427 0.78744 0.24628 0.87157 0.87983 0.77545 0.03765 0.25028 0.18769 0.48435 0.17487 0.48453 0.17117 0.50897 0.20429 0.48501 0.16792 0.48608 0.17149 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 N C C C C C C H H H H H -0.278514 -0.237317 -0.339537 -0.330250 -0.028542 -0.035505 -0.572039 0.141713 -0.001321 0.175580 0.183129 -0.313804 -0.024908 0.340774 0.344300 0.286739 0.347070 0.342431 0.00000 -2.12828376e-02 -2.13933253e-01 2.07893156e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0541 -0.5438 0.0001 0.5464 -42.8860 -95.1446 -74.9085 7.0325 0.0092 0.0080 28.0937 -24.1650 -3.9288 7.0325 0.0092 0.0080 19.4069 21.2280 -0.1300 16.6420 -52.0152 -0.2044 -3.1413 0.1721 -0.0152 -0.0303 -1033.1166 -1212.3576 -71.8370 21.1352 0.2628 32.3527 0.1271 0.0742 0.1217 -479.3359 -325.9941 -183.1570 0.1740 0.0068 -3.3395 0 -655.0487703 7.306E-9 2.675E-4 20.8869928,-17.9660523,-2.9209405,5.2284587,0.0068279,0.0059294 C01 [X(C6H5N5O2)] -0.0212828 -0.2139333 0.0000208 @ 0.000079994 -0.000216657 0.000305412 0.000013579 0.000238288 0.000519886 -0.000189715 -0.000054625 0.000246607 -0.000146881 -0.000022138 0.000291363 -0.000031024 0.000013090 0.000045249 -0.000087758 0.000066628 0.000034859 -0.000287345 0.000046302 0.000026272 -0.000077049 -0.000025524 0.000216528 0.000105710 0.000087944 0.000499880 0.000064053 0.000446642 -0.000784490 0.000129586 -0.000416126 -0.001285471 0.000091883 -0.000001949 0.000011450 0.000205336 -0.000119605 -0.000159213 0.000011921 0.000003248 0.000031756 0.000014403 -0.000018149 -0.000002348 -0.000005067 -0.000015455 -0.000005470 0.000070848 -0.000010673 0.000002992 0.000037526 -0.000001241 0.000004739 174.09649999999993 AuxInfo=1/0/N:12,8,9,10,11,13,7,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1,13.1/rA:18O1O1NNN2N2NC3C3C3C3C3C3HHHHH/rB:;;s3;;;;;s5s8;s1s3s8;s2s4s9;s6s8;s5s6s7;s3;s4;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000242576 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H5N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.09649999999993 0 1 AuxInfo=1/0/N:12,8,9,10,11,13,7,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1,13.1/rA:18O1O1NNN2N2NC3C3C3C3C3C3HHHHH/rB:;;s3;;;;;s5s8;s1s3s8;s2s4s9;s6s8;s5s6s7;s3;s4;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23574.inp" -scrdir="/scratch/" chk=000242576-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 000242576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 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| 0.001286 0.000268 0.008942 0.002240 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.216726e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 756.2875754090 140 332 140 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 0 174.09649999999993 AuxInfo=1/0/N:12,8,9,10,11,13,7,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1,13.1/rA:18O1O1NNN2N2NC3C3C3C3C3C3HHHHH/rB:;;s3;;;;;s5s8;s1s3s8;s2s4s9;s6s8;s5s6s7;s3;s4;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.524814 0.000000 2.314702 3.628874 0.000000 3.623256 2.307738 1.413107 0.000000 4.883974 2.882347 4.181564 3.658958 0.000000 4.293814 5.146081 4.845660 5.037351 2.467756 0.000000 6.377594 5.082141 6.288037 5.961761 2.337217 2.344972 0.000000 2.447699 3.729399 2.408003 2.782420 2.438996 2.437659 4.092629 0.000000 3.735245 2.473339 2.823740 2.426329 1.357921 2.799567 3.558289 1.425986 0.000000 1.270312 4.258422 1.395621 2.476604 3.801933 3.772689 5.570204 1.477981 2.554588 0.000000 4.267741 1.262304 2.499165 1.398302 2.444958 4.304667 4.782079 2.544880 1.505248 2.999286 0.000000 2.943691 4.895758 3.727985 4.205724 2.792404 1.350329 3.554761 1.424401 2.424838 2.516501 3.821132 0.000000 5.038111 4.253817 4.954135 4.745445 1.374839 1.390160 1.365965 2.726674 2.319419 4.204335 3.694839 2.319800 0.000000 2.542069 4.397953 1.022408 2.090272 5.202253 5.775917 7.302654 3.351920 3.844798 2.091546 3.383586 4.584760 5.961925 0.000000 4.399458 2.515336 2.085498 1.022861 4.503938 6.044567 6.836509 3.804105 3.366250 3.364624 2.080717 5.227932 5.675987 2.344829 0.000000 2.646744 5.865342 4.098941 4.866584 3.887302 2.095026 4.435185 2.183247 3.425774 2.727924 4.719581 1.094916 3.315087 4.793139 5.866567 0.000000 7.063511 4.879018 6.673722 6.137337 2.507422 3.272854 1.017636 4.674719 3.855526 6.137656 4.838285 4.375405 2.061987 7.696059 6.918658 5.329826 0.000000 6.780596 6.072313 6.988561 6.803120 3.263369 2.510441 1.017262 4.672105 4.377282 6.123247 5.694672 3.849753 2.063440 7.984399 7.717222 4.545881 1.777257 0.000000 C6H5N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:12,8,9,10,11,13,7,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1,13.1/rA:18O1O1NNN2N2NC3C3C3C3C3C3HHHHH/rB:;;s3;;;;;s5s8;s1s3s8;s2s4s9;s6s8;s5s6s7;s3;s4;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 1.2423685 0.7269929 0.4586228 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= 20791 LenC2= 3648 LenP2D= 13113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.19D-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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -654.730441529048 -653.712879728445 1.017561800603 -654.368202971175 -0.655323242730 -655.038471865342 -0.670268894167 -655.040040040508 -0.001568175166 -655.047455227430 -0.007415186923 -655.048581516110 -0.001126288680 -655.048846295423 -0.000264779313 -655.048857679325 -0.000011383902 -655.048859778739 -0.000002099414 -655.048768979510 0.000090799229 -655.048768891645 0.000000087865 -655.048769109926 -0.000000218280 -655.048769146454 -0.000000036528 -655.048769167909 -0.000000021455 -655.048769170644 -0.000000002735 -655.048769170813 -0.000000000169 -655.048769170844 -0.000000000031 -655.048769170841 0.000000000003 -655.048769171 19 6.522611913090e+02 -3.043977930737e+03 9.803803948482e+02 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=50120515. 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= 4.71D+02 1.56D+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= 1.80D+02 2.30D+00. 54 vectors produced by pass 2 Test12= 7.59D-15 1.75D-09 XBig12= 1.47D+00 1.45D-01. 54 vectors produced by pass 3 Test12= 7.59D-15 1.75D-09 XBig12= 1.83D-03 6.11D-03. 51 vectors produced by pass 4 Test12= 7.59D-15 1.75D-09 XBig12= 2.73D-07 7.98D-05. 14 vectors produced by pass 5 Test12= 7.59D-15 1.75D-09 XBig12= 2.44D-11 6.71D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.75D-09 XBig12= 4.00D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 283 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.116 -9.059 126.154 0.000 0.013 42.420 335.574 -51.581 321.420 0.013 0.012 63.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT607.700S 2018-01-17T01:13:46.000+01:00 -18.75372 -18.75086 -14.09796 -14.09592 -14.04210 -14.02833 -14.02571 -10.03178 -10.02988 -10.02955 -9.98958 -9.97311 -9.94942 -0.99759 -0.96372 -0.94707 -0.93098 -0.85714 -0.84478 -0.79297 -0.75522 -0.66475 -0.64293 -0.60004 -0.56507 -0.55970 -0.52548 -0.50936 -0.48254 -0.45840 -0.44194 -0.42489 -0.40849 -0.40362 -0.37508 -0.37314 -0.36326 -0.33160 -0.30498 -0.28684 -0.28218 -0.23033 -0.22762 -0.22740 -0.21869 -0.20693 -0.11475 -0.09188 -0.02098 -0.00416 0.02038 0.02782 0.05363 0.09389 0.09699 0.10186 0.11063 0.13449 0.14223 0.16455 0.16872 0.19948 0.21672 0.22441 0.23256 0.23570 0.25041 0.27098 0.27264 0.28264 0.29309 0.31312 0.31704 0.33205 0.34129 0.35619 0.37234 0.38383 0.39405 0.40361 0.40788 0.41616 0.42541 0.44562 0.44663 0.46154 0.48772 0.49885 0.51580 0.52350 0.54949 0.56518 0.59498 0.60835 0.61980 0.63511 0.66180 0.67731 0.67784 0.72641 0.75452 0.76314 0.77729 0.77816 0.81566 0.81665 0.82633 0.83454 0.85802 0.88300 0.91649 0.95988 0.97012 0.99906 1.01154 1.02984 1.07459 1.13991 1.21656 1.23000 1.27397 1.32428 1.41744 1.43949 1.47392 1.65612 1.73075 22.26474 22.41845 22.51497 22.53710 22.59020 22.69028 31.37630 31.42818 31.44981 31.50383 31.52620 41.53263 41.56931 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 N C C C C C C H H H H H -0.278516 -0.237320 -0.339539 -0.330250 -0.028539 -0.035506 -0.572035 0.141719 -0.001326 0.175586 0.183131 -0.313803 -0.024911 0.340773 0.344300 0.286738 0.347069 0.342431 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N N C C C C C C -0.278516 -0.237320 0.001234 0.014050 -0.028539 -0.035506 0.117464 0.141719 -0.001326 0.175586 0.183131 -0.027065 -0.024911 0.00000 2.25709804e-02 2.13794484e-01 2.08417081e-05 1.59115843e+02 -9.05919183e+00 1.26154443e+02 1.96493169e-04 1.28685300e-02 4.24204615e+01 -0.0008 -0.0008 -0.0001 6.0967 11.3637 12.5545 74.3663 99.6791 151.6992 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 74.3595 99.6764 151.6986 210.8231 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