Gaussian 09 GINC-KIMIK2072 CBGUSER 000121931 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:12,11,5,8,7,10,6,9,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,12.1/rA:24OO1NN2CC3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s2s3s4;s4s7;s6;s10;s5;s5;s7;s8;s8;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10428.inp" -scrdir="/scratch/" chk=000121931.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 10 11 11 11 12 12 12 8 24 9 5 6 9 9 10 8 13 14 7 11 10 15 16 17 12 18 19 20 21 22 23 1.426 0.992 1.2123 1.4863 1.3868 1.4898 1.3903 1.3373 1.5378 1.123 1.1105 1.384 1.492 1.4281 1.0846 1.1085 1.1069 1.4904 1.1009 1.1021 1.1019 1.1004 1.0997 1.1053 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 8 5 5 6 9 3 3 3 8 8 13 3 3 7 6 6 10 1 1 1 5 5 16 2 2 3 4 4 7 6 6 6 18 18 19 10 10 10 21 21 22 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 24 6 9 9 10 8 13 14 13 14 14 7 11 11 10 15 15 5 16 17 16 17 17 3 4 4 7 12 12 18 19 20 19 20 20 21 22 23 22 23 23 111.2978 122.3899 116.5661 120.9419 121.3914 112.3335 107.3781 110.719 109.3779 110.6335 106.1478 118.728 119.9281 121.3409 120.0028 120.629 119.3663 113.3903 107.6578 103.1697 110.1 112.778 109.4187 116.0958 127.1255 116.7748 122.0593 117.6163 120.3243 112.2723 111.9209 111.7625 106.465 107.6624 106.3999 111.2074 111.4216 111.9966 107.7728 107.0026 107.1968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 24 24 24 6 6 6 9 9 9 5 5 9 9 5 5 6 6 10 10 9 9 3 3 3 13 13 13 14 14 14 3 3 11 11 3 3 3 7 7 7 6 6 15 15 4 4 4 7 7 7 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 5 16 17 8 13 14 8 13 14 7 11 7 11 2 4 2 4 2 3 7 12 1 16 17 1 16 17 1 16 17 10 15 10 15 18 19 20 18 19 20 4 12 4 12 21 22 23 21 22 23 -30.195 91.8533 -152.5003 -86.2149 153.4916 38.0276 90.1413 -30.1521 -145.6161 179.4517 -1.1731 3.2517 -177.373 0.3786 179.7094 176.7912 -3.8779 -178.3074 2.4463 -0.5105 179.3724 -56.9825 -177.6605 59.8163 62.1466 -58.5313 178.9454 178.7276 58.0497 -64.4736 -1.2036 179.3039 179.4303 -0.0622 -58.4763 -178.1439 62.6238 120.8823 1.2147 -118.0176 -0.2255 179.8948 179.2734 -0.6063 -118.5486 121.1899 1.1229 61.3364 -58.9251 -178.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4438 LenP2D= 15504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.10D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00329 0.00641 0.00880 0.01080 0.01292 0.01505 0.01649 0.01955 0.01988 0.02169 0.02745 0.04620 0.05195 0.05965 0.06699 0.06872 0.07138 0.07323 0.07403 0.07468 0.09635 0.11713 0.12910 0.14490 0.15507 0.15641 0.15994 0.16006 0.16012 0.16038 0.16187 0.19653 0.21126 0.22266 0.23585 0.24516 0.24628 0.25084 0.25418 0.26359 0.28870 0.29409 0.31568 0.32615 0.32694 0.32956 0.33105 0.33139 0.33342 0.33452 0.33479 0.33568 0.33665 0.33780 0.34118 0.35517 0.40200 0.43842 0.45861 0.47623 0.48041 0.51012 0.55531 0.74970 0.81927 RFO step: Lambda=-2.44889667D-06. 1 2 3 0.00247369 0.00000337 0.00000000 0.00000262 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.73851 1.90083 2.40228 2.82055 2.62653 2.74806 2.62862 2.54667 2.94323 2.08785 2.07924 2.63618 2.85451 2.71132 2.06290 2.08831 2.10564 2.85463 2.09035 2.08060 2.08812 2.09168 2.08880 2.07892 1.86176 2.13990 2.02926 2.11349 2.09229 1.99667 1.87745 1.88196 1.88278 1.93009 1.89190 2.06592 2.09240 2.12485 2.08286 2.09258 2.10724 1.96991 1.84748 1.95766 1.89859 1.90150 1.88551 2.06695 2.15192 2.06430 2.13333 2.04547 2.10437 1.95348 1.91097 1.95402 1.87816 1.87797 1.88643 1.93054 1.94249 1.91381 1.87147 1.89339 1.91109 0.74327 2.81815 -1.41270 -1.82558 2.36645 0.32935 1.28110 -0.81005 -2.84715 -3.09062 0.04481 0.08753 -3.06023 -0.14210 2.99335 2.96515 -0.18258 -3.00537 0.14268 -0.01513 3.12087 -1.61390 2.62436 0.57282 0.47427 -1.57066 2.66099 2.54046 0.49553 -1.55600 0.04221 -3.13292 -3.09310 0.01496 -1.16920 3.03289 0.94111 1.96600 -0.11508 -2.20687 -0.08237 3.06500 3.09305 -0.04277 -1.94966 2.25497 0.13779 1.18644 -0.89211 -3.00929 0.00054 -0.00014 0.00006 -0.00035 -0.00035 0.00015 -0.00016 0.00009 -0.00019 0.00000 0.00003 0.00013 0.00020 -0.00012 -0.00002 0.00002 -0.00007 0.00021 0.00000 -0.00002 -0.00005 -0.00001 0.00000 -0.00005 0.00030 0.00033 -0.00038 0.00005 -0.00010 -0.00024 0.00010 0.00011 -0.00007 0.00013 -0.00002 0.00000 0.00007 -0.00007 -0.00006 0.00002 0.00004 -0.00016 0.00009 -0.00003 0.00003 0.00009 -0.00001 -0.00036 0.00034 0.00002 0.00009 -0.00007 -0.00002 -0.00009 -0.00007 0.00000 0.00008 0.00003 0.00007 -0.00007 -0.00005 -0.00007 0.00002 0.00010 0.00008 -0.00002 -0.00001 0.00001 -0.00014 0.00003 -0.00006 -0.00015 0.00002 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00011 0.00008 0.00002 0.00003 0.00000 -0.00006 0.00004 0.00000 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00005 0.00001 0.00003 0.00001 0.00003 -0.00003 0.00003 0.00001 -0.00005 0.00001 -0.00001 0.00070 -0.00003 -0.00007 -0.00001 -0.00003 0.00008 0.00030 -0.00029 -0.00049 0.00001 0.00002 -0.00002 0.00027 0.00011 0.00000 0.00017 -0.00019 0.00037 0.00005 0.00002 -0.00012 0.00000 0.00003 -0.00005 -0.00007 0.00045 -0.00053 0.00013 -0.00020 0.00044 -0.00019 0.00014 -0.00027 0.00000 -0.00015 0.00000 0.00013 -0.00013 -0.00012 0.00021 -0.00009 0.00041 0.00041 -0.00083 -0.00057 0.00059 -0.00005 -0.00016 0.00010 0.00006 0.00035 0.00013 -0.00048 -0.00034 -0.00030 0.00023 0.00019 0.00012 0.00012 -0.00013 -0.00024 -0.00007 -0.00005 0.00033 0.00018 -0.00278 -0.00298 -0.00323 -0.00287 -0.00267 -0.00247 -0.00132 -0.00111 -0.00091 0.00121 0.00068 -0.00040 -0.00094 0.00027 -0.00019 0.00181 0.00134 -0.00182 -0.00133 0.00040 -0.00037 0.00261 0.00221 0.00226 0.00245 0.00205 0.00210 0.00210 0.00171 0.00176 -0.00056 -0.00030 -0.00001 0.00025 -0.00089 -0.00071 -0.00081 -0.00144 -0.00126 -0.00136 0.00059 0.00137 0.00032 0.00111 -0.00025 0.00006 0.00004 -0.00100 -0.00069 -0.00071 0.00074 -0.00028 -0.00022 -0.00048 -0.00076 0.00125 -0.00040 0.00017 -0.00040 0.00007 0.00014 0.00024 0.00046 -0.00035 -0.00006 -0.00010 -0.00008 0.00045 -0.00002 -0.00007 -0.00011 -0.00007 0.00000 -0.00010 0.00094 -0.00022 0.00033 -0.00007 0.00001 0.00016 0.00061 -0.00003 -0.00039 -0.00018 -0.00016 0.00030 -0.00003 -0.00027 -0.00015 0.00003 0.00013 -0.00043 -0.00056 0.00008 0.00039 0.00040 0.00013 -0.00046 0.00051 -0.00004 0.00028 -0.00023 -0.00004 -0.00055 -0.00022 -0.00002 0.00036 0.00003 0.00046 -0.00055 -0.00024 -0.00015 -0.00009 0.00064 0.00043 0.00102 0.00090 0.00077 -0.00102 -0.00106 -0.00117 -0.00009 -0.00013 -0.00024 0.00010 0.00043 -0.00088 -0.00055 0.00086 0.00110 0.00177 0.00201 -0.00118 -0.00143 -0.00021 0.00047 -0.00138 -0.00068 -0.00128 -0.00078 -0.00008 -0.00068 -0.00131 -0.00062 -0.00122 -0.00078 -0.00047 -0.00112 -0.00081 -0.00368 -0.00363 -0.00404 -0.00333 -0.00329 -0.00370 0.00135 0.00065 0.00105 0.00034 -0.00124 -0.00061 -0.00088 -0.00056 0.00007 -0.00021 0.00144 -0.00032 -0.00029 -0.00049 -0.00079 0.00133 -0.00010 -0.00012 -0.00089 0.00007 0.00016 0.00022 0.00073 -0.00024 -0.00007 0.00007 -0.00028 0.00082 0.00003 -0.00005 -0.00023 -0.00007 0.00003 -0.00014 0.00086 0.00023 -0.00021 0.00005 -0.00018 0.00059 0.00042 0.00011 -0.00066 -0.00018 -0.00031 0.00030 0.00010 -0.00040 -0.00027 0.00024 0.00004 -0.00001 -0.00014 -0.00076 -0.00018 0.00098 0.00008 -0.00062 0.00061 0.00001 0.00063 -0.00010 -0.00053 -0.00090 -0.00052 0.00022 0.00055 0.00015 0.00057 -0.00068 -0.00049 -0.00022 -0.00014 0.00097 0.00061 -0.00176 -0.00207 -0.00247 -0.00389 -0.00373 -0.00363 -0.00141 -0.00124 -0.00115 0.00132 0.00111 -0.00128 -0.00148 0.00113 0.00091 0.00357 0.00335 -0.00299 -0.00276 0.00018 0.00010 0.00123 0.00153 0.00098 0.00167 0.00197 0.00142 0.00079 0.00109 0.00054 -0.00134 -0.00077 -0.00113 -0.00057 -0.00456 -0.00434 -0.00485 -0.00477 -0.00455 -0.00506 0.00194 0.00202 0.00137 0.00145 -0.00149 -0.00055 -0.00085 -0.00156 -0.00062 -0.00092 2.73995 1.90052 2.40198 2.82006 2.62574 2.74939 2.62853 2.54655 2.94234 2.08793 2.07940 2.63640 2.85524 2.71109 2.06283 2.08838 2.10536 2.85545 2.09037 2.08055 2.08789 2.09161 2.08883 2.07877 1.86262 2.14013 2.02905 2.11354 2.09210 1.99727 1.87787 1.88206 1.88212 1.92992 1.89158 2.06622 2.09250 2.12445 2.08260 2.09283 2.10728 1.96990 1.84734 1.95690 1.89841 1.90249 1.88559 2.06632 2.15253 2.06431 2.13396 2.04536 2.10385 1.95258 1.91044 1.95424 1.87872 1.87813 1.88701 1.92986 1.94200 1.91359 1.87133 1.89436 1.91170 0.74152 2.81607 -1.41516 -1.82947 2.36273 0.32572 1.27969 -0.81129 -2.84830 -3.08930 0.04592 0.08626 -3.06171 -0.14097 2.99426 2.96873 -0.17923 -3.00837 0.13992 -0.01495 3.12097 -1.61267 2.62589 0.57380 0.47594 -1.56869 2.66241 2.54125 0.49663 -1.55546 0.04087 -3.13369 -3.09423 0.01440 -1.17377 3.02855 0.93626 1.96123 -0.11964 -2.21192 -0.08043 3.06702 3.09442 -0.04132 -1.95115 2.25442 0.13695 1.18488 -0.89274 -3.01021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000545 0.000122 0.008356 0.002473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.446223e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 10 11 11 11 12 12 12 8 24 9 5 6 9 9 10 8 13 14 7 11 10 15 16 17 12 18 19 20 21 22 23 1.4492 1.0059 1.2712 1.4926 1.3899 1.4542 1.391 1.3476 1.5575 1.1048 1.1003 1.395 1.5105 1.4348 1.0916 1.1051 1.1143 1.5106 1.1062 1.101 1.105 1.1069 1.1053 1.1001 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 8 5 5 6 9 3 3 3 8 8 13 3 3 7 6 6 10 1 1 1 5 5 16 2 2 3 4 4 7 6 6 6 18 18 19 10 10 10 21 21 22 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 24 6 9 9 10 8 13 14 13 14 14 7 11 11 10 15 15 5 16 17 16 17 17 3 4 4 7 12 12 18 19 20 19 20 20 21 22 23 22 23 23 106.671 122.6073 116.268 121.0939 119.8792 114.4009 107.5697 107.8282 107.8756 110.5863 108.3978 118.3684 119.8857 121.7449 119.3394 119.8962 120.7361 112.8674 105.853 112.1654 108.7814 108.9482 108.0317 118.4273 123.2962 118.2755 122.2309 117.1966 120.5718 111.9261 109.4903 111.9574 107.6109 107.6 108.0847 110.6118 111.2966 109.6531 107.2271 108.4831 109.4974 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 24 24 24 6 6 6 9 9 9 5 5 9 9 5 5 6 6 10 10 9 9 3 3 3 13 13 13 14 14 14 3 3 11 11 3 3 3 7 7 7 6 6 15 15 4 4 4 7 7 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 5 16 17 8 13 14 8 13 14 7 11 7 11 2 4 2 4 2 3 7 12 1 16 17 1 16 17 1 16 17 10 15 10 15 18 19 20 18 19 20 4 12 4 12 21 22 23 21 22 42.5865 161.4679 -80.9417 -104.5979 135.5878 18.8705 73.4018 -46.4125 -163.1298 -177.0794 2.5672 5.0154 -175.3381 -8.1415 171.5066 169.8908 -10.4611 -172.1952 8.175 -0.867 178.8126 -92.4697 150.3645 32.8203 27.1734 -89.9923 152.4634 145.5576 28.3919 -89.1524 2.4182 -179.5031 -177.2214 0.8573 -66.9905 173.7719 53.9216 112.6438 -6.5939 -126.4441 -4.7192 175.6117 177.2187 -2.4504 -111.7073 129.2004 7.895 67.9779 -51.1144 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,11,5,8,7,10,6,9,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,12.1/rA:24OO1NN2CC3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s2s3s4;s4s7;s6;s10;s5;s5;s7;s8;s8;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.972289 0.000000 2.960401 2.297357 0.000000 4.310182 2.331739 2.453236 0.000000 2.477732 2.698522 1.486345 3.786952 0.000000 3.914713 3.559739 1.386774 2.830771 2.518069 0.000000 4.832878 4.026726 2.384053 2.419769 3.769212 1.384020 0.000000 1.425971 3.367458 2.512173 4.568756 1.537762 3.330274 4.533737 0.000000 3.200045 1.212278 1.489766 1.390282 2.531646 2.503409 2.819611 3.361403 0.000000 4.977773 3.519556 2.764896 1.337278 4.248635 2.435523 1.428124 5.027164 2.378662 0.000000 4.470976 4.788563 2.492749 4.322725 2.927721 1.492004 2.507923 3.512671 3.872856 3.816563 0.000000 6.311244 4.751513 4.255205 2.420175 5.738694 3.798363 2.531797 6.471603 3.723151 1.490368 5.039487 0.000000 2.769917 2.286947 2.113601 3.936095 1.122962 3.367964 4.469627 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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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85957 0.94232 0.88730 1.33162 0.98111 1.15343 0.51188 0.20662 0.42136 1.13239 0.85929 0.96581 0.83910 1.19212 1.17674 1.05973 0.32262 0.31289 0.37461 1.15930 0.83091 0.83075 0.74629 0.97072 0.98399 1.09545 0.13822 0.08647 0.38275 1.15971 0.83033 0.88625 0.72908 0.93769 1.12661 0.88429 -0.04163 0.22656 0.25987 1.17430 0.81422 0.73262 0.66045 0.75235 0.97252 0.91648 0.04924 0.24512 0.13370 1.17445 0.81406 0.77660 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0.4411 -9.0124 -423.1814 -352.1584 -181.6973 12.5554 3.7808 11.3181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,11,5,8,7,10,6,9,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,12.1/rA:24OO1NN2CC3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s2s3s4;s4s7;s6;s10;s5;s5;s7;s8;s8;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720234 0.000000 3.358485 2.343250 0.000000 4.754328 2.343586 2.442561 0.000000 2.505997 2.734385 1.492572 3.772127 0.000000 4.581117 3.605406 1.389902 2.839715 2.528920 0.000000 5.597453 4.070160 2.391733 2.436629 3.785881 1.395006 0.000000 1.449157 3.065193 2.564037 4.535190 1.557492 3.541594 4.729426 0.000000 3.428577 1.271229 1.454212 1.391008 2.502743 2.476740 2.805884 3.222070 0.000000 5.648663 3.545913 2.759048 1.347642 4.246323 2.442544 1.434771 5.121749 2.370395 0.000000 5.153214 4.844672 2.511137 4.350121 2.947901 1.510541 2.538730 3.838952 3.858724 3.846049 0.000000 7.055162 4.781490 4.268489 2.441090 5.753352 3.828449 2.558362 6.602368 3.736145 1.510603 5.094521 0.000000 2.537894 2.546981 2.108090 3.942619 1.104843 3.297449 4.414932 2.168607 2.648635 4.634096 3.847695 6.089767 0.000000 3.376389 3.797215 2.108080 4.518975 1.100285 2.606788 3.978632 2.200348 3.395265 4.735695 2.450723 6.217891 1.788477 0.000000 6.574406 5.158879 3.385779 3.415928 4.680337 2.157725 1.091638 5.599664 3.896293 2.202547 2.754753 2.785082 5.370505 4.693504 0.000000 2.048462 4.102752 3.437253 5.583384 2.180659 4.247493 5.539988 1.105084 4.267188 6.089843 4.182379 7.584790 2.696919 2.355899 6.320319 0.000000 2.135427 3.357989 2.642243 4.423375 2.189612 3.328929 4.388539 1.114258 3.294349 4.847095 3.617310 6.266504 3.046658 2.730932 5.172004 1.795854 0.000000 5.413937 5.180984 2.895284 4.864452 3.005083 2.180184 3.234239 4.122692 4.281316 4.452934 1.106164 5.698705 3.702612 2.220035 3.458517 4.307594 4.177969 0.000000 6.166307 5.708431 3.409310 4.839425 4.030544 2.145632 2.619179 4.852252 4.617098 4.049241 1.101006 5.056962 4.921004 3.542762 2.374563 5.188707 4.487025 1.781226 0.000000 4.736239 4.984807 2.809405 4.871380 2.864342 2.179670 3.311393 3.324765 4.179475 4.530275 1.104987 5.836901 3.901374 2.345137 3.581433 3.499674 2.977061 1.784312 1.785645 0.000000 7.449185 5.366749 4.800520 3.124089 6.284837 4.237155 2.925156 6.954534 4.341005 2.164328 5.388079 1.106869 6.757759 6.738956 2.922231 7.928354 6.450439 6.142365 5.211930 6.021443 0.000000 7.796753 5.545874 4.763819 3.232424 6.219562 4.133390 2.822852 7.236571 4.437192 2.171773 5.224129 1.105347 6.531264 6.532559 2.754347 8.155263 6.958732 5.698363 5.050442 6.103182 1.780910 0.000000 7.222974 4.730595 4.742568 2.506524 6.175046 4.583544 3.456967 6.982714 3.896640 2.147094 5.957995 1.100116 6.356284 6.768138 3.840799 8.018958 6.725299 6.508958 6.038100 6.667658 1.790946 1.801047 0.000000 1.005878 1.788782 3.010841 3.966250 2.537951 4.328074 5.168975 1.987005 2.695945 4.997165 5.174022 6.340360 2.418218 3.580778 6.207083 2.856752 2.517478 5.474729 6.157009 4.944857 6.787318 7.116208 6.403687 0.000000 1.5287229 0.6807274 0.4949542 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4422 LenP2D= 15381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -570.967505318256 -571.044429820313 -0.076924502057 -571.105482398476 -0.061052578163 -570.691359005398 0.414123393078 -571.241997197729 -0.550638192331 -571.265703176816 -0.023705979087 -571.269292908752 -0.003589731936 -571.269559042994 -0.000266134242 -571.269582882673 -0.000023839679 -571.269584807855 -0.000001925182 -571.269652845779 -0.000068037924 -571.269652921456 -0.000000075677 -571.269653047952 -0.000000126496 -571.269653116962 -0.000000069010 -571.269653135184 -0.000000018222 -571.269653135836 -0.000000000653 -571.269653135886 -0.000000000050 -571.269653135905 -0.000000000020 -571.269653135903 0.000000000002 -571.269653136 19 5.689649273139e+02 -2.782458440908e+03 9.176720959762e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36779872e-01 -2.63916408e+00 3.79002504e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006905974 0.022816872 -0.012412468 -0.041656427 0.062669923 0.015852445 0.005549582 -0.004939008 -0.001018845 -0.002199870 0.012468462 0.002980872 -0.002929460 0.001900877 0.011234371 -0.003555984 0.005164025 0.003675227 0.008211246 0.001031927 -0.002965512 -0.006490862 -0.006568846 -0.001206549 0.032871843 -0.062502278 -0.014733386 -0.007930190 -0.001439222 0.002365379 -0.003966404 -0.012425199 -0.001660202 0.013349015 0.009235317 -0.002226703 0.004727317 -0.006188469 -0.009052189 0.002481935 0.001717608 -0.004085468 0.001178422 -0.005074776 -0.001370019 -0.000793582 -0.007818811 0.005646532 -0.001667601 -0.004688669 0.005828431 -0.002284806 -0.000118145 0.002820100 0.002634931 0.003141457 -0.000053826 -0.003024219 0.000644347 -0.000238173 0.000716921 -0.003359686 -0.003247076 0.002042551 -0.004393670 0.001468821 -0.004941209 -0.001820670 0.001010817 0.000770875 0.000546634 0.001387422 0.062669923 0.013643328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -571.280395895166 -571.280424144667 -0.000028249501 -571.280415636977 0.000008507689 -571.280425062433 -0.000009425456 -571.280425423896 -0.000000361463 -571.280425435532 -0.000000011636 -571.280425436868 -0.000000001335 -571.280425436964 -0.000000000096 -571.280425436985 -0.000000000021 -571.280425436983 0.000000000002 -571.280425437 10 5.686361340400e+02 -2.764760731005e+03 9.089129172575e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746643 -18.728426 -14.081817 -14.005375 -10.032441 -9.998177 -9.977170 -9.955953 -9.948242 -9.936998 -9.928074 -9.904727 -0.976810 -0.905239 -0.904762 -0.856650 -0.755663 -0.708027 -0.692780 -0.654654 -0.596596 -0.590514 -0.554785 -0.507262 -0.482436 -0.457396 -0.426932 -0.419596 -0.414208 -0.407742 -0.402613 -0.391141 -0.388227 -0.380072 -0.360995 -0.354035 -0.346813 -0.345023 -0.312131 -0.286998 -0.266034 -0.226975 -0.220470 -0.213948 -0.198892 -0.095253 -0.051214 0.043848 0.055215 0.060828 0.070266 0.090886 0.093751 0.098559 0.103415 0.114892 0.117198 0.135610 0.144506 0.146058 0.154903 0.166280 0.176667 0.185713 0.203139 0.209612 0.219534 0.227572 0.233251 0.237534 0.251882 0.254965 0.263659 0.274063 0.277063 0.298928 0.313772 0.319185 0.325824 0.339745 0.348435 0.359329 0.370620 0.374913 0.385461 0.407087 0.420581 0.423802 0.441896 0.448439 0.460860 0.477377 0.514758 0.540299 0.542858 0.617267 0.628042 0.649972 0.667108 0.678685 0.691177 0.736267 0.785226 0.800285 0.816608 0.840669 0.852804 0.890528 0.891997 0.917419 0.926286 0.950834 0.962930 0.999853 1.021127 1.034764 1.048533 1.054459 1.061213 1.095645 1.123760 1.129678 1.142148 1.177602 1.223079 1.259700 1.282566 1.315435 1.415032 1.457998 1.679394 1.698163 22.323934 22.415211 22.475096 22.500234 22.582698 22.604666 22.621895 22.691103 31.465418 31.525373 41.527655 41.551278 29.117233 29.118266 22.045135 22.044760 15.958024 15.957069 15.956631 15.957166 15.960353 15.955280 15.953132 15.955110 2.233410 2.281057 2.418711 1.988049 1.707781 1.580625 1.525243 1.552560 1.767468 1.596743 1.651073 1.411212 1.284445 1.340317 1.293880 1.366422 1.344631 1.472039 1.074745 1.419172 1.249992 1.250849 1.408259 1.557144 1.350847 1.558042 1.503058 1.533908 2.079796 2.310207 1.960290 2.049594 2.218338 1.784066 1.861072 1.920908 1.319428 1.514124 1.458441 1.388875 1.127564 1.255109 1.778443 1.208460 1.245453 1.405021 1.157390 1.156182 1.264095 1.505701 1.145523 1.609665 1.924661 1.563249 1.754972 1.726922 1.509205 1.334554 1.231932 1.408867 1.602221 1.986149 1.122376 1.734255 1.837873 1.799302 1.750142 2.148672 2.209422 1.948035 1.757552 2.285680 2.280613 1.918814 2.224898 1.773287 2.287690 1.964368 2.122258 2.137746 2.251732 3.150840 3.066003 2.263845 2.283450 2.299403 2.208272 2.297281 2.279389 1.991435 2.712798 2.659803 2.596216 2.989968 2.842552 2.889698 2.902676 2.823903 2.986930 2.752569 2.774928 2.883674 2.648770 2.840898 2.804522 2.559496 2.658224 2.690376 2.683118 2.672856 2.813668 2.877140 2.764516 2.677755 2.911704 2.923871 3.981302 3.702305 5.014129 5.054016 57.406919 57.399908 57.409053 57.412358 57.387241 57.387106 57.385495 57.389959 80.073995 80.069936 105.850327 105.845291 5.686361340400D+02 PT2949.400S Tue Oct 3 06:55:07 2017 Mulliken charges: 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 O O N N C C C C C C C C H H H H H H H H H H H H -0.427489 -0.235292 -0.224848 0.001220 -0.451020 0.471943 -0.465580 -0.280222 0.009526 0.187142 -0.786337 -0.787503 0.274804 0.213778 0.248008 0.202425 0.204051 0.240683 0.251224 0.247979 0.235203 0.232196 0.267152 0.370957 0.00000 -9.99818 -9.97717 -9.95595 -9.94824 -9.93700 -9.92807 -9.90473 -0.97681 -0.90524 -0.90476 -0.85665 -0.75566 -0.70803 -0.69278 -0.65465 -0.59660 -0.59051 -0.55479 -0.50726 -0.48244 -0.45740 -0.42693 -0.41960 -0.41421 -0.40774 -0.40261 -0.39114 -0.38823 -0.38007 -0.36099 -0.35404 -0.34681 -0.34502 -0.31213 -0.28700 -0.26603 -0.22697 -0.22047 -0.21395 -0.19889 -0.09525 -0.05121 0.04385 0.05521 0.06083 0.07027 0.09089 0.09375 0.09856 0.10341 0.11489 0.11720 0.13561 0.14451 0.14606 0.15490 0.16628 0.17667 0.18571 0.20314 0.20961 0.21953 0.22757 0.23325 0.23753 0.25188 0.25496 0.26366 0.27406 0.27706 0.29893 0.31377 0.31918 0.32582 0.33974 0.34844 0.35933 0.37062 0.37491 0.38546 0.40709 0.42058 0.42380 0.44190 0.44844 0.46086 0.47738 0.51476 0.54030 0.54286 0.61727 0.62804 0.64997 0.66711 0.67869 0.69118 0.73627 0.78523 0.80028 0.81661 0.84067 0.85280 0.89053 0.89200 0.91742 0.92629 0.95083 0.96293 0.99985 1.02113 1.03476 1.04853 1.05446 1.06121 1.09564 1.12376 1.12968 1.14215 1.17760 1.22308 1.25970 1.28257 1.31544 1.41503 1.45800 1.67939 1.69816 22.32393 22.41521 22.47510 22.50023 22.58270 22.60467 22.62190 22.69110 31.46542 31.52537 41.52765 41.55128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74664 -18.72843 -14.08182 -14.00538 -10.03244 -9.99818 -9.97717 -9.95595 -9.94824 -9.93700 -9.92807 -9.90473 -0.97681 -0.90524 -0.90476 -0.85665 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13232 0.85952 0.94374 0.89887 1.16012 0.95250 1.33655 0.40082 0.21675 0.53409 1.13247 0.85926 0.96444 0.86893 1.18139 1.14399 1.06913 0.33529 0.32487 0.40904 1.15929 0.83092 0.83291 0.72832 0.98436 0.97965 1.09389 0.15176 0.06766 0.38547 1.15976 0.83027 0.89064 0.74182 0.93264 1.12459 0.87414 -0.06149 0.22276 0.28371 1.17433 0.81416 0.73719 0.65894 0.74685 0.97523 0.91524 0.03870 0.22080 0.15197 1.17448 0.81407 0.77566 0.27079 0.91338 0.86144 0.75826 -0.05071 -0.12799 0.16483 1.17426 0.81411 0.74303 0.53395 0.90034 0.92191 0.83697 0.09807 0.15461 0.26598 1.17442 0.81431 0.74367 0.59070 0.91671 0.76227 0.90256 0.16841 0.07702 0.14080 1.17449 0.81427 0.79133 0.24552 0.88542 0.82515 0.78559 0.09771 0.16905 0.17516 1.17452 0.81404 0.77938 0.35609 0.91735 0.89332 0.71235 -0.06655 0.04587 0.19783 1.17417 0.81431 0.72368 0.72344 0.93931 0.87027 0.93427 0.22890 0.16143 0.22176 1.17419 0.81430 0.72599 0.72211 0.86370 0.95296 0.92258 0.13819 0.25313 0.20137 0.50460 0.21447 0.51693 0.26400 0.51254 0.24078 0.51577 0.27004 0.51208 0.30168 0.50479 0.24476 0.50885 0.24177 0.50593 0.24143 0.50442 0.25935 0.50637 0.26540 0.50551 0.22755 0.45907 0.16512 Mulliken charges: 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 O O N N C C C C C C C C H H H H H H H H H H H H -0.435281 -0.288812 -0.214225 0.001161 -0.433412 0.445798 -0.443235 -0.290858 0.036317 0.175814 -0.791542 -0.768503 0.280926 0.219078 0.246682 0.214188 0.186241 0.250447 0.249378 0.252637 0.236230 0.228223 0.266940 0.375809 0.00000 1.17887334e+00 -3.10315792e+00 2.43347562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9964 -7.8874 0.6185 8.4601 -75.5605 -75.4121 -71.1357 7.1797 -4.8854 -0.0441 -1.5244 -1.3760 2.9004 7.1797 -4.8854 -0.0441 98.2562 -26.2502 7.2210 11.2393 -33.4017 7.2573 5.5665 4.1205 2.2284 -1.7035 -2069.6728 -873.2257 -152.1088 172.1634 -9.0625 36.9574 12.0443 35.5402 15.4592 -492.2041 -349.7770 -173.8020 20.8228 6.8643 20.0707 0 -571.2804254 4.795E-9 1.979E-4 -1.133343,-1.0230424,2.1563853,5.3379562,-3.632198,-0.032778 C01 [X(C8H12N2O2)] 1.1788733 -3.1031579 0.2433476 @ 0.000282141 0.000536239 0.000015939 -0.000256996 -0.000141251 0.000020971 -0.000249787 -0.000589682 -0.000045612 -0.000116160 0.000037425 0.000022372 0.000278955 0.000035518 -0.000087832 -0.000240788 0.000573338 0.000069258 0.000284276 0.000029763 -0.000029555 0.000159586 -0.000584095 0.000069511 0.000423327 0.000388950 -0.000106026 -0.000336801 -0.000278831 0.000086289 -0.000097429 -0.000381149 -0.000091179 0.000369154 0.000225221 -0.000094359 -0.000065635 0.000025173 -0.000030898 -0.000029021 -0.000018174 0.000021627 -0.000016138 0.000002363 0.000042887 -0.000010726 -0.000009361 0.000014670 -0.000047762 0.000091307 0.000036392 0.000012309 0.000063944 0.000026715 0.000023303 0.000070137 -0.000020302 0.000004641 0.000047258 0.000071301 -0.000046746 -0.000089544 0.000020705 -0.000040979 -0.000057783 -0.000015627 -0.000085174 -0.000037279 0.000015916 -0.000197550 0.000060513 -0.000013162 156.09779999999995 AuxInfo=1/0/N:12,11,5,8,7,10,6,9,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,12.1/rA:24OO1NN2CC3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s2s3s4;s4s7;s6;s10;s5;s5;s7;s8;s8;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000121931 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:12,11,5,8,7,10,6,9,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,12.1/rA:24OO1NN2CC3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s2s3s4;s4s7;s6;s10;s5;s5;s7;s8;s8;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11525.inp" -scrdir="/scratch/" chk=000121931-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000608 0.000205 0.087885 0.021089 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.097921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.9312380277 144 336 144 45 45 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,11,5,8,7,10,6,9,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,12.1/rA:24OO1NN2CC3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s2s3s4;s4s7;s6;s10;s5;s5;s7;s8;s8;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720234 0.000000 3.358485 2.343250 0.000000 4.754328 2.343586 2.442561 0.000000 2.505996 2.734384 1.492572 3.772127 0.000000 4.581117 3.605407 1.389902 2.839715 2.528920 0.000000 5.597453 4.070161 2.391733 2.436630 3.785881 1.395007 0.000000 1.449156 3.065193 2.564038 4.535190 1.557493 3.541594 4.729426 0.000000 3.428577 1.271230 1.454213 1.391008 2.502743 2.476740 2.805885 3.222070 0.000000 5.648663 3.545913 2.759048 1.347642 4.246322 2.442544 1.434771 5.121749 2.370395 0.000000 5.153214 4.844672 2.511137 4.350122 2.947901 1.510541 2.538730 3.838953 3.858724 3.846049 0.000000 7.055161 4.781490 4.268489 2.441091 5.753352 3.828449 2.558362 6.602369 3.736145 1.510604 5.094521 0.000000 2.537894 2.546982 2.108090 3.942619 1.104843 3.297449 4.414933 2.168606 2.648636 4.634096 3.847694 6.089768 0.000000 3.376388 3.797215 2.108080 4.518975 1.100285 2.606788 3.978632 2.200348 3.395265 4.735695 2.450723 6.217892 1.788477 0.000000 6.574406 5.158879 3.385778 3.415928 4.680337 2.157725 1.091637 5.599664 3.896293 2.202547 2.754753 2.785082 5.370505 4.693504 0.000000 2.048462 4.102752 3.437253 5.583384 2.180659 4.247493 5.539988 1.105084 4.267188 6.089843 4.182380 7.584791 2.696918 2.355898 6.320319 0.000000 2.135426 3.357989 2.642243 4.423375 2.189612 3.328929 4.388539 1.114258 3.294350 4.847095 3.617310 6.266505 3.046658 2.730932 5.172004 1.795855 0.000000 5.413936 5.180984 2.895283 4.864452 3.005083 2.180183 3.234238 4.122692 4.281316 4.452934 1.106164 5.698705 3.702611 2.220035 3.458517 4.307594 4.177969 0.000000 6.166307 5.708431 3.409310 4.839425 4.030544 2.145632 2.619179 4.852253 4.617098 4.049241 1.101007 5.056962 4.921004 3.542762 2.374563 5.188707 4.487025 1.781226 0.000000 4.736240 4.984807 2.809405 4.871380 2.864342 2.179670 3.311392 3.324766 4.179475 4.530275 1.104987 5.836900 3.901374 2.345138 3.581433 3.499674 2.977061 1.784312 1.785645 0.000000 7.449185 5.366749 4.800520 3.124089 6.284837 4.237156 2.925157 6.954534 4.341005 2.164328 5.388080 1.106869 6.757759 6.738957 2.922232 7.928354 6.450439 6.142365 5.211930 6.021443 0.000000 7.796753 5.545875 4.763819 3.232425 6.219561 4.133391 2.822853 7.236572 4.437192 2.171774 5.224129 1.105347 6.531264 6.532560 2.754348 8.155263 6.958732 5.698363 5.050442 6.103182 1.780910 0.000000 7.222974 4.730595 4.742568 2.506524 6.175046 4.583544 3.456967 6.982715 3.896640 2.147095 5.957995 1.100116 6.356284 6.768139 3.840799 8.018959 6.725299 6.508958 6.038100 6.667658 1.790946 1.801046 0.000000 1.005877 1.788782 3.010842 3.966250 2.537951 4.328074 5.168976 1.987004 2.695946 4.997165 5.174022 6.340361 2.418218 3.580777 6.207084 2.856751 2.517478 5.474729 6.157009 4.944857 6.787318 7.116209 6.403688 0.000000 C8H12N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,11,5,8,7,10,6,9,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,12.1/rA:24OO1NN2CC3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s2s3s4;s4s7;s6;s10;s5;s5;s7;s8;s8;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5287227 0.6807274 0.4949542 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= 4656 NPrTT= 23724 LenC2= 4422 LenP2D= 15381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -570.977425463173 -570.946378960084 0.031046503089 -570.997757426260 -0.051378466175 -570.645416952312 0.352340473948 -571.268408875087 -0.622991922776 -571.266775476261 0.001633398827 -571.279965429577 -0.013189953316 -571.280391252855 -0.000425823278 -571.280450598399 -0.000059345544 -571.280460575370 -0.000009976971 -571.280461548172 -0.000000972802 -571.280395223772 0.000066324400 -571.280394821443 0.000000402330 -571.280395446891 -0.000000625448 -571.280395460488 -0.000000013597 -571.280395493825 -0.000000033337 -571.280395494993 -0.000000001167 -571.280395495124 -0.000000000131 -571.280395495144 -0.000000000020 -571.280395495135 0.000000000009 -571.280395495 20 5.686362735882e+02 -2.764760981671e+03 9.089130745604e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 2.64D+02 8.28D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 1.14D+02 2.02D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 2.85D-01 7.06D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 1.19D-04 9.03D-04. 43 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 1.64D-08 1.43D-05. 5 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 3.41D-12 2.77D-07. 1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 6.02D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.969 1.716 116.416 6.335 2.295 64.877 260.529 23.391 240.125 19.336 8.991 104.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT828.300S Tue Oct 3 06:58:40 2017 -18.74664 -18.72843 -14.08182 -14.00536 -10.03243 -9.99818 -9.97716 -9.95595 -9.94824 -9.93700 -9.92807 -9.90473 -0.97681 -0.90524 -0.90476 -0.85665 -0.75566 -0.70803 -0.69278 -0.65465 -0.59660 -0.59051 -0.55478 -0.50726 -0.48243 -0.45739 -0.42693 -0.41959 -0.41421 -0.40774 -0.40261 -0.39114 -0.38822 -0.38007 -0.36099 -0.35403 -0.34681 -0.34502 -0.31213 -0.28700 -0.26603 -0.22697 -0.22046 -0.21395 -0.19889 -0.09525 -0.05121 0.04385 0.05522 0.06086 0.07028 0.09090 0.09376 0.09858 0.10343 0.11490 0.11721 0.13562 0.14450 0.14606 0.15490 0.16629 0.17668 0.18571 0.20317 0.20963 0.21953 0.22757 0.23326 0.23761 0.25189 0.25498 0.26368 0.27413 0.27715 0.29901 0.31381 0.31924 0.32583 0.33975 0.34844 0.35934 0.37062 0.37493 0.38547 0.40709 0.42058 0.42384 0.44187 0.44842 0.46086 0.47741 0.51477 0.54032 0.54287 0.61728 0.62805 0.64997 0.66710 0.67864 0.69118 0.73627 0.78524 0.80029 0.81662 0.84067 0.85281 0.89055 0.89199 0.91742 0.92630 0.95084 0.96295 0.99987 1.02113 1.03476 1.04855 1.05446 1.06122 1.09565 1.12376 1.12968 1.14215 1.17760 1.22313 1.25973 1.28256 1.31545 1.41504 1.45801 1.67939 1.69817 22.32394 22.41522 22.47510 22.50024 22.58270 22.60467 22.62190 22.69111 31.46541 31.52539 41.52765 41.55128 1-A. Mulliken charges: 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 O O N N C C C C C C C C H H H H H H H H H H H H -0.435285 -0.288865 -0.214509 0.000993 -0.433245 0.445792 -0.443333 -0.290787 0.036699 0.175927 -0.791516 -0.768447 0.280879 0.219035 0.246674 0.214155 0.186215 0.250444 0.249384 0.252626 0.236221 0.228209 0.266930 0.375803 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.059482 -0.288865 -0.214509 0.000993 0.066669 0.445792 -0.196659 0.109583 0.036699 0.175927 -0.039062 -0.037087 0.00000 1.48208494e+00 2.97688176e+00 -1.39213271e-01 1.45969054e+02 1.71580943e+00 1.16416048e+02 6.33495084e+00 2.29490917e+00 6.48770422e+01 -7.3567 -0.0006 0.0006 0.0009 4.4430 9.4390 50.9342 55.0740 64.6871 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.8131 55.0223 64.6791 145.8796 168.1249 190.1087 216.8145 231.2938 280.1614 290.2957 352.4052 377.9316 466.7740 491.5883 522.4255 553.7858 574.5742 608.9202 630.9940 700.6948 709.3245 767.9455 830.7142 846.1302 891.2809 951.4471 971.4331 1006.8035 1022.7372 1042.8889 1045.4050 1054.1266 1074.0023 1097.0433 1150.6270 1190.9113 1212.2014 1268.5824 1341.6716 1348.2811 1353.6611 1391.0905 1404.6632 1405.9985 1435.6169 1446.2294 1447.8864 1464.6953 1467.4009 1472.0187 1486.7907 1518.7660 1576.7492 1617.2772 2922.3413 2985.7826 2987.7481 3031.6533 3044.3237 3065.5366 3067.2614 3107.1839 3113.0926 3126.1199 3179.4817 3295.9265 1.9038 1.3928 4.8144 2.8910 2.9259 6.1715 4.5682 1.0794 3.2660 3.5066 4.4488 3.1915 2.5161 3.4890 5.0331 3.9606 3.5790 5.4257 3.4797 1.6171 1.8508 8.1576 1.2413 2.7372 2.6499 4.0650 2.2540 2.2956 1.4918 1.6748 1.6663 2.2649 2.8777 4.7274 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