Gaussian 09 GINC-KIMIK2032 CBGUSER 000134172 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0583 0 1 AuxInfo=1/0/N:7,6,8,5,4,2,3,1/CRV:2.3,3.3,5.2,8.1/rA:14O1NNN2NC3CC3HHHHHH/rB:;s2;;;s2s4;s5s6;s1s3s4;s7;s7;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24804.inp" -scrdir="/scratch/" chk=000134172.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000134172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 14 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 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 (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 2 2 2 3 3 4 4 5 5 5 6 7 7 8 3 6 11 8 12 6 8 7 13 14 7 9 10 1.2247 1.3559 1.363 1.0102 1.3867 1.011 1.3119 1.3937 1.4517 1.0197 1.0192 1.4899 1.0939 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 8 6 7 7 13 2 2 4 5 5 5 6 6 9 1 1 3 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 6 11 11 8 12 12 8 13 14 14 4 7 7 6 9 10 9 10 10 3 4 4 105.1859 123.87 130.9108 107.664 121.6784 130.6568 104.0761 109.8068 109.3353 105.9405 114.2853 122.5442 123.1527 106.9448 110.7787 110.3714 110.0251 109.6593 109.0412 125.4955 125.7172 108.7872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 11 3 3 11 11 2 2 12 12 8 8 6 6 13 13 13 14 14 14 2 2 2 4 4 4 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 6 6 6 6 8 8 8 8 6 6 8 8 7 7 7 7 7 7 7 7 7 7 7 7 8 12 8 12 4 7 4 7 1 4 1 4 2 7 1 3 6 9 10 6 9 10 5 9 10 5 9 10 0.0287 179.7395 178.1301 -2.1592 0.2315 178.7418 -177.6824 0.8279 179.8377 -0.2567 0.1622 -179.9322 -0.381 -178.8811 -179.7146 0.38 -64.8636 55.036 175.9079 179.3047 -60.7958 60.0762 -88.3779 151.2398 31.3099 90.0002 -30.3821 -150.3121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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= 1830 NPrTT= 9502 LenC2= 1776 LenP2D= 6770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 2.46D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.01217 0.01253 0.01690 0.01798 0.02131 0.02392 0.02761 0.05192 0.05614 0.06600 0.10074 0.12175 0.13025 0.14513 0.15628 0.16719 0.21113 0.23468 0.23884 0.24957 0.29708 0.31918 0.34272 0.34496 0.35869 0.41079 0.42777 0.44465 0.45777 0.46043 0.48388 0.52335 0.56605 0.62881 0.92939 RFO step: Lambda=-3.60817449D-06. 1 2 3 0.00217592 0.00000511 0.00000000 0.00005833 0.00005821 0.00005821 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 A21 A22 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 2.36677 2.66470 2.61513 1.93764 2.73228 1.92929 2.52721 2.72252 2.80372 1.93511 1.93118 2.85358 2.09200 2.08932 1.83878 2.16013 2.12285 1.87944 2.09279 2.15673 1.85795 1.98940 1.99605 1.95229 1.98527 2.07140 2.22649 1.91972 1.99711 1.90219 1.88512 1.89479 1.86188 2.17075 2.26270 1.84973 0.15523 2.74768 2.71925 -0.97149 -0.12038 3.01448 -2.69973 0.43512 3.00743 -0.13845 0.43988 -2.70600 0.03329 -3.10085 -3.08026 0.06593 -1.58070 0.54466 2.62710 2.42565 -1.73217 0.35027 -0.41962 -2.61035 1.66029 2.71420 0.52347 -1.48908 0.00017 0.00013 0.00057 0.00020 0.00044 0.00006 -0.00021 -0.00054 -0.00039 0.00024 0.00029 0.00018 0.00008 0.00005 -0.00014 0.00028 -0.00011 -0.00012 -0.00005 0.00017 0.00023 0.00005 0.00022 -0.00018 -0.00005 -0.00022 0.00027 0.00009 -0.00002 0.00010 0.00000 -0.00014 -0.00005 -0.00008 0.00000 0.00008 -0.00004 0.00003 -0.00006 0.00000 0.00000 0.00004 -0.00013 -0.00009 -0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00003 -0.00001 -0.00005 0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00005 -0.00009 0.00004 -0.00001 -0.00005 0.00008 0.00012 0.00061 0.00071 0.00015 0.00195 0.00025 -0.00040 -0.00166 -0.00238 0.00038 0.00000 0.00004 0.00027 0.00032 0.00009 0.00154 -0.00004 -0.00120 -0.00122 0.00008 0.00027 0.00165 0.00217 -0.00093 0.00004 -0.00100 0.00096 0.00055 0.00064 0.00190 -0.00012 -0.00203 -0.00117 -0.00088 0.00025 0.00062 0.00078 -0.00183 0.00326 0.00066 -0.00098 0.00041 -0.00409 -0.00270 -0.00069 -0.00053 0.00236 0.00252 0.00057 -0.00098 0.00019 0.00004 -0.00051 0.00019 0.00048 -0.00287 -0.00216 -0.00188 -0.00169 -0.00277 -0.00027 -0.00008 -0.00116 0.00134 0.00009 0.00010 0.00054 0.00030 0.00039 0.00003 -0.00017 -0.00079 -0.00027 0.00007 0.00051 0.00089 0.00006 -0.00003 0.00001 0.00133 -0.00107 0.00014 -0.00030 0.00019 0.00074 -0.00056 0.00008 -0.00038 -0.00041 -0.00037 0.00078 0.00067 -0.00008 -0.00051 0.00019 0.00022 -0.00050 0.00005 0.00017 -0.00022 -0.00160 -0.00146 -0.00163 -0.00149 0.00159 0.00140 0.00064 0.00045 0.00002 0.00114 0.00007 0.00118 -0.00088 -0.00066 0.00099 -0.00020 -0.00223 -0.00153 -0.00259 -0.00122 -0.00052 -0.00157 0.00272 0.00224 0.00262 0.00249 0.00201 0.00239 0.00021 0.00068 0.00127 0.00045 0.00230 0.00028 -0.00053 -0.00244 -0.00265 0.00045 0.00052 0.00093 0.00033 0.00029 0.00004 0.00293 -0.00109 -0.00095 -0.00119 0.00048 0.00103 0.00109 0.00226 -0.00131 -0.00035 -0.00137 0.00173 0.00122 0.00056 0.00140 0.00006 -0.00181 -0.00168 -0.00080 0.00045 0.00035 -0.00080 -0.00325 0.00165 -0.00080 0.00061 0.00181 -0.00341 -0.00221 -0.00072 0.00057 0.00253 0.00382 -0.00031 -0.00162 0.00122 -0.00015 -0.00275 -0.00133 -0.00211 -0.00409 -0.00268 -0.00346 0.00103 -0.00053 0.00235 0.00241 0.00085 0.00373 2.36698 2.66538 2.61640 1.93809 2.73458 1.92957 2.52668 2.72008 2.80107 1.93556 1.93170 2.85451 2.09234 2.08961 1.83882 2.16306 2.12176 1.87848 2.09160 2.15721 1.85899 1.99049 1.99830 1.95098 1.98492 2.07002 2.22823 1.92094 1.99768 1.90358 1.88519 1.89298 1.86020 2.16994 2.26315 1.85008 0.15444 2.74443 2.72090 -0.97229 -0.11977 3.01628 -2.70315 0.43291 3.00672 -0.13787 0.44241 -2.70218 0.03298 -3.10247 -3.07903 0.06578 -1.58345 0.54333 2.62499 2.42156 -1.73485 0.34682 -0.41859 -2.61087 1.66264 2.71660 0.52432 -1.48535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000574 0.000169 0.007540 0.002175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.055060e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 3 3 4 4 5 5 5 6 7 7 8 3 6 11 8 12 6 8 7 13 14 7 9 10 1.2524 1.4101 1.3839 1.0254 1.4459 1.0209 1.3373 1.4407 1.4837 1.024 1.0219 1.5101 1.107 1.1056 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 3 3 6 2 2 8 6 7 7 13 2 2 4 5 5 5 6 6 9 1 1 3 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 6 11 11 8 12 12 8 13 14 14 4 7 7 6 9 10 9 10 10 3 4 4 105.3541 123.7661 121.6305 107.6838 119.9083 123.5714 106.4528 113.9841 114.365 111.8581 113.7476 118.6824 127.5686 109.9919 114.4261 108.9873 108.0096 108.5637 106.6779 124.3746 129.6431 105.9818 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 6 11 11 3 3 11 11 2 2 12 12 8 8 6 6 13 13 13 14 14 14 2 2 2 4 4 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 3 3 3 3 6 6 6 6 8 8 8 8 6 6 8 8 7 7 7 7 7 7 7 7 7 7 7 8 12 8 12 4 7 4 7 1 4 1 4 2 7 1 3 6 9 10 6 9 10 5 9 10 5 9 8.8943 157.4302 155.8017 -55.6624 -6.8973 172.7168 -154.6833 24.9307 172.3133 -7.9324 25.2035 -155.0422 1.9074 -177.6655 -176.4858 3.7775 -90.5676 31.2068 150.5218 138.9797 -99.2459 20.0691 -24.0423 -149.562 95.1277 155.512 29.9923 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0583 AuxInfo=1/0/N:7,6,8,5,4,2,3,1/CRV:2.3,3.3,5.2,8.1/rA:14O1NNN2NC3CC3HHHHHH/rB:;s2;;;s2s4;s5s6;s1s3s4;s7;s7;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 3.396510 0.000000 2.322714 1.355939 0.000000 2.331304 2.247179 2.260574 0.000000 5.305512 3.187573 4.227292 3.170829 0.000000 3.321512 1.362987 2.159755 1.311946 2.363877 0.000000 4.721889 2.502488 3.595124 2.465558 1.451668 1.489914 0.000000 1.224671 2.214200 1.386725 1.393682 4.225063 2.133763 3.582588 0.000000 4.951969 3.345867 4.257513 2.642261 2.104893 2.128986 1.093875 3.944487 0.000000 5.410122 2.659522 3.928176 3.296459 2.099944 2.124461 1.093977 4.219460 1.781622 0.000000 4.326038 1.010221 2.094260 3.226795 3.431828 2.163728 2.868692 3.184230 3.834334 2.671229 0.000000 2.766092 2.073755 1.010987 3.251816 5.082969 3.125531 4.506022 2.184475 5.222478 4.712505 2.450172 0.000000 5.020396 3.589385 4.373311 2.985427 1.019660 2.601778 2.037199 4.088462 2.370035 2.945921 4.038943 5.270921 0.000000 6.277849 4.083775 5.199013 4.073560 1.019237 3.262030 2.031246 5.201925 2.398179 2.387751 4.205050 6.044323 1.627697 0.000000 5.2788281 1.3925179 1.1981124 -10.00291 -9.98802 -9.94641 -1.04043 -0.93801 -0.86417 -0.83438 -0.78384 -0.65980 -0.61671 -0.56572 -0.55322 -0.49005 -0.46666 -0.44692 -0.41765 -0.39799 -0.36543 -0.33422 -0.32421 -0.28068 -0.24202 -0.20203 -0.19677 -0.18797 -0.04290 0.02431 0.04066 0.04695 0.06698 0.10389 0.10843 0.12887 0.13813 0.16397 0.17158 0.18372 0.23227 0.26112 0.26982 0.27953 0.29644 0.31869 0.32295 0.33158 0.36690 0.39441 0.43037 0.45430 0.46919 0.48533 0.49910 0.50737 0.53707 0.54563 0.55915 0.61791 0.62713 0.64091 0.68702 0.71877 0.75878 0.80546 0.82220 0.83680 0.89287 0.90860 0.92098 0.94871 0.96037 0.99204 1.10134 1.14840 1.19935 1.20713 1.38340 1.41925 1.46075 1.66759 22.42705 22.45250 22.61565 31.35568 31.45077 31.48517 31.51993 41.57065 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 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 -18.70907 -14.09731 -14.07587 -13.99122 -13.99080 -10.00291 -9.98802 -9.94641 -1.04043 -0.93801 -0.86417 -0.83438 -0.78384 -0.65980 -0.61671 -0.56572 -0.55322 -0.49005 -0.46666 -0.44692 -0.41765 -0.39799 -0.36543 -0.33422 -0.32421 -0.28068 -0.24202 -0.20203 -0.19677 -0.18797 -0.04290 0.02431 0.04066 0.04695 0.06698 0.10389 0.10843 0.12887 0.13813 0.16397 0.17158 0.18372 0.23227 0.26112 0.26982 0.27953 0.29644 0.31869 0.32295 0.33158 0.36690 0.39441 0.43037 0.45430 0.46919 0.48533 0.49910 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-0.08166 -0.05564 0.01487 -0.00324 -0.02305 -0.06016 0.02335 0.13255 -0.04696 -0.05045 0.09671 0.08572 0.01848 0.10249 0.01112 0.03041 0.15723 0.01722 0.09757 -0.07141 0.06939 0.06172 -0.18804 -0.01710 -0.12699 -0.07173 -0.05027 0.10827 -0.00459 -0.20088 -0.13575 0.53889 0.12510 0.25665 -0.03371 -0.14945 0.11053 -0.44232 -0.14460 0.58935 0.11147 1.00695 0.20962 -0.06469 0.09870 -0.08933 -0.00138 -0.05596 0.00981 0.01014 -0.00123 0.00298 -0.00179 0.00153 0.00086 -0.00328 -0.00067 0.00165 -0.00151 0.00039 0.00003 -0.00167 0.00094 0.00007 0.01203 0.03627 -0.00588 0.00744 -0.00909 0.01596 0.02825 -0.05472 0.05487 0.14168 0.02873 -0.00456 -0.02582 -0.07755 0.03501 0.02368 -0.00134 -0.00219 0.12731 0.00771 0.01422 -0.00438 0.00994 0.67814 -0.39993 1.57948 -0.18951 -0.34527 -0.94194 -0.34070 0.58176 -0.32751 -0.24416 -0.55941 -0.14548 -0.53384 -0.45148 -0.67458 -0.07127 0.62332 -0.31124 -0.32585 -0.01630 0.03239 -0.06542 0.18869 0.30176 0.02328 -0.05272 -0.33770 -0.14145 0.30028 -0.35616 0.06319 -0.18057 0.60199 -0.72607 2.39149 0.29095 -2.43270 -0.73867 -1.63004 -0.58652 0.21485 -0.26202 0.05758 0.10105 0.24582 0.07964 1.09767 -0.61090 -0.20104 -0.46658 1.51746 -1.09955 0.28433 0.00806 0.07407 0.00494 -0.01528 0.01683 -0.12647 0.00571 0.02796 -0.00001 0.00009 0.00001 0.00002 0.00000 -0.00005 -0.00029 -0.00011 0.00234 -0.00173 0.04177 0.09795 0.03926 -0.08590 -0.00510 -0.05619 0.05754 -0.08034 0.06647 -0.15030 -0.10771 0.02399 0.15855 -0.04308 -0.01154 0.00077 -0.00885 -0.05429 0.00357 0.02288 0.00438 0.00008 0.01973 -0.00080 -0.07983 0.09384 -0.03302 0.03251 -0.02669 -0.05804 -0.00749 -0.07679 -0.05194 -0.01613 0.00136 0.05554 0.07393 -0.05992 -0.05227 0.02303 -0.03161 -0.12485 -0.06151 -0.04313 -0.00397 0.06688 -0.09135 -0.00542 -0.09165 0.03749 0.01562 -0.13243 0.14708 0.19347 -0.03091 0.01840 -0.19871 -0.00476 -0.20445 0.13348 -0.27260 -0.08404 0.04973 -0.13186 -1.07510 -0.53767 -0.03799 -0.01698 -0.00240 -0.32305 -0.01032 -0.34132 -0.47601 0.04533 0.01502 -0.00701 -0.00243 -0.00335 -0.00618 -0.00498 -0.00014 0.00125 0.00005 0.00083 0.00008 -0.00049 0.00180 0.00035 0.00061 0.00122 -0.00871 0.00376 0.00102 -0.00097 0.00945 -0.02493 0.00753 -0.02616 0.02560 -0.05203 0.04223 -0.09558 -0.08811 0.03037 0.13907 -0.03279 -0.00688 0.02263 -0.03968 -0.01901 -0.01108 -0.00939 0.00042 0.07389 0.07236 -0.02488 -0.92617 0.71264 -0.25679 0.82206 -0.98111 0.00324 -0.26835 -0.98999 0.11454 -0.54235 0.10120 0.35985 0.05851 0.21933 0.11205 0.07304 0.13580 -0.18216 -0.14536 -0.13999 0.01268 0.23303 -0.19890 -0.34394 -0.19771 0.31127 -0.01460 -1.11153 0.54808 0.83020 0.01813 0.10493 -0.07300 0.35705 0.49355 -0.18918 0.17240 0.44586 0.21110 0.21333 1.95671 0.45514 0.07469 -0.20694 0.27686 -0.17760 0.32525 0.33710 -0.08986 -0.10605 -0.05070 0.00951 -0.02461 -0.01665 -0.08417 -0.03791 0.04169 -0.00790 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00005 -0.00009 -0.00011 0.00176 -0.00156 0.03958 0.09998 0.04198 -0.09744 -0.01064 -0.01914 0.02821 0.07799 -0.15741 0.08937 -0.04596 0.10525 -0.14539 0.04948 -0.00789 0.04509 0.01155 -0.04647 0.01897 0.02016 0.04943 0.01148 0.02234 0.01063 -0.04921 -0.02922 0.05293 -0.04106 0.00584 0.09571 -0.08968 -0.00038 -0.01205 0.01694 0.02498 -0.03202 -0.00546 -0.02342 -0.05486 -0.01299 0.03594 0.08014 0.06579 0.04519 -0.03546 0.08385 -0.14591 0.00953 -0.03517 0.04083 -0.05611 0.10378 0.17146 -0.07719 -0.07337 -0.02873 -0.19734 -0.02933 -0.04711 0.00499 0.13475 0.07314 -0.68016 -0.87532 0.50131 -0.40167 -0.09332 0.01231 -0.19996 -0.22527 0.08246 -0.40961 -0.38617 0.02257 0.00783 -0.00158 0.00248 0.00051 -0.00751 0.00037 0.00180 0.00038 -0.00004 -0.00005 -0.00001 -0.00022 0.00175 0.00102 0.00293 0.00022 -0.00668 0.00154 -0.00557 0.00291 0.00810 -0.03261 -0.00626 -0.00555 0.01093 0.04529 -0.10274 0.05467 -0.03638 0.09412 -0.11209 0.06340 -0.01488 0.05722 0.00265 -0.00261 0.02170 0.01920 0.20507 0.07874 0.24030 0.02389 -0.97350 -0.51162 0.85000 -0.42725 0.41025 1.18215 -0.97314 0.03685 -0.29237 -0.14153 -0.12763 -0.08007 -0.06692 -0.07382 0.03796 0.11524 -0.18331 0.21397 0.32484 -0.10345 -0.17246 0.40194 -0.11854 -0.12300 -0.30039 -0.03608 -0.25990 0.05287 0.45357 -0.44871 -0.35470 0.00036 -1.11180 0.03122 -0.78585 0.45360 -0.83913 -0.06114 1.30773 1.53395 -0.23095 0.39750 0.10328 0.02501 -0.41187 0.70942 0.25724 -0.10371 0.03639 -0.00576 -0.11478 0.03133 0.06969 0.01535 -0.07928 -0.00533 0.01956 -0.00300 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13244 0.85928 0.97087 0.82270 1.09736 1.23947 1.07615 0.24472 0.40064 0.38168 1.15906 0.83117 0.83337 0.68237 0.90497 1.02720 1.20381 0.06851 0.14419 0.42910 1.15910 0.83116 0.83474 0.67574 0.88566 1.01528 1.22845 0.06791 0.16926 0.45448 1.15982 0.83020 0.89832 0.73680 0.91404 1.10442 0.91467 -0.05188 0.29760 0.28898 1.15941 0.83100 0.84698 0.78139 0.94762 1.11650 0.99969 0.17982 0.40757 0.27175 1.17436 0.81404 0.78731 0.23715 0.95382 0.81922 0.80390 -0.08731 0.01958 0.18964 1.17421 0.81426 0.73365 0.64311 0.86424 0.96833 0.85473 0.11874 0.27331 0.07571 1.17435 0.81422 0.79317 0.15719 0.91178 0.82843 0.82407 0.12285 0.18697 0.17087 0.51673 0.23824 0.51917 0.26868 0.48714 0.18528 0.48593 0.17897 0.50438 0.21164 0.51023 0.21220 -5.1797 5.5044 -0.6749 7.5884 -49.0519 -39.7659 -48.1543 11.4813 2.7294 -1.3557 -3.3945 5.8915 -2.4969 11.4813 2.7294 -1.3557 -44.7071 27.5835 -1.8835 -0.0586 6.7889 -6.8101 7.0395 -3.6125 4.8027 8.0103 -863.8540 -183.3502 -99.2719 76.4628 0.1589 7.7513 2.4194 3.7492 -2.9412 -166.5654 -169.9699 -53.1695 -8.8976 0.6799 3.3517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0583 AuxInfo=1/0/N:7,6,8,5,4,2,3,1/CRV:2.3,3.3,5.2,8.1/rA:14O1NNN2NC3CC3HHHHHH/rB:;s2;;;s2s4;s5s6;s1s3s4;s7;s7;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 3.505611 0.000000 2.388293 1.410097 0.000000 2.438573 2.279071 2.305033 0.000000 5.825437 2.741634 4.080931 3.712369 0.000000 3.449795 1.383867 2.221903 1.337343 2.452233 0.000000 4.899325 2.490235 3.652109 2.555643 1.483665 1.510051 0.000000 1.252443 2.305972 1.445859 1.440698 4.581153 2.226091 3.708701 0.000000 5.135407 3.334543 4.292322 2.723166 2.187509 2.130607 1.107041 4.055138 0.000000 5.330815 3.030134 4.192550 3.034694 2.119214 2.136743 1.105618 4.193358 1.774956 0.000000 4.428112 1.025355 2.155678 3.200802 2.389191 2.110629 2.724484 3.258639 3.632577 3.320224 0.000000 2.754264 2.113364 1.020934 3.251484 4.822464 3.157354 4.532448 2.182965 5.257280 4.978128 2.618032 0.000000 6.127227 3.243783 4.439016 4.085858 1.024016 2.958594 2.117783 4.922112 2.415959 2.962650 2.807577 5.212623 0.000000 6.694559 3.515450 4.909991 4.544798 1.021938 3.276814 2.120528 5.446660 2.787132 2.293790 3.089525 5.572560 1.694755 0.000000 6.2932285 1.2662319 1.0805038 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= 91 91 91 91 91 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 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= 1830 NPrTT= 9502 LenC2= 1771 LenP2D= 6724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.87D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 90 90 90 90 90 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -411.349091420065 -410.504077420240 0.845013999824 -411.147271328276 -0.643193908035 -411.580094625376 -0.432823297100 -411.582969767719 -0.002875142343 -411.586923975645 -0.003954207926 -411.587474966810 -0.000550991165 -411.587539578649 -0.000064611839 -411.587548588622 -0.000009009973 -411.587549762718 -0.000001174096 -411.587563567001 -0.000013804283 -411.587563611995 -0.000000044994 -411.587563626135 -0.000000014140 -411.587563648179 -0.000000022044 -411.587563656659 -0.000000008480 -411.587563656973 -0.000000000314 -411.587563656983 -0.000000000010 -411.587563656980 0.000000000003 -411.587563657 18 4.106377940357e+02 -1.713250796506e+03 5.158705469702e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03784374e+00 2.16561671e+00 -2.65536762e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 7 6 6 6 1 1 1 1 1 1 0.052309900 -0.016420247 0.006953007 -0.032152683 0.012757028 -0.007132047 0.023059814 0.024547775 0.008079947 -0.006862634 -0.009664337 -0.003370193 -0.017939238 -0.001391439 0.016273951 -0.042964570 -0.000185951 -0.016316373 0.006771157 0.004662675 -0.004849064 0.018410156 -0.019077261 0.002895065 0.006193077 -0.004263115 -0.012980750 -0.005220345 0.005241275 -0.002982386 -0.004117140 0.004221563 0.001386134 0.006671902 -0.000216767 0.001147570 0.008594325 -0.004685948 0.007901987 -0.012753721 0.004474749 0.002993152 0.052309900 0.015335510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -411.611448836284 -411.611531535984 -0.000082699700 -411.611520591283 0.000010944701 -411.611534081255 -0.000013489972 -411.611534548268 -0.000000467013 -411.611536238428 -0.000001690160 -411.611536142154 0.000000096274 -411.611536294986 -0.000000152832 -411.611536300567 -0.000000005580 -411.611536308430 -0.000000007863 -411.611536309004 -0.000000000574 -411.611536309006 -0.000000000002 -411.611536309011 -0.000000000005 -411.611536309 13 4.098550643996e+02 -1.695401102299e+03 5.075242146422e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 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 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 -18.724710 -14.082296 -14.066999 -14.014950 -13.993236 -10.011299 -9.988245 -9.962482 -0.999325 -0.926493 -0.843022 -0.827356 -0.768515 -0.662651 -0.574472 -0.553010 -0.532494 -0.489368 -0.464935 -0.430013 -0.407059 -0.406213 -0.373158 -0.345204 -0.314393 -0.268217 -0.234044 -0.224336 -0.204428 -0.192934 -0.052579 0.018375 0.024496 0.056808 0.072876 0.088545 0.094378 0.118186 0.139098 0.152254 0.157799 0.190583 0.212650 0.237299 0.255062 0.272252 0.290081 0.302050 0.323418 0.346310 0.370112 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13252 0.85919 0.97714 0.83896 1.04353 1.19424 1.14231 0.22163 0.41457 0.40201 1.15924 0.83106 0.83948 0.72806 0.87903 1.10087 1.09223 0.06483 0.28616 0.31994 1.15931 0.83105 0.83992 0.72778 0.84105 1.03332 1.17917 0.05823 0.26021 0.41285 1.15987 0.83022 0.89329 0.77391 0.88340 1.04102 0.97395 -0.07296 0.32765 0.31965 1.15927 0.83129 0.82703 0.76314 1.01964 1.11307 0.95211 0.32598 0.41839 0.21094 1.17449 0.81416 0.79064 0.27046 0.94205 0.79383 0.79508 -0.09232 0.08880 0.14977 1.17427 0.81430 0.73069 0.65268 0.83938 0.94793 0.86665 0.10075 0.22976 0.11795 1.17454 0.81425 0.79410 0.22311 0.89091 0.80166 0.78963 0.08081 0.19409 0.18261 0.50894 0.23873 0.50922 0.23990 0.47368 0.18274 0.48641 0.18367 0.49925 0.20900 0.49989 0.20083 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N C C C H H H H H H -0.226092 -0.300887 -0.342883 -0.129977 -0.620875 0.273051 -0.474366 0.054290 0.252332 0.250879 0.343580 0.329913 0.291750 0.299285 0.00000 -2.88437536e+00 1.31495594e+00 1.16625064e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3314 3.3423 2.9643 8.5853 -47.8623 -44.2355 -46.6026 7.4457 3.9709 -0.7759 -1.6288 1.9980 -0.3691 7.4457 3.9709 -0.7759 -83.8217 4.1744 24.2025 4.1520 8.5009 19.5291 -9.2086 1.9487 15.7956 1.4475 -975.9643 -153.4068 -140.6672 7.3522 61.2723 11.4976 -31.9973 37.1688 -45.1976 -177.7943 -177.8448 -49.7152 -22.2941 19.8764 3.6934 0 -411.6115363 4.999E-9 3.578E-4 -1.2110041,1.4854516,-0.2744475,5.5357295,2.9522593,-0.5768363 C01 [X(C3H6N4O1)] -2.8843754 1.3149559 1.1662506 @ 0.000170643 0.000013457 -0.000034603 0.000261420 0.000531771 0.000421966 0.000219376 0.000229333 0.000060608 0.000368203 0.000583090 0.000322909 0.000627341 -0.000178467 -0.000597333 0.000193212 -0.000866064 -0.000559909 -0.000463147 0.000405762 0.000680333 -0.000581683 -0.000741231 -0.000394791 -0.000021071 -0.000069026 -0.000098795 0.000095797 -0.000052720 -0.000112895 -0.000327569 0.000048599 -0.000037267 -0.000068346 0.000096855 0.000068905 -0.000156698 -0.000111286 0.000195738 -0.000317477 0.000109929 0.000085134 108.0583 AuxInfo=1/0/N:7,6,8,5,4,2,3,1/CRV:2.3,3.3,5.2,8.1/rA:14O1NNN2NC3CC3HHHHHH/rB:;s2;;;s2s4;s5s6;s1s3s4;s7;s7;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000134172 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H6N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.0583 0 1 AuxInfo=1/0/N:7,6,8,5,4,2,3,1/CRV:2.3,3.3,5.2,8.1/rA:14O1NNN2NC3CC3HHHHHH/rB:;s2;;;s2s4;s5s6;s1s3s4;s7;s7;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25512.inp" -scrdir="/scratch/" chk=000134172-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 000134172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 14 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 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 (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| 0.000852 0.000356 0.015692 0.005111 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.786595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 366.4103070240 92 216 92 30 30 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 0 108.0583 AuxInfo=1/0/N:7,6,8,5,4,2,3,1/CRV:2.3,3.3,5.2,8.1/rA:14O1NNN2NC3CC3HHHHHH/rB:;s2;;;s2s4;s5s6;s1s3s4;s7;s7;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 3.505611 0.000000 2.388293 1.410098 0.000000 2.438573 2.279070 2.305032 0.000000 5.825437 2.741633 4.080930 3.712368 0.000000 3.449796 1.383867 2.221903 1.337342 2.452232 0.000000 4.899325 2.490234 3.652108 2.555642 1.483664 1.510050 0.000000 1.252444 2.305972 1.445859 1.440697 4.581152 2.226091 3.708700 0.000000 5.135406 3.334542 4.292321 2.723166 2.187509 2.130607 1.107042 4.055137 0.000000 5.330816 3.030134 4.192550 3.034695 2.119213 2.136744 1.105619 4.193358 1.774956 0.000000 4.428112 1.025355 2.155678 3.200802 2.389191 2.110629 2.724483 3.258639 3.632577 3.320225 0.000000 2.754264 2.113364 1.020934 3.251484 4.822464 3.157354 4.532447 2.182965 5.257280 4.978128 2.618032 0.000000 6.127227 3.243782 4.439016 4.085857 1.024017 2.958594 2.117783 4.922112 2.415959 2.962650 2.807577 5.212623 0.000000 6.694559 3.515450 4.909991 4.544798 1.021938 3.276814 2.120528 5.446660 2.787132 2.293789 3.089525 5.572560 1.694756 0.000000 C3H6N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0583 AuxInfo=1/0/N:7,6,8,5,4,2,3,1/CRV:2.3,3.3,5.2,8.1/rA:14O1NNN2NC3CC3HHHHHH/rB:;s2;;;s2s4;s5s6;s1s3s4;s7;s7;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;; 6.2932308 1.2662321 1.0805040 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= 1830 NPrTT= 9502 LenC2= 1771 LenP2D= 6724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.87D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 90 90 90 90 90 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -411.404916156176 -410.978561912594 0.426354243581 -411.364391282125 -0.385829369531 -411.610244743709 -0.245853461584 -411.610346398093 -0.000101654384 -411.611429642387 -0.001083244293 -411.611496233510 -0.000066591123 -411.611505688112 -0.000009454602 -411.611508293997 -0.000002605885 -411.611508840845 -0.000000546849 -411.611546091512 -0.000037250666 -411.611546110698 -0.000000019186 -411.611546127123 -0.000000016425 -411.611546157793 -0.000000030669 -411.611546165254 -0.000000007461 -411.611546165311 -0.000000000057 -411.611546165322 -0.000000000010 -411.611546165325 -0.000000000004 -411.611546165 18 4.098550053228e+02 -1.695400970978e+03 5.075241124662e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113349. IVT= 45226 IEndB= 45226 NGot= 939524096 MDV= 930326090 LenX= 930326090 LenY= 930317185 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= 4278 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10100274. 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= 4278 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= 4.13D-15 2.22D-09 XBig12= 1.46D+02 6.44D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.13D-15 2.22D-09 XBig12= 7.24D+01 1.46D+00. 42 vectors produced by pass 2 Test12= 4.13D-15 2.22D-09 XBig12= 2.39D-01 6.29D-02. 42 vectors produced by pass 3 Test12= 4.13D-15 2.22D-09 XBig12= 1.09D-04 1.60D-03. 29 vectors produced by pass 4 Test12= 4.13D-15 2.22D-09 XBig12= 2.00D-08 1.71D-05. 4 vectors produced by pass 5 Test12= 4.13D-15 2.22D-09 XBig12= 2.11D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 4.13D-15 2.22D-09 XBig12= 3.88D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 203 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.536 -3.742 60.586 2.544 -0.670 36.230 160.870 -27.281 128.873 8.856 -4.660 55.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT223S Fri Jul 7 11:02:28 2017 -18.72472 -14.08231 -14.06699 -14.01494 -13.99324 -10.01130 -9.98826 -9.96248 -0.99933 -0.92650 -0.84302 -0.82736 -0.76852 -0.66265 -0.57447 -0.55301 -0.53250 -0.48937 -0.46494 -0.43002 -0.40706 -0.40622 -0.37316 -0.34521 -0.31440 -0.26822 -0.23405 -0.22433 -0.20443 -0.19293 -0.05258 0.01837 0.02450 0.05680 0.07287 0.08854 0.09437 0.11818 0.13909 0.15225 0.15774 0.19057 0.21263 0.23726 0.25503 0.27220 0.29004 0.30204 0.32342 0.34628 0.37005 0.38688 0.40298 0.43596 0.44221 0.46313 0.47862 0.50612 0.52989 0.55123 0.56016 0.57346 0.61257 0.65820 0.67214 0.69503 0.72516 0.77417 0.81558 0.84472 0.88631 0.89629 0.91098 0.91622 0.94659 0.96068 1.00702 1.08520 1.14362 1.23957 1.35198 1.37109 1.42367 1.65882 22.38604 22.42953 22.59015 31.36980 31.42323 31.44643 31.52961 41.55386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N C C C H H H H H H -0.226122 -0.300877 -0.342847 -0.129862 -0.620834 0.272787 -0.474379 0.054378 0.252343 0.250891 0.343602 0.329905 0.291739 0.299275 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N N N N C C C -0.226122 0.042725 -0.012942 -0.129862 -0.029819 0.272787 0.028855 0.054378 0.00000 -2.96253656e+00 1.61572215e+00 -1.44855974e-01 8.75356338e+01 -3.74179157e+00 6.05858560e+01 2.54395990e+00 -6.70449733e-01 3.62304401e+01 -19.0176 -10.8558 -4.8155 -0.0008 -0.0008 -0.0007 60.7527 166.7059 204.2939 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 60.5278 166.7047 204.2886 243.2885 285.3781 386.4766 416.3839 522.7577 583.9937 601.8736 646.4878 713.3301 725.8774 753.9700 882.0035 911.3345 974.3356 1023.9421 1073.4275 1105.4570 1148.7359 1231.4427 1286.4439 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