Gaussian 09 GINC-KIMIK2033 CBGUSER 000134609 EM64L-G09RevD.01 12-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 136.0684 0 1 AuxInfo=1/0/N:8,7,9,10,5,6,3,4,1,2/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,10.1/rA:18OO1N2N2NNC3CC3C3HHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s8;s8;s8;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8632.inp" -scrdir="/scratch/" chk=000134609.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 000134609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 18 9 4 7 10 10 14 15 10 16 17 8 9 11 12 13 1.3396 0.9809 1.2138 1.3903 1.2944 1.3071 1.3765 1.0143 1.0141 1.3738 1.0141 1.0142 1.502 1.4997 1.0934 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 3 10 10 14 10 10 16 3 3 8 7 7 7 11 11 12 1 1 2 4 4 5 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 18 7 10 14 15 15 16 17 17 8 9 9 11 12 13 12 13 13 2 7 7 5 6 6 112.2755 112.8467 112.3635 121.0877 121.4879 117.4243 121.4578 121.2351 117.3071 126.8239 116.1727 116.9947 109.5564 109.7485 110.5693 109.5631 108.7454 108.6349 128.198 109.3488 122.4301 126.5761 121.0309 112.393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 7 4 4 3 3 14 14 15 15 16 16 17 17 3 3 3 9 9 9 3 3 8 8 1 1 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 4 7 7 10 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 2 7 10 8 9 5 6 4 6 4 6 4 5 4 5 11 12 13 11 12 13 1 2 1 2 0.7506 179.0123 -179.9997 0.1398 179.0286 -179.9959 0.009 0.0266 -179.9779 179.9453 -0.0592 179.9902 -0.0056 0.0034 -179.9923 62.4514 -57.8851 -177.7096 -116.4294 123.2341 3.4096 92.6156 -89.0028 -88.3826 89.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 108 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= 2926 NPrTT= 15112 LenC2= 2742 LenP2D= 9746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.08D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00436 0.01434 0.01775 0.02003 0.02012 0.02263 0.02351 0.02483 0.03462 0.03958 0.05479 0.06220 0.07094 0.07335 0.12554 0.15475 0.15756 0.15966 0.16044 0.16139 0.16560 0.16913 0.20187 0.24414 0.24883 0.25892 0.27163 0.27448 0.31556 0.33515 0.34005 0.34366 0.34549 0.35725 0.38803 0.43989 0.45274 0.45384 0.45491 0.45962 0.49949 0.51628 0.53832 0.57382 0.64641 0.71753 0.84951 RFO step: Lambda=-2.24499716D-07. 1 2 3 0.00243353 0.00000565 0.00000000 0.00000553 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.67933 1.87991 2.37539 2.63728 2.50931 2.57997 2.59692 1.92316 1.91829 2.58351 1.91783 1.94371 2.85595 2.80701 2.09000 2.09016 2.07502 1.87422 2.02491 1.90105 2.03475 2.15013 2.09829 2.17685 1.97225 2.13409 2.16416 1.98826 2.13076 1.92012 1.92045 1.93934 1.85004 1.91631 1.91555 2.10170 1.94658 2.23490 2.03211 2.14482 2.10625 -0.00025 3.14114 -3.14018 0.00030 -3.14089 3.14120 0.00025 0.00017 3.14114 3.13759 -0.00462 3.14084 -0.00008 -0.00017 -3.14110 1.00731 -1.02473 3.13325 -2.13471 2.11643 -0.00877 3.13969 -0.00212 -0.00151 3.13986 -0.00004 0.00001 -0.00002 0.00018 -0.00016 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00013 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00005 0.00003 -0.00009 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00000 0.00005 -0.00005 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00012 0.00006 -0.00014 0.00048 -0.00040 -0.00017 0.00010 -0.00001 0.00000 0.00009 -0.00002 0.00003 0.00009 0.00039 -0.00006 0.00006 0.00003 0.00015 -0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00012 0.00012 0.00035 0.00006 -0.00041 0.00003 -0.00012 0.00003 0.00010 0.00011 -0.00016 0.00024 -0.00016 -0.00008 -0.00003 0.00016 -0.00012 -0.00047 -0.00053 -0.00018 0.00025 0.00063 -0.00047 -0.00051 -0.00027 -0.00023 0.00058 0.00062 -0.00074 -0.00078 0.00000 -0.00004 -0.00287 -0.00295 -0.00269 -0.00328 -0.00336 -0.00310 0.00148 0.00142 0.00185 0.00179 -0.00006 -0.00002 0.00001 0.00017 -0.00004 -0.00004 0.00002 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00009 -0.00008 -0.00004 -0.00001 -0.00008 0.00018 -0.00046 0.00003 -0.00008 -0.00003 0.00012 -0.00025 0.00022 0.00003 0.00000 0.00008 -0.00008 -0.00011 0.00026 -0.00014 -0.00003 0.00023 -0.00021 -0.00004 -0.00002 0.00006 0.00006 0.00008 -0.00014 0.00049 0.00071 0.00062 -0.00024 -0.00058 0.00018 -0.00002 -0.00017 0.00002 0.00049 0.00068 -0.00018 -0.00039 -0.00010 -0.00030 -0.00237 -0.00243 -0.00225 -0.00201 -0.00207 -0.00189 -0.00013 0.00012 -0.00046 -0.00021 -0.00018 0.00004 -0.00013 0.00065 -0.00044 -0.00021 0.00012 0.00001 -0.00004 0.00009 -0.00002 0.00001 0.00000 0.00031 -0.00010 0.00004 -0.00005 0.00033 -0.00048 -0.00001 -0.00007 -0.00004 0.00012 -0.00024 0.00010 0.00015 0.00035 0.00014 -0.00049 -0.00007 0.00015 -0.00011 0.00007 0.00034 -0.00037 0.00019 -0.00018 -0.00001 0.00003 0.00023 -0.00026 0.00002 0.00018 0.00045 0.00001 0.00005 -0.00029 -0.00052 -0.00044 -0.00021 0.00107 0.00130 -0.00092 -0.00116 -0.00010 -0.00034 -0.00525 -0.00538 -0.00494 -0.00529 -0.00542 -0.00499 0.00136 0.00153 0.00140 0.00157 2.67915 1.87995 2.37526 2.63793 2.50887 2.57976 2.59704 1.92317 1.91825 2.58360 1.91781 1.94372 2.85596 2.80732 2.08990 2.09020 2.07496 1.87455 2.02444 1.90104 2.03468 2.15009 2.09841 2.17661 1.97234 2.13423 2.16451 1.98841 2.13027 1.92004 1.92059 1.93923 1.85012 1.91665 1.91518 2.10189 1.94640 2.23489 2.03214 2.14506 2.10599 -0.00023 3.14132 -3.13973 0.00031 -3.14084 3.14091 -0.00028 -0.00027 3.14093 3.13866 -0.00332 3.13992 -0.00125 -0.00027 -3.14144 1.00206 -1.03011 3.12831 -2.14001 2.11101 -0.01376 3.14105 -0.00059 -0.00011 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000041 0.009118 0.002434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.489807e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 18 9 4 7 10 10 14 15 10 16 17 8 9 11 12 13 1.4178 0.9948 1.257 1.3956 1.3279 1.3653 1.3742 1.0177 1.0151 1.3671 1.0149 1.0286 1.5113 1.4854 1.106 1.1061 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 9 4 3 10 10 14 10 10 16 3 3 8 7 7 7 11 11 12 1 1 2 4 4 5 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 18 7 10 14 15 15 16 17 17 8 9 9 11 12 13 12 13 13 2 7 7 5 6 6 107.3848 116.019 108.9222 116.5826 123.1936 120.2234 124.7243 113.0015 122.2742 123.9974 113.9192 122.0835 110.0145 110.0335 111.1161 105.9997 109.7964 109.7527 120.4185 111.531 128.0505 116.4316 122.8893 120.6791 -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 = 0.0001|-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 = -0.0001|-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 18 18 7 4 4 3 3 14 14 15 15 16 16 17 17 3 3 3 9 9 9 3 3 8 1 1 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 4 7 7 10 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 2 7 10 8 9 5 6 4 6 4 6 4 5 4 5 11 12 13 11 12 13 1 2 1 -0.0143 179.9741 -179.9188 0.0175 -179.9599 179.9776 0.0141 0.0098 179.9742 179.7707 -0.2649 179.9571 -0.0048 -0.0099 -179.9718 57.7145 -58.7128 179.522 -122.3099 121.2627 -0.5025 179.8912 -0.1214 -0.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0684 AuxInfo=1/0/N:8,7,9,10,5,6,3,4,1,2/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,10.1/rA:18OO1N2N2NNC3CC3C3HHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s8;s8;s8;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.297592 0.000000 3.066556 3.124828 0.000000 4.263134 4.361498 1.390312 0.000000 6.497239 6.599676 3.573984 2.397346 0.000000 5.235272 5.283875 2.546559 2.333883 2.285319 0.000000 2.318412 2.382185 1.294393 2.237382 4.623561 3.840450 0.000000 3.191516 3.295959 2.502417 2.735595 5.008681 4.869151 1.502025 0.000000 1.339635 1.213790 2.374247 3.623547 5.937584 4.723576 1.499712 2.559328 0.000000 5.194911 5.281388 2.241484 1.307071 1.376465 1.373782 3.388328 4.042051 4.615678 0.000000 4.127685 3.706745 2.852617 2.776142 4.833681 4.965700 2.133309 1.093376 3.250999 4.018789 0.000000 3.593926 4.220859 2.829683 2.718676 4.765329 4.923712 2.135785 1.093439 3.296377 3.961533 1.786538 0.000000 3.076095 3.189220 3.365600 3.803145 6.100341 5.845228 2.146057 1.093380 2.586810 5.104318 1.777446 1.776267 0.000000 6.876982 6.997030 4.030012 2.685176 1.014293 3.232349 4.885444 4.963222 6.307098 2.089316 4.685005 4.608630 6.045148 0.000000 7.230596 7.323860 4.328702 3.297606 1.014068 2.463083 5.473063 5.976449 6.700919 2.093114 5.812343 5.746668 7.064171 1.733375 0.000000 6.165062 6.209713 3.559778 3.252784 2.461383 1.014129 4.853983 5.863886 5.694067 2.090423 5.918133 5.873740 6.852795 3.475599 2.202841 0.000000 4.540648 4.558830 2.217435 2.585874 3.233421 1.014184 3.455392 4.710084 4.057480 2.088255 4.931495 4.903636 5.575927 4.123217 3.477223 1.732255 0.000000 0.980945 2.462520 3.931978 5.191249 7.402705 5.991472 3.204932 4.046275 1.937299 6.075696 4.943475 4.508656 3.764728 7.821895 8.099401 6.883197 5.207590 0.000000 2.9150831 0.6428243 0.5814764 -13.97496 -10.02919 -10.00253 -9.92577 -9.87992 -1.03918 -0.95601 -0.92943 -0.87038 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6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13232 0.85938 0.95807 0.85750 1.12427 1.21378 1.13712 0.32403 0.44083 0.32443 1.13249 0.85918 0.97756 0.83767 1.19537 1.07308 1.12863 0.36324 0.35778 0.27513 1.15982 0.83022 0.89674 0.76369 0.89773 1.13551 0.86810 -0.03749 0.25864 0.30188 1.15965 0.83042 0.88026 0.72805 0.85302 1.10089 0.99590 -0.06040 0.27001 0.34770 1.15901 0.83145 0.81682 0.71804 0.94757 0.99213 1.23155 0.16377 0.21738 0.56188 1.15902 0.83145 0.82034 0.70868 1.00235 0.95282 1.21755 0.21869 0.17577 0.55962 1.17435 0.81411 0.77527 0.31341 0.88164 0.90154 0.79496 0.00337 0.07035 0.19781 1.17417 0.81431 0.73152 0.68166 0.94172 0.86336 0.94419 0.20483 0.14388 0.24049 1.17453 0.81386 0.81306 0.21954 0.88458 0.78204 0.82189 0.17383 0.18057 0.06810 1.17443 0.81457 0.79478 0.12525 0.89712 0.84600 0.79842 0.01517 0.13284 0.16069 0.50726 0.23858 0.50711 0.23730 0.51490 0.26562 0.48939 0.17974 0.49524 0.19469 0.50043 0.21058 0.47945 0.15971 0.48018 0.14349 -3.8423 0.9401 1.6729 4.2948 -31.4830 -51.1266 -64.8725 -3.4699 6.9905 2.9639 17.6777 -1.9659 -15.7118 -3.4699 6.9905 2.9639 -74.7197 16.2816 -0.5952 -9.1666 17.2220 28.2788 3.1356 -0.8661 2.6456 10.2885 -1196.7726 -368.3791 -162.6604 27.1629 98.7903 4.0472 1.0730 2.6152 1.6775 -283.7493 -365.1036 -92.9141 37.7900 8.7588 9.3501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0684 AuxInfo=1/0/N:8,7,9,10,5,6,3,4,1,2/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,10.1/rA:18OO1N2N2NNC3CC3C3HHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s8;s8;s8;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.322728 0.000000 3.589899 2.807498 0.000000 4.710672 4.202216 1.395588 0.000000 7.024119 6.213159 3.522634 2.328675 0.000000 6.020093 4.539961 2.565985 2.400014 2.382175 0.000000 2.400537 2.467420 1.327868 2.310139 4.627296 3.892445 0.000000 2.808759 3.812588 2.508290 2.785123 4.995660 4.936977 1.511306 0.000000 1.417842 1.257004 2.359892 3.644975 5.878782 4.652713 1.485405 2.622070 0.000000 5.824112 4.853369 2.246629 1.365260 1.374230 1.367134 3.469064 4.143309 4.599708 0.000000 3.589794 4.470706 2.828221 2.755892 4.745566 4.998279 2.156709 1.105980 3.352314 4.066803 0.000000 3.578162 4.466674 2.834544 2.768779 4.761382 5.009564 2.157013 1.106064 3.346522 4.080334 1.766614 0.000000 2.309299 3.962906 3.396409 3.863358 6.093335 5.918692 2.164592 1.098051 2.706042 5.210888 1.803194 1.802780 0.000000 7.102350 6.618664 3.823183 2.457295 1.017694 3.276837 4.719409 4.769632 6.099697 2.043495 4.412033 4.428689 5.853870 0.000000 7.915537 6.916049 4.352855 3.276143 1.015114 2.647714 5.535891 5.993440 6.708269 2.108649 5.743827 5.758551 7.089686 1.762441 0.000000 6.982516 5.360227 3.577282 3.337726 2.669158 1.014872 4.901666 5.944598 5.594876 2.116530 5.970097 5.982113 6.932857 3.671817 2.534322 0.000000 5.244748 3.576131 2.096567 2.518337 3.260870 1.028565 3.341100 4.602125 3.839520 2.006477 4.805375 4.813912 5.477896 4.046539 3.651761 1.789607 0.000000 0.994805 2.355363 4.308280 5.533943 7.811798 6.585393 3.246956 3.800845 1.960301 6.553660 4.558458 4.546707 3.272830 7.964921 8.661050 7.500746 5.720869 0.000000 2.9768770 0.6554108 0.5389502 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= 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 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 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 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 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 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= 2926 NPrTT= 15112 LenC2= 2734 LenP2D= 9705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.66D-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= 113 113 113 113 113 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -525.758742200271 -525.730628539394 0.028113660876 -525.911353319689 -0.180724780295 -525.754083323713 0.157269995976 -525.982051753689 -0.227968429976 -526.000654622294 -0.018602868604 -526.001997133453 -0.001342511159 -526.002127245876 -0.000130112423 -526.002136374469 -0.000009128593 -526.002139776455 -0.000003401986 -526.002141106946 -0.000001330491 -526.002141117011 -0.000000010066 -526.002141176314 -0.000000059302 -526.002141189405 -0.000000013091 -526.002141198624 -0.000000009219 -526.002141198793 -0.000000000168 -526.002141198825 -0.000000000032 -526.002141198824 0.000000000000 -526.002141199 18 5.243778262623e+02 -2.274698824746e+03 7.032834884071e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24046924. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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. -1.51168231e+00 3.69845351e-01 6.58151330e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 0.012683762 0.005442469 0.035571497 0.036799773 0.023355543 -0.041849699 -0.002068399 0.014401769 0.001037136 -0.005762631 -0.042698366 -0.001348290 -0.003855196 -0.020656359 -0.000033737 -0.012102860 0.025139881 0.000480458 0.014938853 -0.005408667 0.002145970 0.004772174 0.002572341 0.000484844 -0.052109962 -0.028419892 0.002995588 -0.012276517 0.038452417 0.000320423 -0.005312205 -0.005222206 -0.003657248 -0.005775609 -0.004713169 0.002775197 0.006358212 -0.002261474 -0.000132792 0.003761690 -0.002457788 -0.000108394 0.000981813 0.001449645 0.000012713 -0.001682849 0.001160541 -0.000044987 0.007632551 -0.007717085 -0.000271936 0.013017400 0.007580398 0.001623256 0.052109962 0.016329306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -526.030780826910 -526.030818701031 -0.000037874121 -526.030816367648 0.000002333383 -526.030818972057 -0.000002604409 -526.030784723117 0.000034248941 -526.030784710157 0.000000012960 -526.030784790763 -0.000000080607 -526.030784820162 -0.000000029399 -526.030784827860 -0.000000007698 -526.030784828071 -0.000000000211 -526.030784828093 -0.000000000022 -526.030784828095 -0.000000000002 -526.030784828 12 5.237551334864e+02 -2.262666790322e+03 6.977267644263e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24045672. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789536 -18.741119 -14.038611 -14.026547 -14.018359 -13.997931 -10.022912 -10.014722 -9.933117 -9.875452 -0.991430 -0.935926 -0.909417 -0.873763 -0.822638 -0.749775 -0.648899 -0.599909 -0.570582 -0.534584 -0.516428 -0.475472 -0.445740 -0.406108 -0.400463 -0.395853 -0.390015 -0.376962 -0.344159 -0.335120 -0.323134 -0.292890 -0.289315 -0.252901 -0.245267 -0.210559 -0.183795 -0.180478 -0.081310 0.009099 0.031699 0.047319 0.057628 0.069770 0.091375 0.120191 0.133768 0.153823 0.157262 0.177503 0.186268 0.196284 0.207893 0.239382 0.253678 0.259727 0.264329 0.290416 0.293662 0.296162 0.329833 0.334303 0.375299 0.393759 0.396824 0.408999 0.426716 0.442276 0.449862 0.453176 0.475458 0.498132 0.504998 0.508875 0.547185 0.606967 0.610916 0.612540 0.621373 0.676862 0.680916 0.688281 0.721006 0.764673 0.772117 0.804229 0.810153 0.873491 0.898760 0.912056 0.937170 0.937874 0.971338 0.980605 1.056986 1.088748 1.090292 1.131061 1.192961 1.282435 1.296410 1.396606 1.416784 1.471553 1.602014 1.721305 22.350215 22.353062 22.582959 22.659593 31.409566 31.458921 31.503877 31.548915 41.473447 41.555850 29.116507 29.117452 22.046343 22.046141 22.045914 22.047132 15.960330 15.957657 15.955753 15.955751 2.494315 1.920445 2.832953 2.032491 2.031699 1.938372 1.683764 1.626094 1.781729 1.502944 1.517341 1.807297 1.604777 1.865840 1.800175 1.224017 2.092935 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13238 0.85937 0.95404 0.89222 0.98736 1.18260 1.26865 0.22321 0.41918 0.52627 1.13254 0.85917 0.97660 0.85275 1.29970 1.04149 1.03143 0.45976 0.21539 0.38338 1.15986 0.83016 0.89688 0.78873 0.90424 1.13650 0.83381 -0.01635 0.26136 0.29687 1.15987 0.83021 0.89340 0.79101 0.83496 1.06745 0.97739 -0.02098 0.27414 0.35364 1.15903 0.83142 0.82120 0.71528 0.96032 0.99170 1.21146 0.16336 0.22452 0.53949 1.15903 0.83142 0.82182 0.71451 1.02032 0.95029 1.19422 0.24118 0.16197 0.52660 1.17439 0.81421 0.76984 0.35213 0.86090 0.89999 0.80285 -0.01223 0.06236 0.21667 1.17417 0.81435 0.72633 0.69417 0.95782 0.85519 0.92686 0.22900 0.14334 0.22645 1.17467 0.81393 0.80653 0.25428 0.83524 0.86305 0.73445 0.12753 0.09523 0.18329 1.17451 0.81452 0.79987 0.13405 0.88429 0.85157 0.77294 0.01839 0.09592 0.16513 0.50436 0.25674 0.50436 0.25689 0.50743 0.22948 0.48419 0.17220 0.49243 0.18830 0.49268 0.19761 0.46455 0.14791 0.47496 0.14795 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C H H H H H H H H -0.445273 -0.252215 -0.092062 -0.161099 -0.617776 -0.621373 0.058912 -0.747666 0.111793 0.288808 0.238897 0.238754 0.263088 0.343607 0.319271 0.309706 0.387536 0.377092 0.00000 -2.18892744e+00 -8.65152016e-02 -1.32640033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5637 -0.2199 -0.3371 5.5782 -27.8420 -58.3288 -60.9561 -5.6553 1.9219 -0.5092 21.2003 -9.2865 -11.9138 -5.6553 1.9219 -0.5092 -67.4755 -7.5983 -11.3835 -28.7828 17.5368 -8.5971 11.4491 -2.2248 -6.1425 2.8431 -1094.6517 -474.4306 -74.6150 41.4064 -10.5930 -36.0340 6.4849 -60.5683 11.6802 -344.6693 -348.9659 -95.1702 2.5416 -15.2814 9.0240 0 -526.0307848 8.509E-9 6.541E-5 15.7618955,-6.9042903,-8.8576052,-4.2045612,1.4288559,-0.3785437 C01 [X(C4H8N4O2)] -2.1889274 -0.0865152 -0.13264 @ -0.000066291 0.000006331 -0.000011558 -0.000000624 -0.000024380 0.000014524 0.000293884 0.000118342 -0.000002548 -0.000163975 -0.000129485 -0.000008267 -0.000079060 0.000014821 0.000048732 -0.000015382 0.000039848 0.000007451 -0.000221153 0.000009695 0.000005335 0.000031255 0.000006507 0.000000276 0.000069478 0.000004875 -0.000037696 0.000094005 -0.000028535 -0.000011966 -0.000004138 0.000006005 0.000011811 0.000013181 -0.000011623 -0.000002851 -0.000017588 0.000011995 0.000006620 0.000022138 0.000000339 0.000001370 0.000021037 0.000009667 -0.000029260 -0.000012322 -0.000023036 -0.000012326 0.000016887 0.000000568 0.000011621 0.000018668 -0.000011934 0.000008734 136.0684 AuxInfo=1/0/N:8,7,9,10,5,6,3,4,1,2/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,10.1/rA:18OO1N2N2NNC3CC3C3HHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s8;s8;s8;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000134609 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0684 0 1 AuxInfo=1/0/N:8,7,9,10,5,6,3,4,1,2/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,10.1/rA:18OO1N2N2NNC3CC3C3HHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s8;s8;s8;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31247.inp" -scrdir="/scratch/" chk=000134609-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 000134609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000298 0.000064 0.018150 0.004240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.540660e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 515.1541136405 116 272 116 38 38 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 0 136.0684 AuxInfo=1/0/N:8,7,9,10,5,6,3,4,1,2/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,10.1/rA:18OO1N2N2NNC3CC3C3HHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s8;s8;s8;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.322728 0.000000 3.589898 2.807498 0.000000 4.710672 4.202216 1.395589 0.000000 7.024118 6.213158 3.522634 2.328674 0.000000 6.020092 4.539960 2.565985 2.400014 2.382175 0.000000 2.400536 2.467420 1.327868 2.310140 4.627296 3.892445 0.000000 2.808759 3.812589 2.508290 2.785124 4.995660 4.936977 1.511306 0.000000 1.417841 1.257004 2.359891 3.644975 5.878781 4.652712 1.485405 2.622070 0.000000 5.824112 4.853369 2.246629 1.365259 1.374230 1.367135 3.469064 4.143309 4.599708 0.000000 3.589794 4.470706 2.828222 2.755892 4.745566 4.998279 2.156709 1.105981 3.352314 4.066803 0.000000 3.578162 4.466674 2.834544 2.768779 4.761381 5.009563 2.157012 1.106064 3.346522 4.080333 1.766614 0.000000 2.309299 3.962906 3.396410 3.863359 6.093335 5.918692 2.164591 1.098052 2.706042 5.210888 1.803195 1.802780 0.000000 7.102350 6.618664 3.823184 2.457295 1.017694 3.276837 4.719410 4.769632 6.099697 2.043495 4.412033 4.428688 5.853870 0.000000 7.915537 6.916049 4.352856 3.276143 1.015114 2.647715 5.535892 5.993440 6.708269 2.108650 5.743827 5.758551 7.089687 1.762442 0.000000 6.982516 5.360227 3.577282 3.337726 2.669158 1.014872 4.901667 5.944598 5.594876 2.116530 5.970097 5.982112 6.932857 3.671817 2.534322 0.000000 5.244748 3.576131 2.096567 2.518337 3.260870 1.028564 3.341100 4.602125 3.839520 2.006476 4.805375 4.813912 5.477896 4.046539 3.651761 1.789608 0.000000 0.994805 2.355363 4.308279 5.533943 7.811797 6.585392 3.246955 3.800845 1.960300 6.553659 4.558458 4.546707 3.272830 7.964921 8.661050 7.500746 5.720869 0.000000 C4H8N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0684 AuxInfo=1/0/N:8,7,9,10,5,6,3,4,1,2/E:(5,6)/CRV:2.3,3.3,4.3,7.2,8.2,10.1/rA:18OO1N2N2NNC3CC3C3HHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s8;s8;s8;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;; 2.9768767 0.6554108 0.5389502 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= 2926 NPrTT= 15112 LenC2= 2734 LenP2D= 9705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.66D-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= 113 113 113 113 113 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -525.791363796312 -525.865096938078 -0.073733141767 -525.897243077584 -0.032146139506 -525.500415096344 0.396827981240 -526.001711826255 -0.501296729911 -526.028603257637 -0.026891431382 -526.030722584936 -0.002119327299 -526.030801013519 -0.000078428583 -526.030811474456 -0.000010460937 -526.030812752833 -0.000001278377 -526.030775679653 0.000037073181 -526.030775349812 0.000000329840 -526.030775798782 -0.000000448969 -526.030775808814 -0.000000010032 -526.030775816740 -0.000000007926 -526.030775817408 -0.000000000668 -526.030775817489 -0.000000000081 -526.030775817499 -0.000000000010 -526.030775817499 0.000000000000 -526.030775817 19 5.237551636460e+02 -2.262666847853e+03 6.977267947489e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24045864. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24036865. 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.20D-15 1.75D-09 XBig12= 6.32D+02 2.33D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.20D-15 1.75D-09 XBig12= 1.52D+02 4.49D+00. 54 vectors produced by pass 2 Test12= 5.20D-15 1.75D-09 XBig12= 7.71D-01 1.33D-01. 54 vectors produced by pass 3 Test12= 5.20D-15 1.75D-09 XBig12= 3.75D-04 2.94D-03. 40 vectors produced by pass 4 Test12= 5.20D-15 1.75D-09 XBig12= 3.32D-08 2.60D-05. 6 vectors produced by pass 5 Test12= 5.20D-15 1.75D-09 XBig12= 2.75D-12 1.80D-07. 1 vectors produced by pass 6 Test12= 5.20D-15 1.75D-09 XBig12= 3.39D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 263 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.457 -2.904 84.953 -0.004 0.021 39.926 349.950 -5.716 165.754 -0.002 0.063 58.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT400.500S 2017-07-12T19:28:21.000+02:00 -18.78954 -18.74112 -14.03861 -14.02654 -14.01836 -13.99793 -10.02291 -10.01472 -9.93312 -9.87545 -0.99143 -0.93592 -0.90942 -0.87376 -0.82264 -0.74978 -0.64890 -0.59991 -0.57058 -0.53458 -0.51643 -0.47547 -0.44574 -0.40611 -0.40046 -0.39585 -0.39002 -0.37696 -0.34416 -0.33512 -0.32313 -0.29289 -0.28932 -0.25290 -0.24526 -0.21056 -0.18380 -0.18048 -0.08131 0.00910 0.03170 0.04732 0.05763 0.06977 0.09138 0.12019 0.13377 0.15382 0.15726 0.17750 0.18626 0.19627 0.20789 0.23938 0.25368 0.25974 0.26431 0.29043 0.29366 0.29616 0.32984 0.33430 0.37531 0.39376 0.39681 0.40899 0.42672 0.44228 0.44987 0.45317 0.47545 0.49813 0.50498 0.50887 0.54718 0.60697 0.61092 0.61254 0.62139 0.67685 0.68092 0.68828 0.72101 0.76468 0.77212 0.80422 0.81014 0.87349 0.89876 0.91205 0.93717 0.93787 0.97134 0.98060 1.05698 1.08874 1.09029 1.13106 1.19296 1.28244 1.29640 1.39659 1.41679 1.47155 1.60202 1.72131 22.35021 22.35307 22.58296 22.65959 31.40957 31.45892 31.50388 31.54891 41.47345 41.55585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C H H H H H H H H -0.445271 -0.252214 -0.092046 -0.161074 -0.617768 -0.621416 0.058872 -0.747667 0.111792 0.288833 0.238900 0.238761 0.263091 0.343607 0.319263 0.309711 0.387534 0.377093 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N N C C C C -0.068178 -0.252214 -0.092046 -0.161074 0.045102 0.075829 0.058872 -0.006915 0.111792 0.288833 0.00000 2.19112360e+00 1.23725708e-01 9.79710033e-04 1.67457489e+02 -2.90361720e+00 8.49526965e+01 -4.39431613e-03 2.12177034e-02 3.99261072e+01 -4.3354 -2.6765 0.0010 0.0010 0.0011 6.7359 54.6454 65.1562 77.6166 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 54.6264 65.1288 77.6056 101.6735 124.3187 210.7669 264.6341 284.3984 311.1837 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