Gaussian 09 GINC-KIMIK2065 CBGUSER 000013244 EM64L-G09RevD.01 21-Apr-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 180.07459999999992 0 1 AuxInfo=1/0/N:9,11,12,13,8,10,7,6,4,5,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:17OO1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;s2s3;s4s5;s1;s8;s1s6;s9s10;s8;s7s12;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22322.inp" -scrdir="/scratch/" chk=000013244.chk nprocshared=4 mem=3GB #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 000013244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 5 6 7 8 8 9 9 10 11 12 12 13 8 10 6 6 7 7 10 13 9 12 11 14 11 15 13 16 17 1.3589 1.3587 1.2657 1.2657 1.2399 1.2399 1.3962 1.4197 1.3754 1.414 1.4153 1.0814 1.3755 1.0808 1.347 1.0882 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 4 4 5 1 1 9 8 8 11 1 1 6 9 9 10 8 8 13 7 7 12 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 3 10 10 5 13 13 9 12 12 11 14 14 6 11 11 10 15 15 13 16 16 12 17 17 106.6237 120.6443 119.6833 119.6725 125.2877 117.3538 117.3585 110.5669 122.119 127.3142 106.1206 126.8129 127.0665 115.5144 110.5643 133.9213 106.1245 127.2375 126.638 124.2435 115.0803 120.6761 116.5346 114.5631 128.817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 2 2 3 3 4 4 5 5 1 1 12 12 1 1 9 9 8 8 14 14 1 1 6 6 8 8 16 16 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 8 8 10 10 10 10 10 10 13 13 13 13 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 9 12 6 11 1 11 1 11 12 17 12 17 11 14 11 14 13 16 13 16 10 15 10 15 9 15 9 15 7 17 7 17 0.0139 179.9763 179.9796 -0.0068 -179.9802 0.0022 -0.0195 179.9628 149.7098 -27.2314 -30.2671 152.7916 -0.0153 179.9972 -179.9752 0.0373 -0.8642 179.1458 179.0915 -0.8985 0.0106 -179.9912 179.9981 -0.0037 -0.0024 179.9993 -179.9854 0.0163 -179.5853 -3.1563 0.4042 176.8331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 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 17 17 17 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= 3741 NPrTT= 19986 LenC2= 3339 LenP2D= 11806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.66D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00471 0.01741 0.01870 0.02041 0.02114 0.02170 0.02179 0.02221 0.02326 0.02356 0.02809 0.03086 0.09622 0.10222 0.13745 0.15882 0.16001 0.16095 0.18687 0.22032 0.22259 0.23080 0.24619 0.24976 0.25056 0.25223 0.27232 0.33058 0.34458 0.35106 0.35893 0.35919 0.36201 0.40100 0.43394 0.44944 0.45959 0.47810 0.50015 0.50901 0.56742 0.73281 0.76476 0.80367 0.87121 RFO step: Lambda=-3.47809948D-07. 1 2 0.00101879 0.00000091 0.00000073 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 2.67656 2.63324 2.45131 2.43654 2.44635 2.44682 2.72534 2.76032 2.65327 2.71312 2.70425 2.05647 2.63052 2.05327 2.57907 2.07213 2.06191 1.84387 2.19496 2.01726 2.07097 2.17592 2.02645 2.08081 1.90539 2.07177 2.30602 1.87929 2.18960 2.21430 2.05787 1.94780 2.27751 1.84842 2.24077 2.19400 2.17557 2.04404 2.06358 2.09353 1.98661 2.20305 0.00068 3.14147 3.14155 0.00017 -3.14154 -0.00020 0.00108 -3.14077 3.14021 -0.00122 -0.00095 3.14081 -0.00124 3.14113 3.14130 0.00049 -0.00016 3.14140 3.14041 -0.00122 0.00130 -3.14099 -3.14108 -0.00018 -0.00091 3.14135 3.14093 0.00000 -3.14134 0.00007 0.00030 -3.14149 -0.00021 0.00011 0.00001 0.00008 0.00001 0.00010 0.00000 0.00012 0.00005 0.00005 -0.00004 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00007 -0.00004 -0.00003 0.00009 0.00000 -0.00009 -0.00005 0.00001 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00005 -0.00005 -0.00004 0.00003 0.00002 -0.00001 -0.00002 0.00006 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00006 -0.00002 -0.00002 0.00001 0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00007 0.00007 0.00000 0.00001 0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00013 -0.00006 0.00004 0.00002 -0.00015 0.00007 0.00008 -0.00012 0.00008 0.00005 0.00006 -0.00005 -0.00002 0.00009 -0.00008 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00005 0.00000 -0.00005 -0.00012 -0.00004 0.00002 0.00000 -0.00014 -0.00011 0.00013 0.00016 0.00043 0.00038 0.00060 0.00055 0.00020 0.00008 0.00010 -0.00001 0.00004 -0.00007 0.00014 0.00004 -0.00019 -0.00008 -0.00008 0.00003 0.00012 0.00002 0.00010 -0.00001 -0.00001 0.00005 0.00009 0.00015 -0.00093 0.00016 0.00001 0.00025 -0.00015 0.00000 -0.00003 0.00055 0.00023 0.00016 -0.00009 0.00000 0.00010 0.00000 -0.00005 -0.00005 0.00000 -0.00001 0.00022 -0.00005 -0.00016 0.00034 -0.00009 -0.00025 0.00036 0.00031 -0.00067 -0.00029 0.00016 0.00013 0.00011 -0.00009 -0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00032 0.00028 -0.00016 -0.00001 0.00018 -0.00083 -0.00018 0.00005 -0.00034 0.00038 0.00085 -0.00053 -0.00005 0.00166 0.00126 0.00120 0.00081 0.00165 0.00058 0.00088 -0.00019 0.00013 0.00018 0.00096 0.00100 -0.00180 -0.00078 -0.00071 0.00031 0.00133 0.00035 0.00088 -0.00010 -0.00034 0.00011 -0.00038 0.00007 -0.00091 0.00019 0.00003 0.00027 -0.00013 0.00002 0.00004 0.00062 0.00024 0.00018 -0.00004 -0.00001 0.00007 0.00000 -0.00006 -0.00004 0.00002 0.00012 0.00016 -0.00001 -0.00014 0.00019 -0.00002 -0.00017 0.00023 0.00039 -0.00062 -0.00022 0.00011 0.00011 0.00020 -0.00017 -0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00031 0.00026 -0.00011 -0.00001 0.00012 -0.00095 -0.00022 0.00007 -0.00034 0.00024 0.00074 -0.00040 0.00010 0.00208 0.00164 0.00180 0.00135 0.00185 0.00066 0.00099 -0.00020 0.00017 0.00011 0.00110 0.00104 -0.00199 -0.00086 -0.00078 0.00034 0.00145 0.00036 0.00098 -0.00011 -0.00035 0.00016 -0.00029 0.00022 2.67565 2.63342 2.45134 2.43682 2.44623 2.44684 2.72537 2.76094 2.65350 2.71330 2.70421 2.05646 2.63059 2.05327 2.57901 2.07209 2.06192 1.84399 2.19512 2.01724 2.07082 2.17611 2.02643 2.08064 1.90563 2.07216 2.30539 1.87907 2.18971 2.21441 2.05807 1.94763 2.27749 1.84846 2.24073 2.19399 2.17561 2.04373 2.06384 2.09342 1.98659 2.20317 -0.00028 3.14124 -3.14157 -0.00017 -3.14130 0.00054 0.00068 -3.14067 -3.14089 0.00042 0.00085 -3.14102 0.00061 -3.14139 -3.14090 0.00029 0.00002 3.14151 3.14152 -0.00018 -0.00069 3.14134 3.14132 0.00016 0.00054 -3.14147 -3.14128 -0.00011 3.14150 0.00022 0.00001 -3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000045 0.004031 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.594822e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 5 6 7 8 8 9 9 10 11 12 12 13 8 10 6 6 7 7 10 13 9 12 11 14 11 15 13 16 17 1.4164 1.3935 1.2972 1.2894 1.2946 1.2948 1.4422 1.4607 1.404 1.4357 1.431 1.0882 1.392 1.0865 1.3648 1.0965 1.0911 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 8 2 2 3 4 4 5 1 1 9 8 8 11 1 1 6 9 9 10 8 8 13 7 7 12 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 3 10 10 5 13 13 9 12 12 11 14 14 6 11 11 10 15 15 13 16 16 12 17 17 105.6462 125.7619 115.5804 118.6577 124.6713 116.1069 119.2218 109.171 118.7039 132.1251 107.6754 125.4546 126.87 117.9073 111.6007 130.492 105.9066 128.3865 125.7069 124.651 117.1146 118.2344 119.9502 113.8242 126.2256 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 8 8 2 2 3 3 4 4 5 5 1 1 12 12 1 1 9 9 8 8 14 14 1 1 6 6 8 8 16 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 8 8 10 10 10 10 10 10 13 13 13 13 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 9 12 6 11 1 11 1 11 12 17 12 17 11 14 11 14 13 16 13 16 10 15 10 15 9 15 9 15 7 17 7 0.0387 179.9927 -180.0026 0.0095 -179.9969 -0.0117 0.0619 -179.9529 -180.0793 -0.0697 -0.0543 -180.0447 -0.0711 -180.0266 -180.0166 0.0278 -0.0089 179.9888 179.9325 -0.0698 0.0744 180.0348 180.0291 -0.0105 -0.0522 -180.014 -180.0382 0.0001 180.0147 0.0038 0.017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.07459999999992 AuxInfo=1/0/N:9,11,12,13,8,10,7,6,4,5,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:17OO1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;s2s3;s4s5;s1;s8;s1s6;s9s10;s8;s7s12;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.494615 0.000000 2.611096 2.199387 0.000000 5.064704 8.479513 6.936932 0.000000 4.931144 8.396476 7.276375 2.202464 0.000000 2.330173 1.265707 1.265749 7.240129 7.250200 0.000000 4.307481 7.796806 6.463368 1.239850 1.239935 6.591237 0.000000 1.358862 4.481650 3.951451 4.662732 4.056466 3.475839 3.696048 0.000000 2.247547 4.298436 4.464327 5.886266 4.985285 3.617481 4.851753 1.375425 0.000000 1.358730 2.302506 2.302416 6.404915 6.138344 1.396178 5.612392 2.179235 2.230806 0.000000 2.247472 2.979100 3.637641 6.868124 6.215879 2.550619 5.926604 2.230684 1.415320 1.375508 0.000000 2.426778 5.825087 4.976588 3.416321 2.662244 4.734776 2.353475 1.414043 2.499852 3.534791 3.614601 0.000000 2.894812 6.379138 5.079227 2.273858 2.273985 5.171544 1.419718 2.440848 3.729260 4.216480 4.645919 1.347047 0.000000 3.290142 5.217297 5.540226 6.227645 5.023999 4.648958 5.127795 2.200851 1.081408 3.281681 2.240003 2.892188 4.229748 0.000000 3.288762 2.958973 4.219347 7.927219 7.192454 2.992184 6.968032 3.281612 2.241123 2.198767 1.080824 4.632783 5.712963 2.721160 0.000000 3.363499 6.589757 5.964287 3.708593 2.382237 5.590736 2.558430 2.118579 2.711311 4.290820 4.048860 1.088247 2.120046 2.672748 4.952262 0.000000 2.766855 6.073171 4.478040 2.489784 3.169620 4.816676 2.110912 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13229 0.85931 0.95933 0.86099 1.02020 1.21839 1.22678 0.15909 0.31668 0.42573 1.13272 0.85884 0.98891 0.93002 0.91263 1.33822 1.05320 0.19193 0.42539 0.36432 1.13273 0.85882 0.99044 0.93097 1.35718 0.90483 1.03861 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2.303809 2.908301 3.685656 7.057206 6.455155 2.573858 6.087673 2.288950 1.431025 1.392009 0.000000 2.453720 5.911097 5.114902 3.585046 2.774674 4.857256 2.446799 1.435720 2.595550 3.595103 3.707484 0.000000 2.894439 6.468969 5.190777 2.339602 2.378403 5.271210 1.460699 2.480349 3.824606 4.253869 4.725248 1.364787 0.000000 3.346561 5.166792 5.633619 6.571431 5.277773 4.707162 5.366251 2.219955 1.088237 3.310524 2.258507 3.003603 4.351492 0.000000 3.345201 2.810185 4.224882 8.138827 7.455914 2.970384 7.149205 3.347363 2.271441 2.209920 1.086543 4.742026 5.803747 2.758736 0.000000 3.429743 6.713782 6.134190 3.910219 2.406595 5.757464 2.629899 2.167649 2.877995 4.405610 4.213036 1.096524 2.116827 2.873867 5.146746 0.000000 2.693365 6.107113 4.517404 2.476559 3.308764 4.839370 2.147494 2.841885 4.245655 4.080504 4.855250 2.193907 1.091113 4.969105 5.938065 3.130682 0.000000 2.0272237 0.3309274 0.2844872 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= 132 132 132 132 132 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 19986 LenC2= 3314 LenP2D= 11656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.89D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 132 132 132 132 132 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -715.141703287862 -715.286200152308 -0.144496864446 -715.532668878081 -0.246468725773 -715.107880103842 0.424788774239 -715.539165164116 -0.431285060273 -715.502092394223 0.037072769892 -715.578685054739 -0.076592660515 -715.579850719339 -0.001165664600 -715.580198817302 -0.000348097963 -715.580209191699 -0.000010374397 -715.580222536661 -0.000013344963 -715.580244468659 -0.000021931997 -715.580244432204 0.000000036454 -715.580244420109 0.000000012095 -715.580244549443 -0.000000129334 -715.580244585587 -0.000000036144 -715.580244586536 -0.000000000949 -715.580244586801 -0.000000000265 -715.580244586853 -0.000000000052 -715.580244586870 -0.000000000017 -715.580244587 20 7.139068654234e+02 -3.159474293074e+03 9.887935928505e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 402653184 MDV= 356577377 LenX= 356577377 LenY= 356557892 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.56302462e-01 -1.97991475e+00 1.67530235e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 -0.012955570 0.034264708 -0.002737342 0.034354895 -0.030442530 0.002572328 -0.023716719 0.034224150 -0.002714768 -0.033426989 0.055651620 0.027040622 -0.036073172 -0.058377956 -0.025596130 0.014339640 0.015786438 -0.001307452 0.025928241 0.003901997 -0.003796923 -0.024599217 -0.014376457 0.002842694 0.011259041 -0.018452299 0.001456588 0.004478359 -0.009496488 0.000647205 0.017482929 -0.016614406 0.001233615 0.006206711 -0.000006662 -0.001584789 0.012445566 0.004424031 0.002184179 -0.001908597 -0.003418697 0.000231215 0.004391195 -0.001005156 0.000085652 -0.004837985 -0.001554380 -0.001495394 0.006631671 0.005492087 0.000938700 0.058377956 0.019309091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -715.604284739784 -715.604325608616 -0.000040868832 -715.604320699791 0.000004908825 -715.604325920915 -0.000005221124 -715.604326331118 -0.000000410203 -715.604326460744 -0.000000129626 -715.604326465447 -0.000000004703 -715.604326466673 -0.000000001226 -715.604326466764 -0.000000000091 -715.604326466777 -0.000000000013 -715.604326467 10 7.127465483333e+02 -3.123367780482e+03 9.716274924727e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 402653184 MDV= 356577377 LenX= 356577377 LenY= 356557892 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.899882 -18.826556 -18.824535 -18.815663 -18.814104 -14.243678 -14.226267 -10.059745 -10.038911 -9.999123 -9.988543 -9.984607 -9.981028 -1.139858 -1.123007 -1.092636 -0.981061 -0.968007 -0.821498 -0.810289 -0.785038 -0.722965 -0.651222 -0.611303 -0.571323 -0.549741 -0.526322 -0.507992 -0.502636 -0.497747 -0.483689 -0.468084 -0.452653 -0.451721 -0.436685 -0.430948 -0.411706 -0.389820 -0.339920 -0.320512 -0.289919 -0.281856 -0.281589 -0.271062 -0.263925 -0.263867 -0.252704 -0.180973 -0.149645 -0.094697 -0.041037 -0.010934 0.006449 0.038367 0.054780 0.066773 0.075357 0.086916 0.092150 0.118498 0.124764 0.129859 0.163134 0.181913 0.202782 0.209668 0.216337 0.243122 0.248798 0.252518 0.268584 0.273930 0.293918 0.308139 0.310509 0.321943 0.329936 0.346895 0.356368 0.361092 0.368458 0.382833 0.429646 0.448113 0.460252 0.482099 0.505095 0.513278 0.526863 0.529424 0.535869 0.546006 0.588028 0.593437 0.620740 0.623501 0.643294 0.653524 0.697012 0.703422 0.717517 0.738270 0.741437 0.754987 0.775783 0.809071 0.813727 0.841740 0.860365 0.878726 0.897159 0.925173 1.006935 1.074902 1.123550 1.151017 1.251045 1.293066 1.328309 1.339453 1.518793 1.537991 1.671714 1.703223 1.710407 22.217222 22.357537 22.446275 22.520272 22.631527 22.670975 31.266233 31.305236 41.421059 41.428195 41.449642 41.521465 41.524994 29.115237 29.116781 29.117057 29.117086 29.117059 22.046783 22.047650 15.954919 15.955422 15.954793 15.953784 15.954856 15.954601 2.458912 2.490834 2.518354 2.806993 2.813603 1.800521 1.896664 1.996444 2.034608 2.063772 1.877740 1.859039 1.752859 2.158852 1.612846 2.067113 2.095348 1.712841 2.395687 1.714265 2.302400 1.701575 1.545980 1.619173 2.247953 1.396719 1.552562 2.469514 2.429921 2.469296 2.395123 2.576425 1.557553 2.575759 2.292661 2.460744 2.253235 2.053153 1.682055 2.801171 2.689236 2.847135 2.188103 2.151925 1.682208 1.737722 1.635235 2.516599 2.350668 1.581224 2.903227 2.267650 1.232955 1.816976 2.382656 1.300518 1.972804 1.438063 1.750775 1.826657 1.864012 1.408513 1.942882 2.365670 1.513186 2.316689 2.106197 2.172497 1.566823 2.569113 2.102811 2.719363 2.052640 2.218504 2.397152 2.047542 2.424315 2.333192 2.888589 2.297422 2.669486 2.617344 2.497550 2.317399 2.653852 2.483919 2.377642 2.344681 2.481421 2.523455 2.427752 2.321800 2.559784 2.714067 2.588566 2.680469 2.649052 2.778100 2.767244 2.828588 3.108211 2.604335 3.220048 2.818762 3.589476 3.212454 3.214006 4.893744 4.925198 5.430040 5.326464 5.349277 57.403950 57.404864 57.401114 57.400878 57.396335 57.387062 80.070813 80.067000 105.851777 105.851065 105.844678 105.839329 105.839692 7.127465483333D+02 PT875.700S 2017-04-21T01:51:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C H H H H -0.178796 -0.196174 -0.186172 -0.177917 -0.197859 0.061381 0.103704 0.411149 -0.340612 0.269041 -0.317947 -0.268247 -0.180981 0.283843 0.301673 0.295371 0.318543 0.00000 -14.24368 -14.22627 -10.05975 -10.03891 -9.99912 -9.98854 -9.98461 -9.98103 -1.13986 -1.12301 -1.09264 -0.98106 -0.96801 -0.82150 -0.81029 -0.78504 -0.72296 -0.65122 -0.61130 -0.57132 -0.54974 -0.52632 -0.50799 -0.50264 -0.49775 -0.48369 -0.46808 -0.45265 -0.45172 -0.43668 -0.43095 -0.41171 -0.38982 -0.33992 -0.32051 -0.28992 -0.28186 -0.28159 -0.27106 -0.26393 -0.26387 -0.25270 -0.18097 -0.14964 -0.09470 -0.04104 -0.01093 0.00645 0.03837 0.05478 0.06677 0.07536 0.08692 0.09215 0.11850 0.12476 0.12986 0.16313 0.18191 0.20278 0.20967 0.21634 0.24312 0.24880 0.25252 0.26858 0.27393 0.29392 0.30814 0.31051 0.32194 0.32994 0.34690 0.35637 0.36109 0.36846 0.38283 0.42965 0.44811 0.46025 0.48210 0.50509 0.51328 0.52686 0.52942 0.53587 0.54601 0.58803 0.59344 0.62074 0.62350 0.64329 0.65352 0.69701 0.70342 0.71752 0.73827 0.74144 0.75499 0.77578 0.80907 0.81373 0.84174 0.86037 0.87873 0.89716 0.92517 1.00693 1.07490 1.12355 1.15102 1.25104 1.29307 1.32831 1.33945 1.51879 1.53799 1.67171 1.70322 1.71041 22.21722 22.35754 22.44627 22.52027 22.63153 22.67098 31.26623 31.30524 41.42106 41.42820 41.44964 41.52147 41.52499 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 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 -18.89988 -18.82656 -18.82454 -18.81566 -18.81410 -14.24368 -14.22627 -10.05975 -10.03891 -9.99912 -9.98854 -9.98461 -9.98103 -1.13986 -1.12301 -1.09264 -0.98106 -0.96801 -0.82150 -0.81029 -0.78504 -0.72296 -0.65122 -0.61130 -0.57132 -0.54974 -0.52632 -0.50799 -0.50264 -0.49775 -0.48369 -0.46808 -0.45265 -0.45172 -0.43668 -0.43095 -0.41171 -0.38982 -0.33992 -0.32051 -0.28992 -0.28186 -0.28159 -0.27106 -0.26393 -0.26387 -0.25270 -0.18097 -0.14964 -0.09470 -0.04104 -0.01093 0.00645 0.03837 0.05478 0.06677 0.07536 0.08692 0.09215 0.11850 0.12476 0.12986 0.16313 0.18191 0.20278 0.20967 0.21634 0.24312 0.24880 0.25252 0.26858 0.27393 0.29392 0.30814 0.31051 0.32194 0.32994 0.34690 0.35637 0.36109 0.36846 0.38283 0.42965 0.44811 0.46025 0.48210 0.50509 0.51328 0.52686 0.52942 0.53587 0.54601 0.58803 0.59344 0.62074 0.62350 0.64329 0.65352 0.69701 0.70342 0.71752 0.73827 0.74144 0.75499 0.77578 0.80907 0.81373 0.84174 0.86037 0.87873 0.89716 0.92517 1.00693 1.07490 1.12355 1.15102 1.25104 1.29307 1.32831 1.33945 1.51879 1.53799 1.67171 1.70322 1.71041 22.21722 22.35754 22.44627 22.52027 22.63153 22.67098 31.26623 31.30524 41.42106 41.42820 41.44964 41.52147 41.52499 0.58054 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.02979 -0.00096 -0.11606 -0.00345 -0.00028 0.00474 0.05396 -0.00070 -0.01083 -0.00185 -0.00145 0.02597 0.03062 -0.00271 -0.00001 -0.00731 -0.00684 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13241 0.85921 0.96313 0.88988 1.00360 1.18559 1.22588 0.19281 0.32709 0.43764 1.13280 0.85879 0.99422 0.93580 0.92843 1.29610 1.05029 0.21403 0.41457 0.37179 1.13280 0.85876 0.99657 0.93443 1.34102 0.89713 1.03449 0.42647 0.19350 0.36237 1.13279 0.85880 0.99419 0.93872 1.30187 0.94839 1.02446 0.40842 0.22241 0.36625 1.13277 0.85883 0.99101 0.93646 1.24701 0.98645 1.05044 0.39368 0.24987 0.37439 1.15961 0.83054 0.89137 0.62836 0.97344 0.96857 0.98774 0.09882 0.09787 0.30954 1.15967 0.83058 0.90207 0.60129 1.00327 0.94403 0.96756 0.15896 0.01348 0.31243 1.17446 0.81393 0.77943 0.34236 0.90066 0.78356 0.84666 -0.14848 -0.09695 0.20480 1.17436 0.81418 0.75709 0.53074 0.89200 0.95415 0.77839 0.03453 0.14580 0.24176 1.17437 0.81408 0.78247 0.25188 0.72685 0.89584 0.90750 -0.03973 0.00821 0.19666 1.17437 0.81418 0.76026 0.51571 0.95467 0.89829 0.76792 0.11315 0.07918 0.21495 1.17437 0.81404 0.76142 0.52679 0.91478 0.97046 0.73986 0.05123 0.10619 0.21168 1.17444 0.81412 0.77401 0.47619 0.77832 0.99047 0.80154 0.00417 0.11612 0.21190 0.50647 0.21207 0.50256 0.19517 0.49975 0.20067 0.50219 0.18672 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C H H H H -0.217241 -0.196816 -0.177551 -0.196308 -0.220911 0.054131 0.106666 0.399560 -0.322989 0.281865 -0.292689 -0.270833 -0.141271 0.281455 0.302275 0.299572 0.311083 0.00000 6.82343949e-01 -2.07759288e+00 5.94589773e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7343 -5.2807 0.1511 5.5603 -110.4430 -71.3535 -72.1856 -6.0682 0.0126 -0.1571 -25.7823 13.3072 12.4751 -6.0682 0.0126 -0.1571 66.6053 -35.6278 -4.3381 8.8789 -41.3687 -0.5417 0.9360 6.2074 0.0903 -0.5380 -4442.3545 -620.0453 -67.3200 -15.5241 -11.7093 -2.6245 5.8398 -8.7980 8.9765 -757.5025 -561.9141 -126.1721 4.2786 -2.1496 12.1229 0 -715.6043265 8.664E-9 9.137E-5 -19.1685244,9.8935923,9.2749321,-4.5115723,0.009353,-0.116787 C01 [X(C6H4N2O5)] 0.6823439 -2.0775929 0.059459 @ -0.000260226 -0.000132946 -0.000030780 0.000012207 0.000003851 -0.000043027 -0.000019724 0.000081045 -0.000042111 0.000033211 0.000019309 -0.000026293 -0.000014697 -0.000108073 -0.000013811 0.000011758 -0.000078516 0.000111919 -0.000137481 0.000066323 0.000046834 0.000248696 0.000273914 0.000109994 0.000009673 -0.000110395 -0.000132910 0.000120343 0.000010180 -0.000081245 -0.000070518 -0.000014771 0.000111560 -0.000117403 -0.000039105 -0.000011682 0.000186805 0.000013925 -0.000009713 -0.000007692 -0.000000817 -0.000007186 0.000006783 0.000013222 0.000011123 0.000023780 -0.000000193 0.000008842 -0.000025515 0.000003049 -0.000001513 180.07459999999992 AuxInfo=1/0/N:9,11,12,13,8,10,7,6,4,5,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:17OO1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;s2s3;s4s5;s1;s8;s1s6;s9s10;s8;s7s12;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000013244 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H4N2O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07459999999992 0 1 AuxInfo=1/0/N:9,11,12,13,8,10,7,6,4,5,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:17OO1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;s2s3;s4s5;s1;s8;s1s6;s9s10;s8;s7s12;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22882.inp" -scrdir="/scratch/" chk=000013244-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000274 0.000092 0.003431 0.000885 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.414124e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 723.3894536839 138 328 138 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07459999999992 AuxInfo=1/0/N:9,11,12,13,8,10,7,6,4,5,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:17OO1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;s2s3;s4s5;s1;s8;s1s6;s9s10;s8;s7s12;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.579535 0.000000 2.714571 2.302181 0.000000 5.086175 8.575802 6.953936 0.000000 5.086584 8.638584 7.548287 2.293348 0.000000 2.429563 1.297176 1.289364 7.314345 7.514702 0.000000 4.354334 7.929663 6.587812 1.294554 1.294802 6.727448 0.000000 1.416375 4.552194 4.101715 4.819342 4.208510 3.600782 3.802173 0.000000 2.298605 4.266410 4.554038 6.144818 5.219044 3.676667 5.042292 1.404050 0.000000 1.393450 2.319069 2.350724 6.477942 6.339161 1.442186 5.705672 2.238838 2.253312 0.000000 2.303809 2.908302 3.685656 7.057206 6.455155 2.573857 6.087673 2.288950 1.431025 1.392009 0.000000 2.453720 5.911097 5.114902 3.585046 2.774673 4.857257 2.446799 1.435720 2.595550 3.595104 3.707484 0.000000 2.894439 6.468969 5.190777 2.339602 2.378403 5.271210 1.460699 2.480349 3.824605 4.253868 4.725248 1.364786 0.000000 3.346561 5.166792 5.633619 6.571430 5.277773 4.707161 5.366251 2.219955 1.088237 3.310524 2.258506 3.003603 4.351491 0.000000 3.345202 2.810186 4.224883 8.138827 7.455915 2.970384 7.149206 3.347364 2.271441 2.209920 1.086544 4.742027 5.803747 2.758736 0.000000 3.429743 6.713782 6.134190 3.910219 2.406596 5.757464 2.629899 2.167649 2.877995 4.405610 4.213035 1.096524 2.116827 2.873867 5.146746 0.000000 2.693365 6.107113 4.517404 2.476559 3.308763 4.839371 2.147494 2.841885 4.245655 4.080504 4.855249 2.193907 1.091113 4.969104 5.938065 3.130682 0.000000 C6H4N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07459999999992 AuxInfo=1/0/N:9,11,12,13,8,10,7,6,4,5,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:17OO1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;s2s3;s4s5;s1;s8;s1s6;s9s10;s8;s7s12;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;; 2.0272242 0.3309274 0.2844872 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= 3741 NPrTT= 19986 LenC2= 3314 LenP2D= 11656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.89D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 132 132 132 132 132 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -715.137556114260 -715.186748141176 -0.049192026915 -712.909288101251 2.277460039925 -715.159215795267 -2.249927694016 -714.939594737230 0.219621058038 -715.582425637519 -0.642830900289 -715.577393893999 0.005031743520 -715.533919853275 0.043474040724 -715.601361314143 -0.067441460867 -715.604220561233 -0.002859247090 -715.604265464170 -0.000044902938 -715.604271156697 -0.000005692526 -715.604272503681 -0.000001346984 -715.604327136059 -0.000054632378 -715.604324399114 0.000002736945 -715.604327231502 -0.000002832388 -715.604327343817 -0.000000112315 -715.604327380006 -0.000000036189 -715.604327383089 -0.000000003083 -715.604327385805 -0.000000002716 -715.604327386109 -0.000000000304 -715.604327386142 -0.000000000033 -715.604327386129 0.000000000012 -715.604327386 23 7.127465489426e+02 -3.123367848250e+03 9.716275182373e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 402653184 MDV= 356577153 LenX= 356577153 LenY= 356557668 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346499. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.92D-15 1.85D-09 XBig12= 1.31D+03 3.40D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.92D-15 1.85D-09 XBig12= 7.31D+02 7.03D+00. 51 vectors produced by pass 2 Test12= 7.92D-15 1.85D-09 XBig12= 2.18D+00 2.27D-01. 51 vectors produced by pass 3 Test12= 7.92D-15 1.85D-09 XBig12= 3.22D-03 1.07D-02. 51 vectors produced by pass 4 Test12= 7.92D-15 1.85D-09 XBig12= 1.11D-06 1.84D-04. 16 vectors produced by pass 5 Test12= 7.92D-15 1.85D-09 XBig12= 1.37D-10 1.66D-06. 2 vectors produced by pass 6 Test12= 7.92D-15 1.85D-09 XBig12= 3.44D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 273 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.129 -12.312 120.253 -0.002 -0.002 37.059 547.229 -73.718 372.882 -0.022 -0.064 52.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT460.900S 2017-04-21T01:53:59.000+02:00 -18.89988 -18.82656 -18.82453 -18.81566 -18.81410 -14.24368 -14.22627 -10.05974 -10.03891 -9.99912 -9.98854 -9.98461 -9.98103 -1.13986 -1.12301 -1.09264 -0.98106 -0.96801 -0.82150 -0.81029 -0.78504 -0.72296 -0.65122 -0.61130 -0.57132 -0.54974 -0.52632 -0.50799 -0.50264 -0.49775 -0.48369 -0.46808 -0.45265 -0.45172 -0.43668 -0.43095 -0.41171 -0.38982 -0.33992 -0.32051 -0.28992 -0.28186 -0.28159 -0.27106 -0.26392 -0.26387 -0.25270 -0.18097 -0.14964 -0.09470 -0.04104 -0.01093 0.00645 0.03837 0.05478 0.06677 0.07536 0.08692 0.09215 0.11850 0.12476 0.12986 0.16313 0.18191 0.20278 0.20967 0.21634 0.24312 0.24880 0.25252 0.26858 0.27393 0.29392 0.30814 0.31051 0.32194 0.32994 0.34689 0.35637 0.36109 0.36846 0.38283 0.42965 0.44811 0.46025 0.48210 0.50509 0.51328 0.52686 0.52942 0.53587 0.54601 0.58803 0.59344 0.62074 0.62350 0.64329 0.65352 0.69701 0.70342 0.71752 0.73827 0.74144 0.75499 0.77578 0.80907 0.81373 0.84174 0.86037 0.87873 0.89716 0.92517 1.00694 1.07490 1.12355 1.15102 1.25105 1.29307 1.32831 1.33945 1.51879 1.53799 1.67171 1.70322 1.71041 22.21722 22.35754 22.44628 22.52027 22.63153 22.67098 31.26623 31.30524 41.42106 41.42819 41.44964 41.52147 41.52499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C H H H H -0.217244 -0.196818 -0.177552 -0.196307 -0.220909 0.054133 0.106665 0.399560 -0.322999 0.281876 -0.292687 -0.270835 -0.141267 0.281459 0.302270 0.299574 0.311082 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 O O O N N C C C C C C -0.217244 -0.196818 -0.177552 -0.196307 -0.220909 0.054133 0.106665 0.399560 -0.041540 0.281876 0.009583 0.028739 0.169815 0.00000 -6.97043983e-01 2.07355920e+00 -1.91295239e-04 2.25128805e+02 -1.23121330e+01 1.20253456e+02 -1.93864462e-03 -1.84875165e-03 3.70594957e+01 -8.3165 -2.1852 -0.0007 -0.0001 0.0004 3.9974 47.0342 55.8541 64.9706 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 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 47.0312 55.8513 64.9686 97.3857 173.9590 178.6505 182.9459 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0.5140 2.7967 4.1401 0.0320 6.3132 0.2688 0.5308 2.1919 3.2082 1.6607 2.5580 0.3482 2.6713 1.4986 0.9628 15.3333 5.5473 3.4377 29.3334 0.4561 68.8242 7.0455 6.4480 8.1859 4.8980 40.6584 65.2945 33.5414 13.1175 84.7516 655.0508 37.9803 32.7832 13.5971 63.6955 62.4276 99.0257 82.8003 56.7896 12.8785 62.9145 3.5326 12.7207 0.2559 7.5611 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 0.28 0.00 0.00 -0.43 0.00 0.00 0.52 0.00 0.00 -0.46 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 0.18 0.00 0.00 0.27 0.00 0.00 -0.21 0.00 0.00 0.23 0.00 0.00 -0.17 0.00 0.00 0.60 0.00 0.00 -0.27 0.00 0.00 -0.09 0.00 0.00 0.47 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.27 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.22 0.08 0.17 0.00 0.12 -0.25 0.00 0.36 -0.03 0.00 -0.37 -0.20 0.00 0.03 -0.21 0.00 0.18 -0.08 0.00 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