Gaussian 09 GINC-KIMIK2034 CBGUSER 000242574 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.08709999999996 0 1 AuxInfo=1/0/N:9,7,10,8,5,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3C3C3C3CC3C3HHHHHHHH/rB:;s1;;;s5;s5;s3s6;s5;s3s7;s2s4s6;s7;s8;s9;s9;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15366.inp" -scrdir="/scratch/" chk=000242574.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 3 11 8 10 11 18 19 6 7 9 8 11 10 12 13 14 15 16 17 1.2459 1.2176 1.3857 1.3953 1.3916 1.0044 1.0094 1.4029 1.4093 1.4879 1.3978 1.5046 1.3865 1.093 1.096 1.1002 1.0977 1.1077 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 8 11 11 18 6 6 7 5 5 8 5 5 10 3 3 6 5 5 5 14 14 15 3 3 7 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 8 10 10 18 19 19 7 9 9 8 11 11 10 12 12 6 13 13 14 15 16 15 16 16 7 17 17 4 6 6 120.7382 120.5363 118.7235 123.4256 119.8159 116.7565 117.3822 121.8173 120.8005 121.0659 120.3342 118.5817 121.1429 119.898 118.9588 120.8068 116.8406 122.3398 111.592 113.0099 111.3369 107.2846 106.7081 106.5473 120.8761 116.5424 122.5805 120.5285 124.3056 115.1608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 10 10 1 1 8 8 18 18 19 19 7 7 9 9 6 6 9 9 6 6 6 7 7 7 5 5 11 11 5 5 8 8 5 5 12 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 6 13 6 13 7 17 7 17 2 6 2 6 8 11 8 11 10 12 10 12 14 15 16 14 15 16 3 13 3 13 2 4 2 4 3 17 3 17 179.4818 -1.7905 -0.0038 178.7239 -179.8121 0.54 -0.3254 -179.9733 -179.4855 -0.2734 1.047 -179.7409 -0.5636 -178.9919 179.4392 1.0108 0.2352 -179.9791 -179.7675 0.0182 76.5593 -162.4276 -42.5542 -103.4379 17.5753 137.4486 0.4585 -178.1978 178.9138 0.2575 56.6307 -122.5478 -121.8363 58.9853 0.2077 179.8339 -179.58 0.0462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3254 LenP2D= 11775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.04D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00627 0.01572 0.01664 0.01717 0.01809 0.01848 0.02011 0.02014 0.02081 0.02096 0.02134 0.02148 0.04654 0.06967 0.07163 0.13849 0.15582 0.15982 0.15997 0.16009 0.16039 0.16076 0.16211 0.21963 0.23250 0.24241 0.24473 0.24977 0.25068 0.25791 0.29380 0.32598 0.33460 0.33812 0.33952 0.34117 0.34328 0.34444 0.34606 0.41260 0.42213 0.44591 0.45489 0.46112 0.46929 0.47064 0.48324 0.50024 0.64841 0.93994 RFO step: Lambda=-6.41807140D-07. 1 2 3 0.00268076 0.00000734 0.00000000 0.00000732 0.00000202 0.00000202 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.51957 2.39494 2.63293 2.63274 2.62116 1.92492 1.92773 2.70268 2.68241 2.85901 2.65763 2.86038 2.64230 2.06834 2.06211 2.08852 2.08501 2.08572 2.06094 2.10708 2.11467 2.06143 2.13552 2.06060 2.08242 2.02209 2.15225 2.10884 2.10495 2.11410 2.06328 2.13830 2.09033 2.05455 2.13075 1.98261 2.16895 1.95218 1.93073 1.93431 1.89323 1.84575 1.90506 2.10869 1.99721 2.17728 2.12672 2.14174 2.01471 3.13640 -0.04839 -0.00156 3.09684 3.14022 0.00192 -0.00502 3.13986 -3.00467 0.14440 0.03265 -3.10146 -0.01984 -3.11630 3.12440 0.02794 0.01364 -3.13078 -3.13053 0.00824 0.91285 3.02546 -1.14218 -2.22597 -0.11336 2.00219 0.01456 -3.07913 3.11231 0.01862 0.65339 -2.49575 -2.44411 0.68993 -0.00140 3.13654 -3.14023 -0.00228 0.00016 -0.00006 -0.00004 -0.00019 -0.00016 -0.00001 -0.00002 -0.00008 -0.00005 -0.00001 0.00000 -0.00006 0.00007 -0.00001 0.00001 -0.00006 0.00001 0.00003 -0.00002 -0.00008 0.00001 0.00008 -0.00002 0.00005 -0.00003 0.00006 0.00008 -0.00013 -0.00005 0.00014 -0.00010 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00008 0.00004 0.00000 0.00001 0.00006 -0.00003 -0.00004 0.00008 -0.00004 0.00001 0.00004 -0.00005 0.00006 0.00008 -0.00005 -0.00004 -0.00006 -0.00007 0.00006 0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00010 -0.00001 0.00005 0.00008 0.00003 0.00001 0.00002 0.00017 0.00004 0.00006 -0.00003 0.00019 -0.00009 0.00002 0.00001 0.00013 0.00001 -0.00012 0.00003 0.00005 -0.00004 -0.00002 -0.00005 0.00006 0.00004 -0.00004 0.00022 -0.00017 -0.00002 0.00048 -0.00044 0.00006 0.00002 -0.00008 0.00003 0.00005 -0.00008 -0.00008 -0.00006 0.00007 -0.00038 0.00051 -0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00022 -0.00018 0.00145 0.00146 -0.00084 -0.00083 -0.00112 -0.00139 0.00118 0.00091 -0.00047 -0.00051 -0.00019 -0.00023 0.00095 0.00037 0.00081 0.00022 -0.00062 -0.00066 -0.00047 -0.00051 0.00869 0.00811 0.00806 0.00854 0.00796 0.00791 -0.00025 -0.00027 0.00034 0.00032 0.00164 0.00168 0.00106 0.00111 -0.00046 -0.00015 -0.00042 -0.00011 0.00034 0.00000 -0.00010 -0.00047 -0.00040 -0.00003 -0.00007 -0.00040 -0.00015 -0.00004 0.00003 -0.00029 0.00026 -0.00004 0.00000 -0.00019 0.00001 0.00013 -0.00009 -0.00037 0.00009 0.00029 -0.00011 0.00031 -0.00013 0.00027 -0.00016 -0.00011 -0.00012 0.00001 0.00007 -0.00015 -0.00013 0.00028 -0.00012 -0.00011 0.00026 -0.00060 0.00025 -0.00002 0.00021 0.00017 0.00000 -0.00017 0.00036 -0.00020 0.00016 -0.00016 0.00000 0.00046 0.00111 -0.00107 -0.00043 -0.00092 -0.00082 0.00062 0.00072 -0.00062 -0.00017 0.00016 0.00062 -0.00044 0.00068 0.00050 0.00163 0.00001 0.00021 -0.00091 -0.00070 -0.00251 -0.00248 -0.00232 -0.00152 -0.00149 -0.00133 0.00100 0.00030 -0.00009 -0.00079 0.00049 0.00004 0.00160 0.00114 -0.00010 -0.00021 -0.00030 -0.00041 0.00025 -0.00001 -0.00005 -0.00039 -0.00036 -0.00001 -0.00005 -0.00023 -0.00011 0.00002 -0.00001 -0.00010 0.00018 -0.00002 0.00001 -0.00007 0.00002 0.00001 -0.00006 -0.00032 0.00005 0.00027 -0.00017 0.00036 -0.00010 0.00023 0.00006 -0.00028 -0.00014 0.00049 -0.00037 -0.00009 -0.00011 0.00020 -0.00009 -0.00006 0.00018 -0.00067 0.00019 0.00004 -0.00017 0.00068 -0.00005 -0.00016 0.00035 -0.00019 0.00013 0.00006 -0.00018 0.00191 0.00257 -0.00191 -0.00126 -0.00204 -0.00222 0.00180 0.00163 -0.00109 -0.00068 -0.00002 0.00039 0.00051 0.00106 0.00131 0.00185 -0.00061 -0.00044 -0.00138 -0.00122 0.00619 0.00564 0.00574 0.00702 0.00647 0.00657 0.00075 0.00004 0.00025 -0.00047 0.00213 0.00172 0.00266 0.00225 -0.00056 -0.00036 -0.00072 -0.00053 2.51982 2.39493 2.63288 2.63235 2.62079 1.92491 1.92768 2.70245 2.68230 2.85903 2.65762 2.86028 2.64248 2.06832 2.06212 2.08845 2.08503 2.08573 2.06088 2.10676 2.11472 2.06170 2.13535 2.06096 2.08232 2.02232 2.15231 2.10855 2.10481 2.11459 2.06291 2.13821 2.09022 2.05475 2.13066 1.98255 2.16913 1.95151 1.93092 1.93435 1.89305 1.84643 1.90502 2.10852 1.99757 2.17709 2.12684 2.14179 2.01452 3.13831 -0.04582 -0.00348 3.09558 3.13818 -0.00030 -0.00322 3.14149 -3.00576 0.14372 0.03263 -3.10107 -0.01933 -3.11524 3.12571 0.02979 0.01303 -3.13122 -3.13191 0.00703 0.91904 3.03110 -1.13644 -2.21895 -0.10689 2.00876 0.01532 -3.07909 3.11256 0.01815 0.65553 -2.49403 -2.44145 0.69218 -0.00196 3.13618 -3.14095 -0.00281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000054 0.009934 0.002681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.317444e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 3 11 8 10 11 18 19 6 7 9 8 11 10 12 13 14 15 16 17 1.3333 1.2673 1.3933 1.3932 1.3871 1.0186 1.0201 1.4302 1.4195 1.5129 1.4064 1.5136 1.3982 1.0945 1.0912 1.1052 1.1033 1.1037 1.0906 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 8 11 11 18 6 6 7 5 5 8 5 5 10 3 3 6 5 5 5 14 14 15 3 3 7 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 8 10 10 18 19 19 7 9 9 8 11 11 10 12 12 6 13 13 14 15 16 15 16 16 7 17 17 4 6 6 120.7269 121.1614 118.1114 122.3563 118.0637 119.3136 115.8573 123.3151 120.8274 120.605 121.1291 118.2171 122.5158 119.7671 117.7169 122.0828 113.5954 124.2716 111.8519 110.6224 110.8276 108.4738 105.7539 109.1521 120.8188 114.4319 124.749 121.8518 122.7125 115.4343 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 1 1 10 10 1 1 8 8 18 18 19 19 7 7 9 9 6 6 9 9 6 6 6 7 7 7 5 5 11 11 5 5 8 8 5 5 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 6 13 6 13 7 17 7 17 2 6 2 6 8 11 8 11 10 12 10 12 14 15 16 14 15 16 3 13 3 13 2 4 2 4 3 17 3 179.7024 -2.7724 -0.0895 177.4357 179.9213 0.1098 -0.2878 179.9007 -172.1551 8.2734 1.871 -177.7005 -1.1366 -178.5506 179.015 1.601 0.7813 -179.3803 -179.3662 0.4722 52.3027 173.3462 -65.4418 -127.5384 -6.4949 114.717 0.8344 -176.4209 178.3223 1.0669 37.4367 -142.9959 -140.0374 39.53 -0.0804 179.7108 -179.922 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 144.08709999999996 AuxInfo=1/0/N:9,7,10,8,5,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3C3C3C3CC3C3HHHHHHHH/rB:;s1;;;s5;s5;s3s6;s5;s3s7;s2s4s6;s7;s8;s9;s9;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.707101 0.000000 1.245930 4.688930 0.000000 5.165633 2.267221 4.339510 0.000000 4.077277 3.089347 2.831359 3.543981 0.000000 3.557763 2.410669 2.420251 2.445513 1.402851 0.000000 3.553633 4.422434 2.419634 4.713035 1.409277 2.402623 0.000000 2.288489 3.463739 1.385652 3.024008 2.438322 1.397759 2.772842 0.000000 5.565075 3.081561 4.319165 3.974494 1.487859 2.526373 2.519351 3.810356 0.000000 2.294715 5.064365 1.395290 5.026781 2.435027 2.772155 1.386461 2.392733 3.796846 0.000000 4.784337 1.217590 3.781481 1.391555 2.522652 1.504587 3.795129 2.495948 2.947437 4.276154 0.000000 4.432124 5.189727 3.400791 5.633668 2.171744 3.401003 1.093049 3.865652 2.736001 2.141157 4.688434 0.000000 2.519240 3.676008 2.119584 2.918465 3.443662 2.189507 3.867958 1.095999 4.712971 3.369570 2.732602 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4.946048 0.000000 6.234064 2.843302 4.922177 3.963408 2.180625 2.885203 3.330644 4.227669 1.105197 4.542410 2.947612 3.597900 5.042530 0.000000 6.177332 4.041352 4.869031 5.319801 2.163832 3.488089 2.638599 4.626371 1.103342 4.035414 4.125998 2.387635 5.632541 1.792098 0.000000 6.201729 2.583899 4.892593 4.420032 2.166698 2.951037 3.245459 4.255002 1.103717 4.467523 3.084265 3.473204 5.077254 1.761258 1.798500 0.000000 2.538507 6.200462 2.094582 6.085549 3.482142 3.885205 2.209724 3.345227 4.758599 1.090603 5.395369 2.529985 4.175903 5.485917 4.763835 5.387628 0.000000 4.583244 3.240344 3.922759 1.018625 3.907365 2.636129 4.813734 2.679837 4.709529 4.827023 2.115143 5.820597 2.358776 4.418714 5.680709 5.046699 5.796619 0.000000 6.032535 2.542107 5.258047 1.020110 4.553960 3.387230 5.756447 3.881901 4.915620 6.046854 2.072651 6.694706 3.588605 4.492846 5.990243 4.931454 7.095218 1.759459 0.000000 1.7176745 0.8845401 0.6089096 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3253 LenP2D= 11719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.19D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.502403297926 -530.557525170901 -0.055121872975 -530.540949163057 0.016576007844 -530.190431975451 0.350517187606 -530.190393797043 0.000038178407 -530.201543088369 -0.011149291325 -530.634616663805 -0.433073575436 -530.750879103327 -0.116262439522 -530.772215801076 -0.021336697749 -530.783345507832 -0.011129706756 -530.785659290036 -0.002313782204 -530.785939550322 -0.000280260286 -530.785989767621 -0.000050217299 -530.785995593021 -0.000005825400 -530.785995763507 -0.000000170486 -530.785995799834 -0.000000036326 -530.785995800798 -0.000000000964 -530.785995800924 -0.000000000126 -530.785995800957 -0.000000000033 -530.785995800952 0.000000000005 -530.785995801 20 5.290459679697e+02 -2.424326528091e+03 7.723801065299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.95048272e-01 -6.95499575e-01 1.15073862e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.069627814 0.065379355 0.005488980 0.041424975 -0.017990371 -0.053996114 0.045590046 -0.048598385 -0.003693941 -0.005745450 0.000013448 -0.001401607 -0.002168412 -0.011803661 -0.003995844 0.000392472 0.009613638 0.002972258 0.000618198 -0.002184722 -0.000142117 0.014926304 0.001073228 0.000874119 0.016120226 -0.008334000 -0.007106923 -0.005260139 -0.009262517 -0.000741464 -0.027197054 0.020391175 0.048534685 -0.000938353 -0.000483608 0.000096927 -0.006122786 -0.002688829 0.000118635 0.002649382 -0.001021417 0.004469582 -0.004434028 -0.002749999 0.000469091 -0.001674783 0.000102297 0.002424628 0.002375753 0.006399709 0.000276370 -0.011105335 0.000381127 0.009149044 0.010176797 0.001763530 -0.003796310 0.069627814 0.020338350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -530.799812347439 -530.800838757309 -0.001026409870 -530.800745459390 0.000093297918 -530.800841612264 -0.000096152874 -530.800848306640 -0.000006694376 -530.800907430371 -0.000059123731 -530.800906069379 0.000001360992 -530.800907660440 -0.000001591061 -530.800907650674 0.000000009767 -530.800907666636 -0.000000015962 -530.800907667158 -0.000000000522 -530.800907667258 -0.000000000100 -530.800907667260 -0.000000000002 -530.800907667270 -0.000000000010 -530.800907667 14 5.283902442717e+02 -2.408439800890e+03 7.648883736488e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -18.751213 -18.743943 -14.138764 -14.040169 -10.027252 -9.963255 -9.960416 -9.952382 -9.947462 -9.938730 -9.900847 -1.008624 -0.963837 -0.847558 -0.831617 -0.750999 -0.734093 -0.657686 -0.631415 -0.581520 -0.551531 -0.513176 -0.489638 -0.471491 -0.453466 -0.427499 -0.419084 -0.397008 -0.386886 -0.380372 -0.367912 -0.360997 -0.343943 -0.339872 -0.295152 -0.267886 -0.247571 -0.222148 -0.198980 -0.189748 -0.093021 -0.080545 -0.024139 0.045582 0.055137 0.075145 0.091836 0.093968 0.112973 0.120033 0.131479 0.148511 0.159780 0.161397 0.163369 0.169870 0.200971 0.211372 0.229071 0.248362 0.264724 0.265573 0.270218 0.288934 0.306578 0.319772 0.325803 0.332781 0.349866 0.359810 0.366510 0.370049 0.382267 0.388382 0.399573 0.411332 0.446014 0.453036 0.472498 0.503384 0.513495 0.532597 0.556274 0.575830 0.594643 0.613189 0.616057 0.638249 0.692672 0.719707 0.734948 0.788163 0.802359 0.829751 0.844605 0.868598 0.881489 0.906895 0.930785 0.941175 0.954795 0.957905 1.018079 1.062618 1.087511 1.093488 1.125274 1.156135 1.219270 1.278409 1.299207 1.344428 1.431988 1.649754 1.686905 22.276715 22.482336 22.526209 22.588206 22.626190 22.649473 22.719761 31.387910 31.422987 41.531067 41.544985 29.117445 29.119534 22.046221 22.045955 15.957601 15.953366 15.954460 15.953418 15.955938 15.954124 15.955769 2.320761 2.485917 2.117268 1.973725 1.916258 1.688433 1.615293 1.647274 1.479487 1.768283 1.475132 1.460201 1.448387 1.472282 1.339521 1.393362 2.185317 1.353721 1.413343 1.435719 1.872982 1.620234 1.306948 1.326907 1.241620 2.017889 2.378242 2.400960 2.025826 1.744349 1.860716 2.040745 1.437538 1.823003 1.850256 1.414785 1.295684 1.482708 1.483654 1.781183 1.686938 1.079551 1.632219 1.313553 1.465786 1.568795 1.314066 1.226535 1.252662 1.473047 1.543345 1.544853 1.526542 1.285450 2.138963 1.671822 2.476464 1.581069 1.798379 2.341370 1.740503 2.325664 1.916708 1.986190 1.999423 2.668272 2.337327 2.126711 2.039958 2.008937 2.396661 2.869989 2.905059 2.515706 2.390970 2.257381 2.212890 2.436366 2.280925 2.442427 2.789941 2.645576 2.397984 2.654195 2.903245 2.779924 2.918777 2.768549 2.963763 3.011510 2.963833 2.806225 2.768056 2.621826 2.573233 2.816887 2.831516 3.026301 3.379166 2.698583 2.805721 3.676596 5.059372 5.131070 57.411424 57.403989 57.398782 57.407506 57.391494 57.397637 57.387679 80.070755 80.075100 105.847416 105.844660 5.283902442717D+02 PT935.500S 2018-01-17T01:20:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.323945 -0.217450 0.070970 -0.621388 0.306554 0.176376 -0.313302 -0.381107 -0.816757 -0.231695 0.119103 0.243475 0.302416 0.236218 0.226683 0.281537 0.278976 0.328390 0.334946 0.00000 -9.96325 -9.96042 -9.95238 -9.94746 -9.93873 -9.90085 -1.00862 -0.96384 -0.84756 -0.83162 -0.75100 -0.73409 -0.65769 -0.63142 -0.58152 -0.55153 -0.51318 -0.48964 -0.47149 -0.45347 -0.42750 -0.41908 -0.39701 -0.38689 -0.38037 -0.36791 -0.36100 -0.34394 -0.33987 -0.29515 -0.26789 -0.24757 -0.22215 -0.19898 -0.18975 -0.09302 -0.08055 -0.02414 0.04558 0.05514 0.07514 0.09184 0.09397 0.11297 0.12003 0.13148 0.14851 0.15978 0.16140 0.16337 0.16987 0.20097 0.21137 0.22907 0.24836 0.26472 0.26557 0.27022 0.28893 0.30658 0.31977 0.32580 0.33278 0.34987 0.35981 0.36651 0.37005 0.38227 0.38838 0.39957 0.41133 0.44601 0.45304 0.47250 0.50338 0.51350 0.53260 0.55627 0.57583 0.59464 0.61319 0.61606 0.63825 0.69267 0.71971 0.73495 0.78816 0.80236 0.82975 0.84460 0.86860 0.88149 0.90690 0.93078 0.94117 0.95480 0.95790 1.01808 1.06262 1.08751 1.09349 1.12527 1.15614 1.21927 1.27841 1.29921 1.34443 1.43199 1.64975 1.68691 22.27671 22.48234 22.52621 22.58821 22.62619 22.64947 22.71976 31.38791 31.42299 41.53107 41.54499 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 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 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|19 H 1S|2S 1.13275 0.85895 0.97853 0.97033 1.06841 1.07739 1.14063 0.33978 0.34665 0.43662 1.13253 0.85918 0.97323 0.86947 1.15774 1.13869 1.07728 0.32001 0.38986 0.33732 1.15943 0.83079 0.86979 0.64188 0.99330 0.99828 1.01288 0.04556 0.05750 0.34936 1.15914 0.83130 0.82712 0.72969 1.01213 1.06940 1.05642 0.26174 0.35161 0.32204 1.17440 0.81398 0.75768 0.38953 0.91375 0.90015 0.75641 -0.08493 -0.14300 0.19508 1.17434 0.81390 0.75293 0.48284 0.89576 0.92044 0.79534 -0.05643 -0.17752 0.23755 1.17438 0.81405 0.75494 0.54128 0.91674 0.94213 0.76454 -0.02578 0.18908 0.24687 1.17432 0.81407 0.75574 0.51255 0.81696 0.96827 0.82203 0.07416 0.19998 0.21862 1.17418 0.81432 0.72355 0.72708 0.91141 0.88604 0.94013 0.17370 0.17812 0.24065 1.17436 0.81417 0.76541 0.46863 0.97588 0.81154 0.80925 0.15069 0.04269 0.20890 1.17455 0.81401 0.78991 0.27402 0.89669 0.79482 0.78873 0.13270 0.10219 0.09250 0.51252 0.24652 0.50852 0.18883 0.50616 0.25761 0.51156 0.27696 0.50245 0.22390 0.50786 0.20878 0.49037 0.17598 0.48677 0.17254 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.350047 -0.255311 0.041216 -0.620587 0.326949 0.160859 -0.318229 -0.356708 -0.769167 -0.221528 0.139879 0.240956 0.302651 0.236228 0.211488 0.273655 0.283354 0.333650 0.340692 0.00000 5.63386434e-01 -5.82564062e-01 9.02390676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4320 -1.4807 2.2936 3.0829 -75.4682 -56.7606 -63.6286 14.8851 8.7743 4.2067 -10.1824 8.5252 1.6572 14.8851 8.7743 4.2067 -11.9814 13.5574 -16.7626 17.2580 -6.7193 8.8634 -0.7426 16.6463 -1.9345 10.8688 -1465.7538 -727.3277 -136.1755 176.4697 79.2660 75.8806 -45.0936 5.4601 -55.4053 -344.6502 -252.6317 -143.4541 -4.6339 24.1958 16.6230 0 -530.8009077 4.431E-9 1.091E-4 -7.5703325,6.3382666,1.2320659,11.0667359,6.5234496,3.1276002 C01 [X(C7H8N2O2)] 0.5633864 -0.5825641 0.9023907 @ -0.000086257 0.000146807 -0.000101487 -0.000049116 0.000059714 0.000008985 0.000161849 -0.000437841 0.000291812 -0.000002242 -0.000157866 -0.000125525 -0.000033820 0.000220810 0.000027378 0.000099277 -0.000146069 -0.000016345 0.000067788 -0.000128971 -0.000033267 -0.000023445 0.000082556 -0.000122683 0.000012477 -0.000050930 0.000093314 -0.000084133 0.000330253 -0.000045869 -0.000001945 0.000098925 0.000067853 0.000029120 -0.000004846 0.000007940 -0.000009881 0.000006949 0.000020916 -0.000080813 0.000021222 -0.000003533 0.000014856 -0.000017667 -0.000024077 -0.000016141 -0.000015088 -0.000044943 0.000028496 -0.000052682 -0.000005215 0.000005907 0.000018756 -0.000019825 -0.000031976 0.000025969 0.000024573 144.08709999999996 AuxInfo=1/0/N:9,7,10,8,5,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3C3C3C3CC3C3HHHHHHHH/rB:;s1;;;s5;s5;s3s6;s5;s3s7;s2s4s6;s7;s8;s9;s9;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000242574 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:9,7,10,8,5,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3C3C3C3CC3C3HHHHHHHH/rB:;s1;;;s5;s5;s3s6;s5;s3s7;s2s4s6;s7;s8;s9;s9;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25110.inp" -scrdir="/scratch/" chk=000242574-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 000242574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 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 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 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 (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| 0.000439 0.000109 0.023980 0.007542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.199423e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 584.3602664160 126 296 126 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:9,7,10,8,5,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3C3C3C3CC3C3HHHHHHHH/rB:;s1;;;s5;s5;s3s6;s5;s3s7;s2s4s6;s7;s8;s9;s9;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.930114 0.000000 1.333302 4.810187 0.000000 5.081701 2.320657 4.262096 0.000000 4.208306 3.032177 2.875023 3.692208 0.000000 3.664112 2.443504 2.449608 2.453249 1.430198 0.000000 3.649748 4.401366 2.427364 4.813297 1.419471 2.414780 0.000000 2.370079 3.591385 1.393284 2.899476 2.464008 1.406355 2.766190 0.000000 5.720756 2.954125 4.387474 4.268909 1.512926 2.590617 2.550467 3.871354 0.000000 2.375084 5.120534 1.393185 5.043888 2.470577 2.796963 1.398248 2.389865 3.850014 0.000000 4.874526 1.267349 3.809414 1.387056 2.564152 1.513648 3.826029 2.506382 3.044042 4.308836 0.000000 4.512247 5.147196 3.399841 5.784770 2.180722 3.419816 1.094518 3.859949 2.760352 2.139313 4.733436 0.000000 2.516100 3.893621 2.085460 2.712380 3.478659 2.212908 3.853610 1.091220 4.795901 3.338862 2.770480 4.946047 0.000000 6.234064 2.843302 4.922176 3.963407 2.180624 2.885203 3.330644 4.227669 1.105197 4.542410 2.947612 3.597899 5.042529 0.000000 6.177331 4.041353 4.869030 5.319801 2.163832 3.488089 2.638598 4.626371 1.103341 4.035414 4.125998 2.387634 5.632540 1.792098 0.000000 6.201729 2.583900 4.892593 4.420032 2.166698 2.951038 3.245458 4.255002 1.103716 4.467523 3.084266 3.473204 5.077254 1.761257 1.798500 0.000000 2.538507 6.200463 2.094582 6.085550 3.482143 3.885206 2.209724 3.345226 4.758599 1.090603 5.395369 2.529985 4.175903 5.485917 4.763834 5.387628 0.000000 4.583244 3.240343 3.922759 1.018625 3.907365 2.636128 4.813734 2.679837 4.709530 4.827023 2.115143 5.820597 2.358776 4.418713 5.680709 5.046699 5.796619 0.000000 6.032535 2.542106 5.258047 1.020109 4.553960 3.387230 5.756446 3.881902 4.915621 6.046854 2.072650 6.694706 3.588606 4.492845 5.990242 4.931454 7.095218 1.759459 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:9,7,10,8,5,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3C3C3C3CC3C3HHHHHHHH/rB:;s1;;;s5;s5;s3s6;s5;s3s7;s2s4s6;s7;s8;s9;s9;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 1.7176746 0.8845400 0.6089096 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= 3403 NPrTT= 17646 LenC2= 3253 LenP2D= 11719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.19D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.513669808483 -530.504596988074 0.009072820409 -530.498972230547 0.005624757528 -529.985704873473 0.513267357073 -529.985709747612 -0.000004874138 -529.430964331876 0.554745415736 -530.071843430215 -0.640879098339 -530.074601120414 -0.002757690199 -530.784926121368 -0.710325000954 -530.776216724849 0.008709396519 -530.766231748846 0.009984976004 -530.800247403601 -0.034015654755 -530.800699817756 -0.000452414155 -530.800879853934 -0.000180036178 -530.800887581695 -0.000007727762 -530.800887879947 -0.000000298251 -530.800887927186 -0.000000047240 -530.800887932375 -0.000000005189 -530.800887933320 -0.000000000945 -530.800887933370 -0.000000000050 -530.800887933371 0.000000000000 -530.800887933 21 5.283902763866e+02 -2.408439717475e+03 7.648882867395e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33064464. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 4.70D+02 1.69D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 3.03D+02 3.82D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 2.44D+00 2.11D-01. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 1.43D-03 5.15D-03. 42 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 2.46D-07 4.74D-05. 5 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 3.92D-11 8.04D-07. 1 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 5.43D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 276 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.273 -11.153 114.990 0.788 -1.491 49.359 317.637 -84.931 270.738 6.990 -4.546 83.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT582.500S 2018-01-17T01:23:00.000+01:00 -18.75121 -18.74394 -14.13876 -14.04018 -10.02725 -9.96325 -9.96042 -9.95238 -9.94747 -9.93873 -9.90085 -1.00862 -0.96384 -0.84756 -0.83161 -0.75100 -0.73410 -0.65769 -0.63142 -0.58152 -0.55153 -0.51318 -0.48964 -0.47149 -0.45347 -0.42750 -0.41909 -0.39701 -0.38689 -0.38037 -0.36791 -0.36100 -0.34394 -0.33987 -0.29516 -0.26789 -0.24757 -0.22215 -0.19898 -0.18975 -0.09302 -0.08055 -0.02414 0.04558 0.05514 0.07515 0.09183 0.09396 0.11296 0.12003 0.13147 0.14851 0.15977 0.16140 0.16337 0.16987 0.20097 0.21135 0.22904 0.24836 0.26470 0.26553 0.27021 0.28895 0.30657 0.31977 0.32575 0.33278 0.34985 0.35980 0.36653 0.37000 0.38225 0.38834 0.39957 0.41130 0.44600 0.45303 0.47251 0.50339 0.51350 0.53259 0.55626 0.57583 0.59467 0.61318 0.61605 0.63826 0.69268 0.71974 0.73495 0.78819 0.80237 0.82978 0.84461 0.86860 0.88148 0.90690 0.93078 0.94115 0.95477 0.95791 1.01804 1.06262 1.08750 1.09348 1.12525 1.15614 1.21925 1.27838 1.29921 1.34442 1.43196 1.64975 1.68689 22.27671 22.48233 22.52621 22.58820 22.62618 22.64947 22.71976 31.38791 31.42298 41.53106 41.54499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.350039 -0.255289 0.041375 -0.620637 0.327065 0.160878 -0.318164 -0.356955 -0.769201 -0.221692 0.139892 0.240973 0.302674 0.236231 0.211490 0.273662 0.283355 0.333666 0.340714 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.350039 -0.255289 0.041375 0.053743 0.327065 0.160878 -0.077191 -0.054281 -0.047817 0.061663 0.139892 0.00000 -5.97559345e-01 3.25946558e-01 1.00385126e+00 1.34273434e+02 -1.11530579e+01 1.14990141e+02 7.87976121e-01 -1.49071330e+00 4.93589631e+01 -13.5197 -2.6054 -0.0007 -0.0006 -0.0001 6.0891 62.7293 104.0240 122.9930 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 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 62.7098 104.0217 122.9914 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