Gaussian 09 GINC-KIMIK2031 CBGUSER 000121672 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.09649999999993 0 1 AuxInfo=1/0/N:13,10,8,9,11,12,7,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1/rA:20OO1NNN2N2NC3C3C3C3C3CHHHHHHH/rB:;;s1;;;;s3;s4s5s8;s3s5;s2s6s8;s4s6s7;s3;s10;s13;s13;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20802.inp" -scrdir="/scratch/" chk=000121672.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 10 13 13 13 4 20 11 8 10 13 9 12 9 10 11 12 12 18 19 9 11 14 15 16 17 1.3794 0.9727 1.2257 1.3657 1.3737 1.4433 1.3421 1.3936 1.3627 1.3185 1.394 1.3212 1.3755 1.0142 1.0141 1.3716 1.4388 1.0817 1.093 1.0928 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 10 1 1 9 9 11 12 12 18 3 3 9 4 4 5 3 3 5 2 2 6 4 4 6 3 3 3 15 15 16 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 20 10 13 13 9 12 12 10 12 18 19 19 9 11 11 5 8 8 5 14 14 6 8 8 6 7 7 15 16 17 16 17 17 102.0104 106.9588 127.4013 125.6398 123.2348 119.3626 117.4012 103.7301 121.1145 121.2891 121.1846 117.5262 104.4631 130.9269 124.61 128.509 118.9476 112.5434 112.3046 122.3152 125.3802 123.1015 123.8267 113.0717 124.8549 115.1064 120.0387 109.5174 108.454 108.4541 109.7817 109.7916 110.8083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 10 10 13 13 8 8 13 13 8 8 8 10 10 10 1 1 12 12 1 1 9 9 10 10 9 9 12 12 11 11 18 18 19 19 3 3 11 11 3 3 9 9 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 4 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 9 9 10 10 11 11 12 12 12 12 12 12 9 9 9 9 11 11 11 11 9 12 9 11 9 11 5 14 5 14 15 16 17 15 16 17 5 8 5 8 6 7 6 7 4 8 3 14 2 8 4 7 4 6 4 6 4 5 4 5 2 6 2 6 -91.4787 88.9516 -0.0184 179.9724 -179.9859 0.0049 0.0016 -179.9843 179.9698 -0.0161 -179.9859 -60.1962 60.2122 0.0523 119.8421 -119.7495 0.326 -179.6548 179.9036 -0.0772 179.6599 -0.3545 0.0653 -179.949 179.9895 -0.0287 0.0161 -179.9986 -179.9602 -0.0631 0.01 -179.9749 0.1297 -179.8839 -179.9842 0.0022 -179.9864 0.0299 0.0221 -179.9617 -0.0439 -179.9402 179.9453 0.049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4030 LenP2D= 14379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00142 0.00437 0.00807 0.01062 0.01377 0.01720 0.01990 0.02072 0.02283 0.02365 0.02810 0.03796 0.04922 0.05515 0.07538 0.07842 0.13366 0.14845 0.15945 0.16131 0.16888 0.17533 0.18328 0.21335 0.23078 0.24319 0.24815 0.25029 0.25438 0.25798 0.26015 0.28178 0.34083 0.34691 0.34908 0.35800 0.38310 0.39570 0.41878 0.43130 0.45286 0.45329 0.45581 0.46508 0.47278 0.49377 0.50882 0.52310 0.53038 0.56702 0.58174 0.61213 0.89816 RFO step: Lambda=-1.95707167D-07. 1 2 0.00078140 0.00000079 0.00000099 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.73972 1.89584 2.40661 2.66049 2.62063 2.78994 2.60869 2.63591 2.61070 2.57986 2.68123 2.52960 2.59370 1.92250 1.92030 2.64597 2.77709 2.05392 2.08454 2.08275 2.08430 1.80186 1.86897 2.18117 2.23304 2.10451 2.10532 2.07336 1.79577 2.15893 2.11448 2.04411 2.12459 1.81051 2.34001 2.13266 2.20793 2.09210 1.98316 1.96636 2.14573 2.17110 2.14709 2.16118 1.97492 2.13440 2.02815 2.12063 1.92675 1.87437 1.92753 1.91088 1.91265 1.91123 -0.00621 3.13578 -0.00048 -3.13996 -3.14129 0.00240 0.00049 -3.14139 3.14127 -0.00060 -2.07956 0.00262 2.08568 1.06297 -3.13803 -1.05497 0.00202 -3.14117 -3.13996 0.00003 3.14129 -0.00094 0.00009 3.14105 3.14002 -0.00006 -0.00026 -3.14157 3.14159 0.00018 -0.00020 -3.14113 0.00118 -3.14104 3.14137 -0.00085 -3.13984 0.00035 -0.00004 3.14015 -0.00229 3.13912 -3.14147 -0.00006 0.00011 0.00002 -0.00004 -0.00007 0.00002 0.00005 0.00000 -0.00004 -0.00001 0.00003 -0.00003 -0.00005 -0.00001 -0.00001 0.00000 -0.00006 -0.00006 -0.00001 -0.00005 0.00013 0.00002 0.00003 -0.00002 -0.00008 0.00009 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00007 -0.00007 -0.00004 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00004 0.00013 -0.00004 0.00004 -0.00002 0.00007 -0.00007 0.00010 0.00003 -0.00002 0.00001 0.00002 0.00004 0.00012 0.00001 0.00004 0.00003 0.00000 0.00001 -0.00002 0.00017 -0.00014 -0.00002 -0.00001 0.00003 0.00000 0.00003 0.00008 0.00007 -0.00015 0.00002 0.00003 -0.00005 -0.00001 0.00003 -0.00002 0.00002 -0.00009 0.00007 -0.00008 0.00010 -0.00002 -0.00002 0.00002 0.00000 0.00015 -0.00002 -0.00018 0.00012 0.00001 -0.00007 0.00117 0.00116 -0.00003 -0.00022 -0.00031 -0.00049 -0.00002 0.00004 0.00027 0.00033 -0.00211 -0.00189 -0.00210 -0.00244 -0.00223 -0.00243 -0.00021 0.00012 -0.00020 0.00013 -0.00003 0.00025 -0.00004 0.00024 0.00022 -0.00009 0.00007 0.00001 0.00016 0.00020 -0.00014 -0.00044 -0.00043 -0.00015 -0.00034 -0.00006 -0.00021 0.00008 -0.00006 0.00024 0.00015 0.00011 -0.00007 -0.00010 0.00028 0.00000 -0.00004 -0.00009 -0.00007 0.00013 -0.00004 -0.00003 -0.00006 0.00014 -0.00010 -0.00008 -0.00002 -0.00003 -0.00001 -0.00014 -0.00016 -0.00003 -0.00016 0.00024 0.00009 0.00017 -0.00003 -0.00033 0.00036 -0.00001 -0.00002 0.00003 -0.00018 -0.00007 -0.00016 -0.00011 0.00027 -0.00001 -0.00012 0.00013 -0.00002 -0.00012 0.00015 0.00006 0.00012 -0.00018 -0.00001 0.00001 0.00001 0.00003 -0.00007 0.00004 0.00021 -0.00026 -0.00004 0.00003 0.00026 -0.00022 0.00189 0.00103 0.00032 -0.00036 -0.00052 -0.00120 -0.00026 -0.00016 0.00062 0.00071 0.00126 0.00126 0.00082 0.00024 0.00025 -0.00020 -0.00051 -0.00041 0.00034 0.00044 0.00005 0.00049 -0.00080 -0.00036 0.00024 0.00015 0.00007 -0.00003 0.00012 0.00011 0.00052 0.00005 -0.00056 -0.00012 -0.00035 0.00009 -0.00038 -0.00030 0.00019 0.00027 0.00031 0.00032 -0.00047 -0.00046 0.00027 0.00004 -0.00008 -0.00012 0.00006 0.00008 0.00000 -0.00005 0.00001 0.00007 0.00000 -0.00005 -0.00004 -0.00002 0.00001 -0.00010 -0.00004 -0.00002 -0.00012 0.00027 0.00008 0.00018 -0.00005 -0.00017 0.00022 -0.00002 -0.00003 0.00005 -0.00017 -0.00004 -0.00008 -0.00004 0.00012 0.00002 -0.00009 0.00008 -0.00004 -0.00009 0.00013 0.00008 0.00003 -0.00011 -0.00009 0.00010 -0.00001 0.00000 -0.00005 0.00004 0.00036 -0.00029 -0.00022 0.00015 0.00027 -0.00029 0.00306 0.00219 0.00028 -0.00057 -0.00083 -0.00169 -0.00028 -0.00012 0.00088 0.00104 -0.00085 -0.00063 -0.00128 -0.00220 -0.00198 -0.00263 -0.00072 -0.00029 0.00014 0.00057 0.00002 0.00074 -0.00084 -0.00012 0.00047 0.00006 0.00014 -0.00002 0.00028 0.00031 0.00038 -0.00038 -0.00099 -0.00027 -0.00069 0.00003 -0.00060 -0.00022 0.00013 0.00051 0.00045 0.00043 -0.00053 -0.00056 2.73999 1.89588 2.40653 2.66037 2.62069 2.79002 2.60869 2.63586 2.61071 2.57993 2.68124 2.52955 2.59366 1.92249 1.92031 2.64587 2.77704 2.05390 2.08442 2.08302 2.08438 1.80203 1.86892 2.18100 2.23326 2.10448 2.10529 2.07342 1.79560 2.15890 2.11440 2.04407 2.12471 1.81053 2.33992 2.13274 2.20789 2.09201 1.98329 1.96644 2.14576 2.17099 2.14700 2.16128 1.97491 2.13441 2.02811 2.12067 1.92711 1.87409 1.92732 1.91103 1.91292 1.91094 -0.00315 3.13797 -0.00019 -3.14054 3.14106 0.00072 0.00021 -3.14151 -3.14103 0.00044 -2.08041 0.00199 2.08441 1.06077 -3.14001 -1.05760 0.00130 -3.14145 -3.13983 0.00060 3.14130 -0.00020 -0.00075 3.14093 3.14048 -0.00001 -0.00012 -3.14159 -3.14131 0.00049 0.00017 -3.14151 0.00020 -3.14131 3.14068 -0.00082 -3.14044 0.00013 0.00009 3.14066 -0.00184 3.13954 3.14119 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000032 0.003485 0.000781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.772440e-07 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 10 13 13 13 4 20 11 8 10 13 9 12 9 10 11 12 12 18 19 9 11 14 15 16 17 1.4498 1.0032 1.2735 1.4079 1.3868 1.4764 1.3805 1.3949 1.3815 1.3652 1.4188 1.3386 1.3725 1.0173 1.0162 1.4002 1.4696 1.0869 1.1031 1.1021 1.103 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 8 8 10 1 1 9 9 11 12 12 18 3 3 9 4 4 5 3 3 5 2 2 6 4 4 6 3 3 3 15 15 16 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 20 10 13 13 9 12 12 10 12 18 19 19 9 11 11 5 8 8 5 14 14 6 8 8 6 7 7 15 16 17 16 17 17 103.2388 107.0842 124.972 127.9437 120.5793 120.6258 118.7949 102.8902 123.6976 121.1509 117.1187 121.7303 103.7347 134.0725 122.1927 126.505 119.8682 113.6267 112.6641 122.9411 124.3948 123.0191 123.8265 113.1543 122.2922 116.2047 121.5031 110.3947 107.3935 110.4396 109.4852 109.5869 109.5056 -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 = 0.0|-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 = 0.0001|-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 D38 D39 D40 D41 D42 D43 20 20 10 10 13 13 8 8 13 13 8 8 8 10 10 10 1 1 12 12 1 1 9 9 10 10 9 9 12 12 11 11 18 18 19 19 3 3 11 11 3 3 9 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 4 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 9 9 10 10 11 11 12 12 12 12 12 12 9 9 9 9 11 11 11 9 12 9 11 9 11 5 14 5 14 15 16 17 15 16 17 5 8 5 8 6 7 6 7 4 8 3 14 2 8 4 7 4 6 4 6 4 5 4 5 2 6 2 -0.3559 179.6671 -0.0274 -179.9067 180.0171 0.1378 0.0279 -179.9882 -180.0183 -0.0345 -119.1503 0.1502 119.5009 60.9037 -179.7958 -60.4452 0.1159 -179.9757 -179.9067 0.0018 179.9825 -0.0539 0.0051 179.9687 179.9097 -0.0037 -0.0151 -179.9987 -180.0001 0.0103 -0.0117 -179.9734 0.0677 -179.9683 179.9875 -0.0485 -179.8999 0.0198 -0.0023 179.9174 -0.1313 179.8581 180.0072 -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|-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 0 174.09649999999993 AuxInfo=1/0/N:13,10,8,9,11,12,7,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1/rA:20OO1NNN2N2NC3C3C3C3C3CHHHHHHH/rB:;;s1;;;;s3;s4s5s8;s3s5;s2s6s8;s4s6s7;s3;s10;s13;s13;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.440586 0.000000 4.553138 3.015841 0.000000 1.379375 4.063979 3.437256 0.000000 2.947814 4.624289 2.236070 2.436259 0.000000 3.634322 2.304701 3.694528 2.406734 4.120127 0.000000 2.653994 4.640156 5.353842 2.336876 4.769562 2.336017 0.000000 3.629000 2.352837 1.365742 2.337614 2.274069 2.363348 4.021765 0.000000 2.394367 3.608470 2.163873 1.342063 1.362673 2.768429 3.559878 1.371628 0.000000 4.192717 4.305570 1.373662 3.426309 1.318453 4.492554 5.663255 2.201509 2.109038 0.000000 4.214962 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85920 0.96466 0.93992 1.19354 1.09827 1.11847 0.39219 0.33101 0.31662 1.13243 0.85925 0.96783 0.84943 1.23392 1.15458 1.02180 0.35639 0.28881 0.37137 1.15915 0.83097 0.83564 0.66831 0.99851 1.00074 1.11602 0.04074 0.05495 0.39827 1.15906 0.83106 0.83447 0.64158 0.96145 0.89708 1.25095 0.09133 0.04240 0.41216 1.15969 0.83037 0.88410 0.72057 0.93700 1.11307 0.90624 -0.06044 0.25217 0.29398 1.15961 0.83045 0.87809 0.69810 0.97396 1.06314 0.94371 -0.02961 0.17385 0.32149 1.15903 0.83139 0.81834 0.72603 0.94840 1.00928 1.20805 0.17677 0.20292 0.54340 1.17411 0.81401 0.75315 0.32986 0.82270 0.95191 0.90922 -0.02308 0.01489 0.22721 1.17410 0.81402 0.76543 0.22202 0.86179 0.92453 0.88636 -0.06568 0.10389 0.21099 1.17431 0.81418 0.77631 0.41572 0.94135 0.82728 0.84079 0.15461 0.11023 0.20980 1.17437 0.81403 0.79048 0.18255 0.88152 0.90413 0.78042 0.12072 0.16002 0.17556 1.17438 0.81439 0.78220 0.16935 0.87712 0.85768 0.81921 -0.00237 0.18443 0.17422 1.17418 0.81438 0.73993 0.69640 0.81185 0.92401 0.98645 0.10373 0.12966 0.22640 0.51476 0.21681 0.51501 0.26758 0.51141 0.22774 0.51127 0.22591 0.48985 0.18467 0.48531 0.16475 0.49261 0.13474 1.2751 -3.5366 1.7755 4.1576 -43.3680 -95.1592 -73.4366 2.2058 4.6595 -4.1028 27.2866 -24.5046 -2.7820 2.2058 4.6595 -4.1028 33.4292 -26.7870 0.0069 12.4181 -8.1443 10.4270 2.1831 -1.5721 7.9206 -10.2631 -1235.4663 -1112.6130 -78.0897 57.1935 23.8132 32.6132 -15.2269 0.6638 -0.8285 -387.6387 -303.1290 -162.6809 -23.8364 19.9835 -18.8943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:13,10,8,9,11,12,7,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1/rA:20OO1NNN2N2NC3C3C3C3C3CHHHHHHH/rB:;;s1;;;;s3;s4s5s8;s3s5;s2s6s8;s4s6s7;s3;s10;s13;s13;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.593677 0.000000 4.654009 3.158127 0.000000 1.449799 4.144442 3.527533 0.000000 2.943098 4.749636 2.290403 2.466445 0.000000 3.711419 2.367332 3.795341 2.394270 4.152331 0.000000 2.739557 4.732875 5.483568 2.349524 4.814493 2.365547 0.000000 3.740230 2.421816 1.407869 2.406532 2.328013 2.410918 4.121111 0.000000 2.458440 3.685532 2.208777 1.380460 1.381521 2.776030 3.614758 1.400188 0.000000 4.246300 4.445208 1.386776 3.498885 1.365201 4.565503 5.760218 2.247750 2.147993 0.000000 4.320389 1.273524 2.649518 2.870985 3.713085 1.418848 3.688954 1.469571 2.512508 3.704360 0.000000 2.471428 3.593447 4.121453 1.394861 3.701781 1.338606 1.372527 2.749646 2.388784 4.495096 2.431558 0.000000 6.103883 3.201058 1.476370 4.902243 3.719145 4.648776 6.648442 2.558222 3.646192 2.573062 3.279893 5.277559 0.000000 5.113740 5.335755 2.178006 4.520959 2.172900 5.642990 6.817613 3.288902 3.204006 1.086887 4.717133 5.572179 2.896596 0.000000 6.641834 3.900059 2.128741 5.509544 4.137000 5.355408 7.306161 3.267846 4.233471 2.920339 4.015717 5.946977 1.103089 2.998449 0.000000 6.350240 2.346511 2.089790 5.013598 4.358086 4.217257 6.424616 2.614784 3.938801 3.416214 2.798462 5.089896 1.102144 3.919924 1.800720 0.000000 6.643489 3.905828 2.129207 5.512140 4.136222 5.360729 7.311024 3.270213 4.234725 2.918277 4.020635 5.951307 1.102964 2.994277 1.802520 1.800846 0.000000 2.346442 5.637499 5.985459 2.543411 4.928067 3.286187 1.017344 4.703541 3.918930 6.039929 4.516468 2.088887 7.261706 7.046147 7.889344 7.158623 7.893465 0.000000 3.755558 4.809282 6.100031 3.264799 5.700565 2.546259 1.016178 4.698047 4.426687 6.541541 3.963736 2.046457 7.131877 7.618163 7.805430 6.761700 7.811014 1.776233 0.000000 1.003236 5.926849 4.416990 1.942830 2.367163 4.336934 3.707762 3.786919 2.391250 3.731151 4.670932 3.232871 5.893357 4.461645 6.362463 6.309454 6.364457 3.348276 4.722474 0.000000 1.3163881 0.7414795 0.4757760 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4015 LenP2D= 14254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.60D-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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -655.892859092709 -654.878035302241 1.014823790468 -655.702570834118 -0.824535531877 -656.127177487960 -0.424606653841 -656.156266366310 -0.029088878350 -656.169149121115 -0.012882754805 -656.173221015803 -0.004071894689 -656.173629223764 -0.000408207960 -656.173701351230 -0.000072127466 -656.173711859484 -0.000010508253 -656.173712863496 -0.000001004013 -656.173707083387 0.000005780109 -656.173707182283 -0.000000098895 -656.173707228077 -0.000000045794 -656.173707281552 -0.000000053475 -656.173707298243 -0.000000016692 -656.173707298916 -0.000000000673 -656.173707298939 -0.000000000023 -656.173707298948 -0.000000000009 -656.173707299 19 6.545723849640e+02 -3.162349537956e+03 1.037694653551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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. 5.01659083e-01 -1.39138988e+00 6.98533058e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.017516621 -0.022221032 -0.014051127 -0.038341880 0.055319309 0.000141862 -0.024121093 -0.012348992 -0.000180494 0.019409162 0.032747848 -0.003701065 0.027888172 -0.031119311 0.001171037 0.013904123 0.005155142 -0.000182507 0.010134671 -0.004994288 0.003240397 -0.002398954 0.017191380 -0.000127241 -0.012767349 -0.021926297 -0.001831022 -0.032748823 0.000737807 0.000179478 0.020948138 -0.029436525 -0.000373371 0.020031380 0.011918416 -0.002744223 -0.003577098 0.006670451 -0.000044743 -0.003108263 -0.002556972 -0.000039715 -0.004423837 -0.003807251 -0.000027479 -0.004214153 0.007556946 0.001329933 -0.004229348 0.007562350 -0.001399731 -0.000402364 -0.004124451 -0.003514880 -0.007271694 0.005021900 -0.000224885 0.007772587 -0.017346429 0.022379777 0.055319309 0.015779775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.198108033294 -656.198154560728 -0.000046527434 -656.198154135065 0.000000425664 -656.198148036501 0.000006098564 -656.198147859763 0.000000176738 -656.198148188343 -0.000000328580 -656.198148221708 -0.000000033365 -656.198148236313 -0.000000014605 -656.198148236589 -0.000000000277 -656.198148236672 -0.000000000083 -656.198148236692 -0.000000000019 -656.198148237 11 6.534410391382e+02 -3.128643830118e+03 1.021552714165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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. (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 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 -18.847203 -18.721880 -14.119361 -14.088269 -14.033923 -14.026414 -13.990720 -10.038497 -10.000170 -9.990387 -9.984704 -9.956539 -9.947195 -1.042800 -0.971420 -0.932282 -0.909915 -0.857246 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1.398623 1.404769 1.413950 1.493952 1.638935 1.733846 22.314331 22.398115 22.469329 22.527535 22.568460 22.678630 31.419471 31.447652 31.462102 31.527923 31.536572 41.434209 41.586036 29.118434 29.117666 22.044869 22.045587 22.045990 22.047409 22.045671 15.959294 15.957900 15.951312 15.955737 15.952592 15.956957 2.344267 1.852056 2.275524 2.340030 2.068559 2.050081 2.271699 1.878394 1.659905 1.767509 1.799569 1.879896 1.549294 1.765460 1.733134 1.603480 1.796472 1.183227 1.681314 1.244753 1.590263 1.900022 1.655516 1.207080 1.534437 2.369517 1.697350 1.840404 1.927687 1.769815 2.030365 1.798717 2.171473 2.283832 1.961471 3.082274 2.025535 2.081962 1.879760 1.676944 1.552566 1.310412 1.668840 2.397291 1.373543 1.623065 1.893329 0.963110 1.581705 1.959638 1.697131 1.402089 1.944026 2.447087 1.230822 1.165554 1.494565 2.179265 1.930440 1.335901 1.855109 1.825016 1.855199 1.940304 1.410904 2.298081 2.088395 1.385470 1.511738 2.536624 2.810074 2.996957 1.520117 2.839500 2.098180 2.041419 3.054665 2.381467 3.311006 2.243755 3.279198 2.451906 2.060016 2.233368 2.408886 2.400617 2.015239 2.601588 2.259304 2.561655 2.655481 2.695953 2.536670 2.729401 2.729271 2.698432 2.882067 2.659363 2.895776 2.832963 2.793009 2.663285 2.771496 2.800359 2.753893 2.556802 2.734688 2.695000 2.692594 2.788580 2.821120 3.722389 3.872484 4.078141 3.945766 4.228991 4.854163 5.207436 57.405311 57.404687 57.397279 57.393214 57.397507 57.397455 80.070932 80.073090 80.071743 80.070055 80.069737 105.848631 105.842728 6.534410391382D+02 PT3599.700S 2017-08-27T23:59:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N C C C C C C H H H H H H H -0.346344 -0.235816 -0.103314 -0.121545 -0.036755 -0.012790 -0.623604 0.026016 0.102555 -0.264573 0.016199 0.149390 -0.606994 0.268438 0.217402 0.260849 0.262811 0.325486 0.349939 0.372649 0.00000 -14.02641 -13.99072 -10.03850 -10.00017 -9.99039 -9.98470 -9.95654 -9.94720 -1.04280 -0.97142 -0.93228 -0.90991 -0.85725 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31.44765 31.46210 31.52792 31.53657 41.43421 41.58604 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|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 -18.84720 -18.72188 -14.11936 -14.08827 -14.03392 -14.02641 -13.99072 -10.03850 -10.00017 -9.99039 -9.98470 -9.95654 -9.94720 -1.04280 -0.97142 -0.93228 -0.90991 -0.85725 -0.83294 -0.80127 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85921 0.96361 0.94202 1.07418 0.89897 1.40054 0.37929 0.19953 0.55061 1.13252 0.85918 0.97163 0.87011 1.21229 1.12907 1.03018 0.37447 0.30528 0.38948 1.15924 0.83099 0.83370 0.70408 0.98283 0.98266 1.10608 0.08005 0.06469 0.40575 1.15921 0.83098 0.83568 0.69935 0.94146 0.88312 1.22745 0.10410 0.07115 0.39228 1.15976 0.83035 0.88086 0.76916 0.92451 1.07798 0.91811 0.01238 0.25629 0.32188 1.15964 0.83048 0.87593 0.71607 0.95239 1.05667 0.95119 -0.02210 0.19524 0.33459 1.15903 0.83139 0.81934 0.72966 0.94586 1.01073 1.20744 0.17591 0.20832 0.53268 1.17423 0.81406 0.75249 0.36630 0.79924 0.93137 0.89503 -0.03604 -0.01293 0.23116 1.17418 0.81409 0.76303 0.25066 0.84083 0.91015 0.88164 -0.09925 0.05977 0.22251 1.17437 0.81426 0.77527 0.43237 0.91398 0.82848 0.83138 0.11905 0.09986 0.21281 1.17448 0.81411 0.78637 0.23466 0.85775 0.87994 0.77063 0.12549 0.14193 0.18452 1.17439 0.81447 0.78275 0.16897 0.88268 0.83853 0.82484 -0.01754 0.18345 0.17066 1.17422 0.81438 0.73442 0.72929 0.80490 0.93448 0.96159 0.10997 0.18292 0.19169 0.51055 0.22171 0.50969 0.24977 0.49809 0.19315 0.50973 0.24982 0.48412 0.16496 0.48404 0.16484 0.46474 0.13827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N C C C C C C H H H H H H H -0.400470 -0.274214 -0.150044 -0.144779 -0.151285 -0.050089 -0.620361 0.085090 0.182393 -0.201819 0.030120 0.176798 -0.637851 0.267744 0.240532 0.308760 0.240443 0.350924 0.351119 0.396990 0.00000 -5.68669644e-02 -1.83994041e+00 2.37319953e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1445 -4.6767 0.0060 4.6789 -47.5039 -89.8928 -76.4717 4.9376 0.8149 -0.1386 23.7856 -18.6033 -5.1823 4.9376 0.8149 -0.1386 8.6433 -61.6705 -12.3648 13.1325 2.0357 -1.7841 -6.5147 -1.1678 -4.2028 0.3022 -1315.0918 -1102.3858 -82.2995 88.9151 -9.2730 10.7742 -3.2863 -25.5461 -0.8606 -410.1116 -319.6871 -184.3612 2.8253 -5.4539 -6.1352 0 -656.1981482 9.82E-9 5.405E-5 17.6840015,-13.8310996,-3.8529019,3.6709753,0.6058606,-0.1030477 C01 [X(C6H7N5O2)] -0.056867 -1.8399404 0.0023732 @ 0.000056741 -0.000070635 0.000007662 0.000029428 -0.000026072 0.000001321 0.000054887 -0.000001161 -0.000140601 -0.000037133 0.000135801 -0.000026408 0.000060487 -0.000050057 0.000012749 -0.000002158 -0.000032997 -0.000013439 0.000039215 -0.000019197 -0.000032455 0.000034198 -0.000023772 0.000079935 -0.000087807 0.000042440 -0.000023835 0.000002711 0.000028598 0.000036083 -0.000045126 -0.000027208 -0.000025458 -0.000040770 0.000026128 0.000068227 -0.000143849 -0.000118888 0.000133590 0.000014469 -0.000002449 -0.000007560 0.000018050 0.000046395 -0.000035503 0.000068705 0.000120008 0.000008381 0.000027137 0.000001523 -0.000040015 -0.000027695 -0.000009064 0.000010816 -0.000019702 0.000009922 0.000003786 -0.000001787 -0.000029315 -0.000017275 174.09649999999993 AuxInfo=1/0/N:13,10,8,9,11,12,7,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1/rA:20OO1NNN2N2NC3C3C3C3C3CHHHHHHH/rB:;;s1;;;;s3;s4s5s8;s3s5;s2s6s8;s4s6s7;s3;s10;s13;s13;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000121672 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H7N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.09649999999993 0 1 AuxInfo=1/0/N:13,10,8,9,11,12,7,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1/rA:20OO1NNN2N2NC3C3C3C3C3CHHHHHHH/rB:;;s1;;;;s3;s4s5s8;s3s5;s2s6s8;s4s6s7;s3;s10;s13;s13;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6479.inp" -scrdir="/scratch/" chk=000121672-Freq.chk nprocshared=12 mem=21GB #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 000121672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000192 0.000056 0.006920 0.002360 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.830804e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.4519520409 144 340 144 47 47 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:13,10,8,9,11,12,7,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1/rA:20OO1NNN2N2NC3C3C3C3C3CHHHHHHH/rB:;;s1;;;;s3;s4s5s8;s3s5;s2s6s8;s4s6s7;s3;s10;s13;s13;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.593677 0.000000 4.654008 3.158127 0.000000 1.449799 4.144442 3.527533 0.000000 2.943098 4.749636 2.290403 2.466445 0.000000 3.711418 2.367332 3.795341 2.394270 4.152331 0.000000 2.739557 4.732875 5.483568 2.349524 4.814493 2.365547 0.000000 3.740230 2.421816 1.407869 2.406532 2.328013 2.410918 4.121110 0.000000 2.458440 3.685532 2.208776 1.380460 1.381521 2.776030 3.614758 1.400188 0.000000 4.246300 4.445208 1.386775 3.498885 1.365201 4.565504 5.760218 2.247751 2.147993 0.000000 4.320389 1.273525 2.649517 2.870984 3.713084 1.418848 3.688954 1.469570 2.512507 3.704360 0.000000 2.471428 3.593447 4.121453 1.394862 3.701781 1.338606 1.372527 2.749646 2.388784 4.495096 2.431558 0.000000 6.103883 3.201058 1.476370 4.902242 3.719144 4.648776 6.648442 2.558222 3.646191 2.573061 3.279892 5.277559 0.000000 5.113739 5.335755 2.178006 4.520959 2.172900 5.642990 6.817613 3.288902 3.204006 1.086887 4.717132 5.572180 2.896596 0.000000 6.641834 3.900059 2.128741 5.509544 4.136999 5.355408 7.306161 3.267846 4.233470 2.920338 4.015716 5.946977 1.103089 2.998449 0.000000 6.350239 2.346511 2.089790 5.013597 4.358085 4.217257 6.424616 2.614783 3.938801 3.416213 2.798462 5.089895 1.102144 3.919924 1.800720 0.000000 6.643488 3.905829 2.129207 5.512139 4.136222 5.360729 7.311024 3.270213 4.234725 2.918276 4.020635 5.951307 1.102964 2.994277 1.802520 1.800846 0.000000 2.346442 5.637498 5.985458 2.543411 4.928067 3.286187 1.017343 4.703540 3.918930 6.039929 4.516468 2.088886 7.261705 7.046147 7.889343 7.158622 7.893465 0.000000 3.755558 4.809282 6.100030 3.264799 5.700565 2.546259 1.016178 4.698047 4.426687 6.541541 3.963736 2.046457 7.131877 7.618163 7.805430 6.761700 7.811014 1.776233 0.000000 1.003236 5.926850 4.416990 1.942830 2.367163 4.336934 3.707762 3.786920 2.391250 3.731152 4.670932 3.232872 5.893357 4.461645 6.362463 6.309454 6.364457 3.348276 4.722474 0.000000 C6H7N5O2 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 0 174.09649999999993 AuxInfo=1/0/N:13,10,8,9,11,12,7,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,12.1/rA:20OO1NNN2N2NC3C3C3C3C3CHHHHHHH/rB:;;s1;;;;s3;s4s5s8;s3s5;s2s6s8;s4s6s7;s3;s10;s13;s13;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.3163882 0.7414795 0.4757760 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= 4278 NPrTT= 22449 LenC2= 4015 LenP2D= 14254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.60D-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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -655.926019988191 -654.813806435341 1.112213552850 -655.688704043630 -0.874897608288 -656.122072820164 -0.433368776535 -656.165755178718 -0.043682358554 -656.190284048134 -0.024528869416 -656.197535783426 -0.007251735292 -656.198042312446 -0.000506529020 -656.198107836821 -0.000065524375 -656.198113811209 -0.000005974387 -656.198117049482 -0.000003238273 -656.198140927316 -0.000023877835 -656.198140957500 -0.000000030183 -656.198141051698 -0.000000094198 -656.198141075187 -0.000000023489 -656.198141092905 -0.000000017718 -656.198141094101 -0.000000001196 -656.198141094169 -0.000000000068 -656.198141094181 -0.000000000012 -656.198141094182 -0.000000000001 -656.198141094 20 6.534410821858e+02 -3.128643908760e+03 1.021552733440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109886. IVT= 83626 IEndB= 83626 NGot= 2818572288 MDV= 2763986643 LenX= 2763986643 LenY= 2763965466 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.24D-15 1.59D-09 XBig12= 3.59D+02 1.05D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 9.55D+01 1.82D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 8.64D-01 1.03D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 1.03D-03 3.68D-03. 54 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 1.76D-07 4.25D-05. 13 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 9.43D-12 5.39D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 1.64D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.396 -1.400 125.443 -0.006 -0.011 46.993 292.195 -42.212 305.573 -0.021 -0.022 70.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT597.800S 2017-08-28T00:00:12.000+02:00 -18.84720 -18.72188 -14.11936 -14.08827 -14.03392 -14.02641 -13.99071 -10.03849 -10.00017 -9.99039 -9.98471 -9.95654 -9.94720 -1.04280 -0.97142 -0.93228 -0.90991 -0.85725 -0.83294 -0.80127 -0.71902 -0.68026 -0.62415 -0.60939 -0.57347 -0.53300 -0.52170 -0.50930 -0.47170 -0.46344 -0.45624 -0.44089 -0.42734 -0.41617 -0.38078 -0.37400 -0.37197 -0.35647 -0.34188 -0.31522 -0.27792 -0.26573 -0.25193 -0.22677 -0.21795 -0.19298 -0.19298 -0.06840 -0.03909 -0.02985 -0.01619 0.03914 0.06553 0.07253 0.08233 0.08687 0.09255 0.10624 0.12144 0.13178 0.16100 0.16319 0.17585 0.19799 0.20350 0.22087 0.22876 0.23768 0.24329 0.24464 0.25629 0.26730 0.29111 0.29203 0.30245 0.31022 0.32783 0.35112 0.35282 0.35673 0.36977 0.38472 0.39358 0.42202 0.42842 0.43778 0.44080 0.48691 0.49046 0.50026 0.52047 0.54556 0.55437 0.56122 0.56737 0.59118 0.61187 0.61334 0.66587 0.67264 0.71794 0.72998 0.73094 0.76959 0.80411 0.81242 0.82093 0.82992 0.84693 0.86485 0.87718 0.88840 0.91553 0.95253 0.96831 1.02433 1.03707 1.05066 1.05651 1.08547 1.12326 1.14742 1.19520 1.21787 1.29423 1.39861 1.40476 1.41393 1.49395 1.63894 1.73385 22.31433 22.39812 22.46933 22.52753 22.56846 22.67863 31.41947 31.44765 31.46210 31.52793 31.53657 41.43421 41.58603 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 O O N N N N N C C C C C C H H H H H H H -0.400480 -0.274208 -0.150040 -0.144691 -0.151270 -0.050013 -0.620362 0.085176 0.182271 -0.201817 0.030065 0.176709 -0.637856 0.267740 0.240535 0.308766 0.240446 0.350919 0.351119 0.396992 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N N C C C C C C -0.003488 -0.274208 -0.150040 -0.144691 -0.151270 -0.050013 0.081676 0.085176 0.182271 0.065923 0.030065 0.176709 0.151890 0.00000 1.73541166e-03 -1.84086210e+00 4.51317291e-03 1.52396225e+02 -1.39999402e+00 1.25442997e+02 -6.02144655e-03 -1.09469383e-02 4.69927577e+01 -8.6184 -4.6693 -0.0005 -0.0001 0.0004 6.6090 62.8962 88.6281 97.7657 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 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 62.8901 88.6254 97.7583 150.0074 181.7601 198.8118 231.5922 265.9473 270.2860 320.7550 344.5170 372.2807 443.3687 464.9953 486.4810 516.4563 575.4013 609.4309 634.2909 653.1886 665.4657 670.5863 735.1967 747.6720 796.1928 934.7519 965.7187 1046.5011 1060.2704 1129.0938 1129.9689 1168.8688 1198.5073 1251.9917 1309.5176 1321.4739 1356.2737 1407.3845 1419.2541 1471.8146 1475.2434 1495.2432 1509.2866 1516.9320 1575.7418 1605.9601 1635.8864 2995.9833 3098.1598 3106.7357 3246.5516 3407.1962 3554.8677 3712.7091 1.8536 9.1034 2.2489 2.6710 2.8628 4.1918 8.7456 1.6240 4.1997 3.8497 3.7590 5.8401 8.4421 1.1152 6.1711 1.1259 8.3807 3.7548 6.6623 8.7971 10.2176 4.7324 7.9742 8.3371 1.4872 8.4336 5.0316 2.5352 1.8480 1.3190 3.2853 3.3827 2.4731 4.2618 4.3309 2.6308 2.7286 1.9067 3.3807 1.7568 1.2454 1.0439 3.6220 5.4966 1.8815 4.8902 3.7635 1.0329 1.1031 1.1034 1.0990 1.0671 1.0445 1.1060 0.0043 0.0421 0.0127 0.0354 0.0557 0.0976 0.2764 0.0677 0.1808 0.2334 0.2629 0.4769 0.9778 0.1421 0.8605 0.1769 1.6348 0.8217 1.5792 2.2114 2.6659 1.2538 2.5395 2.7459 0.5555 4.3417 2.7647 1.6358 1.2240 0.9907 2.4715 2.7230 2.0930 3.9359 4.3757 2.7068 2.9573 2.2251 4.0121 2.2422 1.5969 1.3751 4.8612 7.4521 2.7525 7.4311 5.9340 5.4626 6.2385 6.2747 6.8246 7.2984 7.7767 8.9827 6.1249 0.1648 13.2558 1.7954 34.0560 13.9518 0.1655 90.9212 17.1008 2.5763 29.8591 3.6907 1.9587 167.0457 1.6369 156.7113 12.5213 16.8809 2.0842 0.0031 21.8357 19.2929 2.5175 7.2011 31.8073 6.7381 73.8728 68.8624 23.1022 0.6652 3.2353 5.2475 78.0846 7.3160 8.4562 44.0850 137.0528 0.8541 167.3911 116.7677 66.0464 19.7982 106.3142 74.9848 145.1705 199.5986 618.3234 59.1770 18.5485 1.5647 0.9528 59.0147 136.0452 63.7297 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.03 0.00 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