Gaussian 09 GINC-KIMIK2034 CBGUSER 000219739 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 154.0605 0 1 AuxInfo=1/0/N:10,9,8,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,9.1,10.1,11.1/rA:14OO1O1O1NN2NC3C3C3C3HHH/rB:;;;;s5;s3s4;s5;s7s8;s6s9;s1s2s8;s5;s10;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12069.inp" -scrdir="/scratch/" chk=000219739.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 000219739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 14 14 14 12 12 12 12 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 4 5 5 5 6 7 8 8 9 10 11 14 11 7 7 6 8 12 10 9 9 11 10 13 1.384 0.9986 1.1985 1.2186 1.2145 1.3533 1.3922 1.0181 1.3626 1.4607 1.4095 1.4757 1.4333 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 8 5 3 3 4 5 5 9 7 7 8 6 6 9 1 1 2 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 8 12 12 10 4 9 9 9 11 11 8 10 10 9 13 13 2 8 8 112.4883 112.0153 121.7462 126.2279 106.9216 125.9027 116.274 117.8027 105.619 122.7604 131.5834 129.4236 124.4529 106.0987 109.3388 123.6149 127.0461 121.0927 107.6604 131.187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 12 6 6 12 12 5 5 3 3 4 4 5 5 11 11 5 5 9 9 7 7 8 8 1 1 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 6 6 8 8 8 8 10 10 9 9 9 9 9 9 9 9 11 11 11 11 10 10 10 10 2 8 10 10 9 11 9 11 9 13 8 10 8 10 7 10 7 10 1 2 1 2 6 13 6 13 -3.2762 179.2402 0.1328 -178.7585 -0.5994 177.4174 178.2318 -3.7514 0.3904 -179.4925 -156.0248 26.0431 25.528 -152.404 -177.4321 0.7932 4.7977 -176.977 24.3166 -152.8197 -158.2371 24.6265 177.5854 -2.5367 -0.7521 179.1258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 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= 2628 NPrTT= 14101 LenC2= 2483 LenP2D= 9160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.83D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00813 0.01447 0.01517 0.01809 0.01818 0.01854 0.03766 0.04538 0.06109 0.09780 0.15253 0.15868 0.16002 0.22041 0.24023 0.24168 0.24604 0.24963 0.25358 0.26341 0.31564 0.33080 0.35448 0.36044 0.39219 0.43007 0.44646 0.45542 0.46045 0.48006 0.51237 0.53218 0.74053 0.95397 1.04294 RFO step: Lambda=-3.86035008D-07. 1 2 3 0.00143244 0.00000180 0.00000000 0.00000177 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 2.67628 1.87758 2.34812 2.44838 2.43252 2.60885 2.61303 1.92963 2.58242 2.74670 2.67933 2.79248 2.69287 2.05332 1.91298 1.99345 2.10380 2.18594 1.81473 2.18057 2.02879 2.07351 1.81945 2.10172 2.35969 2.25750 2.16496 1.85980 1.93732 2.11342 2.23239 2.14810 1.88732 2.24733 -0.00168 -3.11405 -0.00505 3.13419 0.00127 3.08015 -3.13784 -0.05896 0.00682 3.13788 -2.85135 0.34298 0.31591 -2.77294 -3.09306 0.00295 0.12531 -3.06187 0.19654 -2.91365 -3.03137 0.14162 3.09272 -0.03744 -0.00633 -3.13649 0.00003 0.00004 0.00010 0.00008 0.00015 0.00011 0.00001 0.00000 0.00013 -0.00002 0.00005 -0.00008 -0.00008 0.00000 -0.00006 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00006 0.00006 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00005 -0.00004 0.00003 0.00001 0.00000 0.00002 0.00011 0.00005 -0.00009 -0.00006 -0.00003 0.00000 -0.00009 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00009 -0.00004 -0.00004 -0.00009 -0.00010 -0.00008 -0.00002 0.00000 -0.00009 0.00009 0.00011 0.00017 0.00014 0.00001 0.00022 -0.00008 0.00006 0.00001 0.00015 -0.00023 0.00015 0.00009 0.00006 0.00002 -0.00008 0.00007 0.00000 -0.00008 -0.00005 0.00013 -0.00006 0.00003 -0.00011 0.00006 -0.00066 -0.00024 0.00128 0.00042 -0.00084 -0.00088 0.00006 0.00001 -0.00119 -0.00058 0.00111 0.00136 0.00087 0.00113 0.00027 0.00006 0.00032 0.00010 0.00002 0.00047 -0.00003 0.00042 0.00053 -0.00012 0.00073 0.00008 0.00046 0.00008 0.00005 0.00021 0.00016 0.00011 0.00009 0.00002 0.00022 0.00009 -0.00009 -0.00029 -0.00031 -0.00002 -0.00061 0.00021 -0.00006 -0.00015 -0.00030 0.00041 -0.00036 -0.00006 -0.00019 -0.00036 0.00065 0.00011 -0.00025 0.00017 0.00012 -0.00023 0.00012 -0.00016 0.00003 0.00014 0.00123 0.00103 0.00141 0.00098 -0.00137 0.00005 -0.00091 0.00051 -0.00086 -0.00030 -0.00361 -0.00441 -0.00338 -0.00418 0.00006 0.00073 -0.00161 -0.00093 -0.00184 -0.00205 0.00005 -0.00016 0.00073 0.00011 0.00008 -0.00053 0.00037 0.00005 0.00001 0.00012 0.00006 0.00003 0.00007 0.00002 0.00013 0.00018 0.00001 -0.00012 -0.00017 -0.00002 -0.00039 0.00013 0.00000 -0.00013 -0.00015 0.00018 -0.00021 0.00003 -0.00013 -0.00034 0.00057 0.00018 -0.00025 0.00009 0.00007 -0.00011 0.00005 -0.00014 -0.00008 0.00020 0.00057 0.00079 0.00269 0.00140 -0.00221 -0.00084 -0.00085 0.00052 -0.00205 -0.00088 -0.00250 -0.00305 -0.00251 -0.00305 0.00033 0.00079 -0.00129 -0.00083 -0.00182 -0.00158 0.00002 0.00026 0.00126 -0.00001 0.00082 -0.00045 2.67665 1.87762 2.34814 2.44850 2.43258 2.60888 2.61311 1.92965 2.58254 2.74688 2.67934 2.79236 2.69270 2.05330 1.91259 1.99358 2.10380 2.18580 1.81459 2.18075 2.02858 2.07355 1.81932 2.10138 2.36026 2.25768 2.16470 1.85989 1.93739 2.11331 2.23244 2.14796 1.88725 2.24753 -0.00111 -3.11326 -0.00236 3.13559 -0.00094 3.07931 -3.13869 -0.05844 0.00477 3.13700 -2.85386 0.33993 0.31341 -2.77599 -3.09273 0.00374 0.12401 -3.06270 0.19471 -2.91523 -3.03135 0.14189 3.09398 -0.03745 -0.00552 -3.13694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000051 0.006003 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.686500e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 4 5 5 5 6 7 8 8 9 10 11 14 11 7 7 6 8 12 10 9 9 11 10 13 1.4162 0.9936 1.2426 1.2956 1.2872 1.3805 1.3828 1.0211 1.3666 1.4535 1.4178 1.4777 1.425 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 6 6 8 5 3 3 4 5 5 9 7 7 8 6 6 9 1 1 2 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 8 12 12 10 4 9 9 9 11 11 8 10 10 9 13 13 2 8 8 109.6055 114.2161 120.5389 125.2449 103.9765 124.9373 116.241 118.8036 104.2467 120.4195 135.2001 129.345 124.0429 106.5588 111.0004 121.0899 127.9064 123.077 108.1356 128.7624 -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 = -0.0001|-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 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 14 14 8 12 6 6 12 12 5 5 3 3 4 4 5 5 11 11 5 5 9 9 7 7 8 1 1 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 11 11 6 6 8 8 8 8 10 10 9 9 9 9 9 9 9 9 11 11 11 11 10 10 10 2 8 10 10 9 11 9 11 9 13 8 10 8 10 7 10 7 10 1 2 1 2 6 13 6 -0.0963 -178.422 -0.2895 179.576 0.0729 176.4796 -179.7852 -3.3784 0.391 179.7874 -163.3706 19.6512 18.1004 -158.8778 -177.2193 0.1688 7.1796 -175.4323 11.2607 -166.94 -173.6848 8.1145 177.1996 -2.1453 -0.3628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 0 154.0605 AuxInfo=1/0/N:10,9,8,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,9.1,10.1,11.1/rA:14OO1O1O1NN2NC3C3C3C3HHH/rB:;;;;s5;s3s4;s5;s7s8;s6s9;s1s2s8;s5;s10;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.250578 0.000000 5.699963 4.529485 0.000000 4.399869 3.017373 2.166953 0.000000 2.704203 3.629407 4.467051 4.237360 0.000000 4.032340 4.688754 4.162750 4.539422 1.353346 0.000000 4.558312 3.446181 1.218554 1.214527 3.667156 3.680636 0.000000 2.309231 2.437910 3.596635 2.961150 1.392152 2.276430 2.595248 0.000000 3.667228 3.230944 2.279112 2.294268 2.231910 2.281313 1.460700 1.409506 0.000000 4.481767 4.519112 2.858599 3.585494 2.182143 1.362612 2.560590 2.271845 1.433252 0.000000 1.384035 1.198472 4.448301 3.169902 2.517786 3.674835 3.317977 1.475719 2.631640 3.730206 0.000000 2.511118 3.975612 5.470689 5.088994 1.018144 2.078016 4.627998 2.156404 3.221620 3.151211 2.824561 0.000000 5.558616 5.462335 2.791400 4.063180 3.223002 2.161076 2.933138 3.326759 2.259315 1.084828 4.760089 4.148396 0.000000 0.998646 2.387829 6.413694 4.910482 3.692652 5.026709 5.248016 3.213089 4.522911 5.438927 1.992533 3.429911 6.510301 0.000000 1.5720578 1.0786523 0.6634703 -14.12646 -14.07434 -10.07724 -10.00809 -9.99249 -9.97271 -1.18952 -1.06973 -1.02571 -1.01934 -0.98280 -0.80817 -0.80234 -0.70616 -0.64833 -0.60946 -0.55053 -0.54365 -0.51784 -0.49798 -0.47721 -0.45704 -0.45434 -0.44000 -0.42500 -0.41912 -0.37661 -0.31217 -0.29350 -0.29123 -0.28713 -0.27851 -0.26858 -0.26523 -0.24980 -0.13720 -0.09911 -0.04297 0.00133 0.01728 0.03535 0.07064 0.10963 0.11491 0.13313 0.13890 0.16242 0.18540 0.21294 0.22666 0.24149 0.25571 0.27198 0.27911 0.28871 0.31702 0.33874 0.35213 0.36254 0.36602 0.37298 0.39976 0.42300 0.44490 0.48364 0.50300 0.51908 0.52546 0.53558 0.53666 0.54571 0.58020 0.59210 0.60283 0.63579 0.64685 0.67305 0.68764 0.70831 0.72676 0.76238 0.78909 0.80085 0.81039 0.82585 0.85034 0.87097 0.91906 0.94600 1.03415 1.06102 1.10206 1.14716 1.25857 1.34271 1.43231 1.52894 1.56807 1.67265 1.77648 22.22498 22.49036 22.54025 22.64939 31.30612 31.35628 31.46411 41.41982 41.45715 41.50913 41.57416 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 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 -18.83770 -18.80975 -18.80916 -18.79957 -14.24129 -14.12646 -14.07434 -10.07724 -10.00809 -9.99249 -9.97271 -1.18952 -1.06973 -1.02571 -1.01934 -0.98280 -0.80817 -0.80234 -0.70616 -0.64833 -0.60946 -0.55053 -0.54365 -0.51784 -0.49798 -0.47721 -0.45704 -0.45434 -0.44000 -0.42500 -0.41912 -0.37661 -0.31217 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AuxInfo=1/0/N:10,9,8,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,9.1,10.1,11.1/rA:14OO1O1O1NN2NC3C3C3C3HHH/rB:;;;;s5;s3s4;s5;s7s8;s6s9;s1s2s8;s5;s10;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.338916 0.000000 5.899907 4.694740 0.000000 4.609318 2.931392 2.290375 0.000000 2.634913 3.653529 4.498638 4.270240 0.000000 4.013024 4.763344 4.184616 4.634444 1.380544 0.000000 4.697638 3.473374 1.295625 1.287235 3.639993 3.686722 0.000000 2.343539 2.454966 3.681256 2.993275 1.382757 2.320334 2.595379 0.000000 3.746422 3.264851 2.335930 2.360621 2.210714 2.300840 1.453493 1.417841 0.000000 4.496449 4.554611 2.852306 3.660124 2.164415 1.366556 2.542102 2.278716 1.425003 0.000000 1.416228 1.242573 4.619826 3.241643 2.482910 3.699585 3.391604 1.477716 2.677174 3.746555 0.000000 2.350577 3.988017 5.508529 5.118179 1.021117 2.093127 4.604778 2.141097 3.203560 3.136071 2.756305 0.000000 5.582114 5.509376 2.751503 4.157498 3.204074 2.140470 2.927145 3.338480 2.261373 1.086568 4.788911 4.129937 0.000000 0.993570 2.430045 6.603821 5.087130 3.623142 5.001591 5.367860 3.218403 4.577769 5.438050 1.984232 3.289749 6.520412 0.000000 1.5805000 1.0388385 0.6372729 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2628 NPrTT= 14101 LenC2= 2474 LenP2D= 9107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.83D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -618.221268685317 -618.069336502676 0.151932182642 -618.422183162296 -0.352846659620 -618.405137829952 0.017045332344 -618.482837424212 -0.077699594260 -618.525639490625 -0.042802066413 -618.529290616032 -0.003651125407 -618.530671184448 -0.001380568416 -618.530761438095 -0.000090253647 -618.530767638050 -0.000006199954 -618.530781036718 -0.000013398669 -618.530780152531 0.000000884187 -618.530781140422 -0.000000987891 -618.530781193811 -0.000000053389 -618.530781214626 -0.000000020815 -618.530781217767 -0.000000003140 -618.530781218097 -0.000000000331 -618.530781218130 -0.000000000033 -618.530781218134 -0.000000000004 -618.530781218 19 6.167849546077e+02 -2.660159390499e+03 8.201156649822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24037419. IVT= 60338 IEndB= 60338 NGot= 939524096 MDV= 916435468 LenX= 916435468 LenY= 916421571 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73721268e+00 -1.09982692e+00 -1.52856624e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 7 7 7 6 6 6 6 1 1 1 0.025173114 -0.015239624 -0.012451224 -0.018410704 0.068834295 0.027242304 -0.092557826 -0.017081598 0.034999659 0.037109985 0.085928745 -0.041412507 -0.004492053 0.024955039 -0.000725660 -0.014221882 -0.028465302 -0.000196220 0.049742444 -0.058364005 0.005238563 -0.000944627 0.006975010 -0.001251875 0.005681138 -0.019570317 0.004292845 0.009406899 0.012972920 0.000512952 0.007731464 -0.053714787 -0.018177311 0.001151218 -0.001187729 0.000052578 0.000448603 -0.004066415 -0.000443644 -0.005817772 -0.001976230 0.002319541 0.092557826 0.030489695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.551005932131 -618.551062934235 -0.000057002103 -618.551061766662 0.000001167572 -618.551063286150 -0.000001519487 -618.551063362110 -0.000000075960 -618.551063808055 -0.000000445945 -618.551063832010 -0.000000023955 -618.551063832283 -0.000000000273 -618.551063832332 -0.000000000049 -618.551063832321 0.000000000011 -618.551063832331 -0.000000000010 -618.551063832 11 6.160882058041e+02 -2.642838433825e+03 8.119894481357e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24036635. IVT= 60338 IEndB= 60338 NGot= 939524096 MDV= 916435468 LenX= 916435468 LenY= 916421571 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -18.847448 -18.812397 -18.810337 -18.805896 -14.228603 -14.127480 -14.082227 -10.084571 -10.016960 -10.002755 -9.977086 -1.122835 -1.054276 -1.021553 -0.976786 -0.966360 -0.816184 -0.801919 -0.705716 -0.652559 -0.608766 -0.548652 -0.546572 -0.491196 -0.488117 -0.476919 -0.453177 -0.451195 -0.440639 -0.422594 -0.416225 -0.383230 -0.314964 -0.298664 -0.291659 -0.283872 -0.277897 -0.270468 -0.264318 -0.244804 -0.154904 -0.114428 -0.048232 -0.001074 0.012856 0.032279 0.062870 0.084635 0.100986 0.111620 0.113873 0.148717 0.161734 0.206367 0.221530 0.226015 0.232803 0.238613 0.271493 0.273806 0.307531 0.342194 0.348885 0.359196 0.361246 0.365091 0.391234 0.407863 0.442147 0.481731 0.484194 0.511132 0.512975 0.518742 0.535353 0.538714 0.572198 0.588565 0.610147 0.635819 0.639127 0.660521 0.675147 0.708758 0.730951 0.753652 0.778082 0.803302 0.811948 0.819897 0.855029 0.915286 0.926686 0.942382 1.041186 1.058941 1.108454 1.157794 1.271979 1.363171 1.417927 1.530868 1.564347 1.665581 1.725779 22.210139 22.478414 22.537304 22.639325 31.317807 31.363069 31.447458 41.416717 41.436881 41.496839 41.537243 29.116447 29.116589 29.116973 29.116570 22.047038 22.044463 22.048800 15.957428 15.954248 15.953491 15.953806 2.492385 2.472062 1.966825 2.848828 2.818788 2.012954 1.937990 2.078275 1.934962 1.650251 2.085512 1.879311 2.325016 1.715407 1.846606 1.664293 2.073651 2.378357 1.780614 1.660873 2.345301 2.364652 2.097542 1.637319 1.738808 2.344901 2.418846 2.446747 2.601177 2.478649 2.396988 2.095475 1.703966 2.234438 2.101711 2.555434 3.091283 1.983181 2.453089 1.869472 1.948330 2.369672 2.234738 1.732707 2.147291 1.754703 2.225243 1.804834 1.669182 1.852258 1.598130 2.361344 1.629027 1.803287 1.958310 2.359225 2.182393 3.072340 2.083457 3.064585 2.488342 2.522339 2.275862 2.019373 2.161023 2.428583 2.627675 2.494634 2.425582 2.600054 2.518112 2.461558 2.496532 2.481943 2.446413 2.570891 2.477295 2.653616 2.924828 2.627482 2.798193 2.661628 2.761453 2.895906 2.935953 3.060948 2.784170 3.651521 3.837194 3.817230 4.933844 4.859948 5.179426 5.328581 57.416657 57.401128 57.397837 57.390214 80.068924 80.093917 80.045691 105.853649 105.851966 105.842257 105.839092 6.160882058041D+02 PT638S 2017-11-27T19:16:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C H H H -0.453774 -0.153878 -0.171903 -0.152116 -0.366408 0.007355 0.060410 0.210306 0.112530 -0.340089 0.171770 0.375422 0.300951 0.399425 0.00000 -14.12748 -14.08223 -10.08457 -10.01696 -10.00275 -9.97709 -1.12283 -1.05428 -1.02155 -0.97679 -0.96636 -0.81618 -0.80192 -0.70572 -0.65256 -0.60877 -0.54865 -0.54657 -0.49120 -0.48812 -0.47692 -0.45318 -0.45119 -0.44064 -0.42259 -0.41623 -0.38323 -0.31496 -0.29866 -0.29166 -0.28387 -0.27790 -0.27047 -0.26432 -0.24480 -0.15490 -0.11443 -0.04823 -0.00107 0.01286 0.03228 0.06287 0.08464 0.10099 0.11162 0.11387 0.14872 0.16173 0.20637 0.22153 0.22602 0.23280 0.23861 0.27149 0.27381 0.30753 0.34219 0.34888 0.35920 0.36125 0.36509 0.39123 0.40786 0.44215 0.48173 0.48419 0.51113 0.51298 0.51874 0.53535 0.53871 0.57220 0.58857 0.61015 0.63582 0.63913 0.66052 0.67515 0.70876 0.73095 0.75365 0.77808 0.80330 0.81195 0.81990 0.85503 0.91529 0.92669 0.94238 1.04119 1.05894 1.10845 1.15779 1.27198 1.36317 1.41793 1.53087 1.56435 1.66558 1.72578 22.21014 22.47841 22.53730 22.63933 31.31781 31.36307 31.44746 41.41672 41.43688 41.49684 41.53724 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 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 -18.84745 -18.81240 -18.81034 -18.80590 -14.22860 -14.12748 -14.08223 -10.08457 -10.01696 -10.00275 -9.97709 -1.12283 -1.05428 -1.02155 -0.97679 -0.96636 -0.81618 -0.80192 -0.70572 -0.65256 -0.60877 -0.54865 -0.54657 -0.49120 -0.48812 -0.47692 -0.45318 -0.45119 -0.44064 -0.42259 -0.41623 -0.38323 -0.31496 -0.29866 -0.29166 -0.28387 -0.27790 -0.27047 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13234 0.85943 0.94921 0.89392 0.99270 1.18551 1.27120 0.22869 0.42647 0.52116 1.13259 0.85906 0.98485 0.85819 1.30272 1.05215 1.00521 0.42927 0.19367 0.35029 1.13278 0.85880 0.99299 0.93397 0.91350 1.32829 1.03669 0.21103 0.43591 0.35688 1.13280 0.85876 0.99636 0.93311 1.29986 0.96079 1.01405 0.40572 0.22651 0.34015 1.15927 0.83098 0.84305 0.74743 1.00485 0.95612 1.10945 0.17779 0.14719 0.40913 1.16013 0.82997 0.92004 0.81674 0.83145 1.09138 0.87822 -0.04087 0.21838 0.28526 1.15963 0.83052 0.89318 0.63562 0.97081 0.97629 0.97332 0.11357 0.12829 0.27351 1.17430 0.81407 0.76286 0.35641 0.91936 0.82202 0.85601 -0.06591 -0.07630 0.20017 1.17429 0.81404 0.76377 0.36658 0.86723 0.85907 0.88263 -0.06798 -0.05499 0.22697 1.17439 0.81416 0.77385 0.51110 0.94261 0.86726 0.78982 0.12577 0.12539 0.20846 1.17458 0.81402 0.80457 0.19191 0.82370 0.88111 0.75534 0.11584 0.10876 0.16521 0.47816 0.13897 0.50425 0.19052 0.46758 0.12980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C H H H -0.460641 -0.167992 -0.200862 -0.168111 -0.385253 0.009306 0.045253 0.237017 0.168404 -0.332802 0.164964 0.382876 0.305225 0.402617 0.00000 1.87317115e+00 -1.22039216e+00 -7.34002093e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7611 -3.1019 -0.1866 5.6855 -54.2431 -72.8559 -61.4633 4.5492 0.7194 -0.0406 8.6110 -10.0018 1.3908 4.5492 0.7194 -0.0406 75.7938 -2.8857 3.3584 5.9677 -8.0375 -4.1815 -0.5376 3.4027 1.4198 -2.9195 -977.4226 -897.8056 -68.7929 93.5357 22.8833 -15.0808 4.9801 14.0229 3.9959 -281.9532 -198.3977 -143.2853 -5.0168 -4.5519 -1.4749 0 -618.5510638 3.134E-9 9.628E-5 6.4020564,-7.4360879,1.0340315,3.3822164,0.5348329,-0.0301726 C01 [X(C4H3N3O4)] 1.8731711 -1.2203922 -0.0734002 @ 0.000026419 -0.000054783 -0.000017933 0.000009820 0.000098398 0.000027258 -0.000077896 -0.000030705 0.000015601 0.000063445 0.000123997 -0.000047881 0.000137476 0.000086045 -0.000195648 0.000020834 -0.000144310 0.000248663 0.000016735 -0.000119888 0.000034861 0.000026365 0.000121963 0.000181461 -0.000026546 -0.000111016 -0.000034803 -0.000148526 0.000205114 -0.000110582 -0.000063715 -0.000171883 -0.000056673 -0.000001042 -0.000015717 -0.000046263 0.000011670 -0.000033461 -0.000016045 0.000004961 0.000046245 0.000017984 154.0605 AuxInfo=1/0/N:10,9,8,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,9.1,10.1,11.1/rA:14OO1O1O1NN2NC3C3C3C3HHH/rB:;;;;s5;s3s4;s5;s7s8;s6s9;s1s2s8;s5;s10;s1;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000219739 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H3N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.0605 0 1 AuxInfo=1/0/N:10,9,8,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,9.1,10.1,11.1/rA:14OO1O1O1NN2NC3C3C3C3HHH/rB:;;;;s5;s3s4;s5;s7s8;s6s9;s1s2s8;s5;s10;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29404.inp" -scrdir="/scratch/" chk=000219739-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 000219739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 14 14 14 12 12 12 12 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 (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| 0.000250 0.000098 0.009764 0.002407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.620459e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 596.2097084233 116 276 116 40 40 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:10,9,8,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,9.1,10.1,11.1/rA:14OO1O1O1NN2NC3C3C3C3HHH/rB:;;;;s5;s3s4;s5;s7s8;s6s9;s1s2s8;s5;s10;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.338917 0.000000 5.899907 4.694739 0.000000 4.609318 2.931392 2.290374 0.000000 2.634913 3.653529 4.498638 4.270240 0.000000 4.013025 4.763345 4.184616 4.634444 1.380545 0.000000 4.697639 3.473374 1.295624 1.287235 3.639993 3.686723 0.000000 2.343540 2.454966 3.681255 2.993274 1.382757 2.320334 2.595379 0.000000 3.746422 3.264851 2.335930 2.360621 2.210713 2.300840 1.453493 1.417841 0.000000 4.496450 4.554612 2.852306 3.660123 2.164415 1.366556 2.542102 2.278716 1.425003 0.000000 1.416228 1.242574 4.619826 3.241643 2.482909 3.699585 3.391604 1.477716 2.677174 3.746555 0.000000 2.350577 3.988017 5.508529 5.118179 1.021117 2.093128 4.604779 2.141098 3.203559 3.136072 2.756304 0.000000 5.582114 5.509375 2.751503 4.157498 3.204073 2.140469 2.927145 3.338480 2.261373 1.086567 4.788911 4.129937 0.000000 0.993569 2.430046 6.603821 5.087130 3.623142 5.001592 5.367860 3.218403 4.577768 5.438050 1.984232 3.289748 6.520412 0.000000 C4H3N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:10,9,8,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,9.1,10.1,11.1/rA:14OO1O1O1NN2NC3C3C3C3HHH/rB:;;;;s5;s3s4;s5;s7s8;s6s9;s1s2s8;s5;s10;s1;/rC:;;;;;;;;;;;;;; 1.5805000 1.0388385 0.6372729 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= 2628 NPrTT= 14101 LenC2= 2474 LenP2D= 9107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.83D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -618.212687357811 -618.299983982081 -0.087296624270 -618.381317988740 -0.081334006659 -616.973447623066 1.407870365675 -618.389458556434 -1.416010933369 -618.486780813000 -0.097322256566 -618.469927901606 0.016852911395 -618.481209064951 -0.011281163345 -618.550293578193 -0.069084513242 -618.550813814995 -0.000520236803 -618.550955961619 -0.000142146624 -618.550993546008 -0.000037584388 -618.550998371218 -0.000004825211 -618.551063811670 -0.000065440451 -618.551063249279 0.000000562391 -618.551063782532 -0.000000533254 -618.551063908560 -0.000000126028 -618.551063947163 -0.000000038603 -618.551063951938 -0.000000004775 -618.551063952510 -0.000000000572 -618.551063952535 -0.000000000025 -618.551063952550 -0.000000000015 -618.551063952552 -0.000000000002 -618.551063953 23 6.160881963715e+02 -2.642838414696e+03 8.119894459488e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24036823. IVT= 60526 IEndB= 60526 NGot= 939524096 MDV= 916435280 LenX= 916435280 LenY= 916421383 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= 6786 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24024464. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.76D-15 2.22D-09 XBig12= 3.09D+02 1.10D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.76D-15 2.22D-09 XBig12= 3.98D+02 6.24D+00. 42 vectors produced by pass 2 Test12= 6.76D-15 2.22D-09 XBig12= 1.20D+00 1.26D-01. 42 vectors produced by pass 3 Test12= 6.76D-15 2.22D-09 XBig12= 2.05D-03 4.77D-03. 40 vectors produced by pass 4 Test12= 6.76D-15 2.22D-09 XBig12= 8.78D-07 7.88D-05. 13 vectors produced by pass 5 Test12= 6.76D-15 2.22D-09 XBig12= 1.27D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 6.76D-15 2.22D-09 XBig12= 2.12D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 224 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.061 -5.263 96.838 3.413 -0.834 33.752 236.691 -27.992 256.241 24.087 -10.859 57.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335.100S 2017-11-27T19:17:41.000+01:00 -18.84745 -18.81240 -18.81034 -18.80590 -14.22860 -14.12748 -14.08223 -10.08457 -10.01696 -10.00275 -9.97708 -1.12284 -1.05428 -1.02155 -0.97679 -0.96636 -0.81618 -0.80192 -0.70572 -0.65256 -0.60876 -0.54865 -0.54657 -0.49120 -0.48812 -0.47692 -0.45318 -0.45119 -0.44064 -0.42259 -0.41623 -0.38323 -0.31496 -0.29866 -0.29166 -0.28387 -0.27790 -0.27047 -0.26432 -0.24480 -0.15490 -0.11443 -0.04823 -0.00107 0.01286 0.03228 0.06287 0.08464 0.10099 0.11162 0.11387 0.14872 0.16173 0.20636 0.22153 0.22601 0.23281 0.23861 0.27149 0.27381 0.30753 0.34219 0.34888 0.35920 0.36124 0.36508 0.39123 0.40786 0.44215 0.48174 0.48420 0.51113 0.51298 0.51874 0.53536 0.53872 0.57220 0.58857 0.61015 0.63582 0.63913 0.66053 0.67514 0.70877 0.73095 0.75365 0.77808 0.80330 0.81195 0.81990 0.85503 0.91529 0.92669 0.94239 1.04118 1.05893 1.10845 1.15779 1.27198 1.36317 1.41793 1.53087 1.56435 1.66558 1.72577 22.21014 22.47842 22.53731 22.63933 31.31781 31.36307 31.44746 41.41672 41.43688 41.49684 41.53724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C H H H -0.460634 -0.167993 -0.200866 -0.168103 -0.385255 0.009305 0.045251 0.237025 0.168387 -0.332797 0.164959 0.382878 0.305222 0.402620 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N N N C C C C -0.058014 -0.167993 -0.200866 -0.168103 -0.002377 0.009305 0.045251 0.237025 0.168387 -0.027575 0.164959 0.00000 1.89715328e+00 1.18434141e+00 4.07390035e-02 1.05061079e+02 -5.26269185e+00 9.68376085e+01 3.41308181e+00 -8.34028614e-01 3.37518044e+01 -4.7434 -2.3986 -0.0003 0.0000 0.0004 6.1677 41.7740 54.1516 150.9377 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 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 41.7632 54.1468 150.9376 178.2363 205.7128 235.7312 368.2753 370.7717 475.1886 546.1862 569.9589 606.4062 633.8680 660.7794 699.0528 740.6995 750.2010 763.5609 874.7177 910.3221 970.2890 1068.4970 1109.2611 1178.0538 1204.2494 1245.7242 1296.9771 1328.8247 1370.3881 1399.2376 1425.1100 1545.7875 1685.2005 3259.8687 3550.8097 3586.7640 15.2119 11.2923 11.8998 4.7964 9.7752 7.7138 8.8252 11.4774 9.0110 1.5766 6.3218 3.3054 4.8139 5.2271 7.6820 1.8406 12.8033 2.1993 1.3831 5.3665 5.5404 3.1842 3.5410 1.8705 2.9713 3.5720 3.5193 5.5616 11.8059 2.2390 5.6400 5.7836 9.8739 1.0995 1.0649 1.0831 0.0156 0.0195 0.1597 0.0898 0.2437 0.2526 0.7052 0.9296 1.1988 0.2771 1.2100 0.7162 1.1396 1.3447 2.2118 0.5950 4.2455 0.7555 0.6235 2.6202 3.0732 2.1419 2.5671 1.5295 2.5388 3.2660 3.4879 5.7860 13.0628 2.5828 6.7488 8.1424 16.5212 6.8841 7.9109 8.2095 0.1213 0.1829 0.1802 0.5335 0.9485 1.5587 6.6337 0.0340 5.3860 102.4004 19.1373 40.6166 29.9529 24.5095 12.8196 76.8293 29.5179 53.1476 30.7386 28.2867 309.7235 16.1912 58.1591 9.0782 123.3092 54.8840 80.8198 17.5128 165.0775 46.2888 39.2537 2.9054 254.5006 5.8278 71.7368 146.8992 8 8 8 8 7 7 7 6 6 6 6 1 1 1 0.03 0.13 -0.05 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