Gaussian 09 GINC-KIMIK2035 CBGUSER 000104086 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.09539999999987 0 1 AuxInfo=1/0/N:16,13,14,15,9,10,11,12,7,8,2,1,3,5,4,6/E:(2,3)(6,7)(9,10)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s1s10s11;s9s10;s9s11;s2s9;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30088.inp" -scrdir="/scratch/" chk=000104086.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 000104086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 13 14 15 16 16 16 12 22 15 7 8 7 8 10 11 13 14 15 12 13 12 14 17 18 16 19 20 21 1.3661 0.9699 1.2472 1.2536 1.2537 1.2537 1.2536 1.4223 1.4224 1.3948 1.3949 1.4544 1.3948 1.3949 1.3948 1.3949 1.0857 1.0875 1.5248 1.0931 1.093 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 12 3 3 5 4 4 6 13 13 14 7 7 12 8 8 12 1 1 10 9 9 10 9 9 11 2 2 9 15 15 15 19 19 20 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 22 5 10 10 6 11 11 14 15 15 12 13 13 12 14 14 10 11 11 10 17 17 11 18 18 9 16 16 19 20 21 20 21 21 110.3049 122.2253 118.8907 118.884 122.2195 118.8919 118.8887 119.9992 120.0042 119.9966 120.8551 119.1447 120.0003 120.8596 119.1403 120.0 120.0039 119.9923 120.0038 119.9998 120.1708 119.8294 119.997 119.1772 120.8258 121.458 118.2769 120.2651 110.2854 110.2844 109.0304 111.3389 107.9108 107.9023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 3 3 5 5 4 4 6 6 14 14 15 15 13 13 15 15 13 13 14 14 7 7 13 13 7 7 12 12 8 8 14 14 8 8 12 12 2 2 2 9 9 9 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 10 11 12 13 12 13 12 14 12 14 10 17 10 17 11 18 11 18 2 16 2 16 1 11 1 11 9 17 9 17 1 10 1 10 9 18 9 18 19 20 21 19 20 21 -28.4534 151.5418 -179.9649 -0.0074 0.0216 179.979 -179.9646 -0.0072 0.0226 179.9801 0.0047 -179.9871 179.9818 -0.01 0.0047 -179.9981 -179.9723 0.0248 179.9745 0.0041 -0.0485 179.9811 -0.0429 179.9618 180.0 0.0047 -179.9673 0.0245 -0.0095 179.9824 -0.0334 179.9619 -179.9905 0.0047 -179.9674 0.0356 -0.0095 179.9935 -118.2712 118.3476 0.0437 61.7001 -61.6811 -179.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 5886 NPrTT= 31230 LenC2= 5304 LenP2D= 18265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.67D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.01063 0.01332 0.01362 0.01376 0.01834 0.01911 0.01929 0.01976 0.02119 0.02156 0.02157 0.02160 0.02253 0.06470 0.06838 0.07253 0.09654 0.09773 0.14925 0.15967 0.15999 0.16034 0.16042 0.17433 0.20033 0.22790 0.23553 0.23685 0.24861 0.25000 0.25000 0.25001 0.25072 0.25650 0.26950 0.29745 0.32796 0.34266 0.34467 0.34477 0.35024 0.35262 0.37018 0.39202 0.39578 0.41171 0.43291 0.44527 0.46146 0.46912 0.48532 0.52112 0.59031 0.69824 0.74304 0.81383 0.81816 0.84050 0.92264 RFO step: Lambda=-1.00741144D-06. 1 2 3 0.00187526 0.00000511 0.00000000 0.00000369 0.00000219 0.00000219 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.55691 1.95520 2.38574 2.41693 2.44307 2.50021 2.42467 2.76522 2.82755 2.65652 2.68585 2.85255 2.73452 2.66381 2.71634 2.64623 2.06615 2.06945 2.87447 2.09052 2.09053 2.07849 1.87418 2.12876 2.09488 2.05955 2.16922 2.03421 2.07976 2.07127 2.14427 2.06764 2.09285 2.05075 2.13958 2.13071 2.03674 2.11574 2.13409 2.12908 2.02002 2.09523 2.13001 2.05795 2.12453 2.07828 2.08038 2.08725 2.12347 2.07246 1.94107 1.94074 1.90251 1.87619 1.90136 1.90117 0.00168 -3.14151 3.13876 -0.00156 -0.00241 3.14045 -3.13476 0.00841 0.00672 -3.13329 0.00045 -3.14137 -3.14109 0.00027 -0.00006 3.14122 3.14149 -0.00042 3.14039 0.00225 -0.00116 -3.13930 -0.00043 -3.14052 3.13983 -0.00026 3.14000 -0.00138 -0.00029 3.14152 0.00380 -3.13929 -3.13944 0.00065 3.13951 -0.00177 -0.00052 3.14139 -2.09665 2.09622 0.00001 1.04141 -1.04891 3.13807 -0.00005 -0.00008 -0.00005 0.00018 0.00014 0.00014 0.00017 0.00001 -0.00003 -0.00007 -0.00009 0.00001 -0.00015 -0.00018 0.00002 -0.00010 0.00001 0.00000 -0.00009 -0.00003 -0.00001 -0.00001 -0.00012 -0.00008 -0.00006 0.00014 -0.00017 -0.00002 0.00018 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00008 0.00014 -0.00016 0.00002 -0.00004 0.00011 -0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00004 0.00004 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00002 0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00007 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00006 -0.00006 0.00006 -0.00006 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00008 -0.00003 -0.00007 0.00004 0.00009 0.00006 -0.00002 -0.00070 -0.00016 0.00005 -0.00004 -0.00083 -0.00026 0.00067 0.00036 0.00002 -0.00007 0.00023 -0.00042 -0.00012 0.00003 -0.00002 -0.00008 -0.00008 -0.00018 0.00002 0.00001 -0.00013 0.00005 0.00012 -0.00025 0.00013 -0.00025 -0.00006 0.00028 -0.00007 0.00015 -0.00008 -0.00026 -0.00012 0.00038 0.00010 -0.00030 0.00020 -0.00002 0.00035 -0.00033 -0.00012 0.00032 -0.00021 -0.00006 0.00008 -0.00002 -0.00006 0.00018 -0.00011 -0.00013 0.00002 0.00046 -0.00027 -0.00006 -0.00004 0.00109 0.00130 0.00022 -0.00033 0.00001 -0.00054 -0.00079 -0.00070 -0.00048 -0.00040 0.00034 -0.00026 0.00022 -0.00038 -0.00024 -0.00055 -0.00013 -0.00043 0.00122 -0.00053 0.00110 -0.00065 -0.00051 -0.00071 0.00008 -0.00012 0.00041 0.00098 -0.00016 0.00041 0.00011 0.00031 0.00002 0.00022 -0.00013 0.00018 -0.00004 0.00026 -0.00089 -0.00048 -0.00074 0.00090 0.00131 0.00105 0.00019 0.00062 0.00014 0.00027 0.00028 0.00098 0.00055 -0.00056 -0.00041 -0.00019 -0.00010 -0.00019 0.00024 -0.00026 -0.00012 -0.00016 0.00015 0.00010 -0.00013 -0.00009 -0.00004 0.00014 0.00051 -0.00035 0.00010 0.00025 -0.00031 0.00025 0.00006 0.00007 -0.00017 0.00010 0.00010 0.00003 -0.00013 -0.00008 0.00011 -0.00003 0.00045 -0.00049 0.00004 0.00007 -0.00022 0.00015 -0.00002 -0.00003 0.00005 -0.00007 -0.00017 0.00026 -0.00010 0.00003 -0.00040 -0.00017 0.00034 0.00032 -0.00224 -0.00191 0.00178 0.00144 0.00193 0.00160 0.00243 0.00115 0.00294 0.00166 -0.00056 0.00038 -0.00037 0.00057 0.00043 0.00115 0.00025 0.00097 0.00268 -0.00377 0.00287 -0.00358 0.00029 -0.00002 0.00064 0.00033 0.00052 -0.00039 0.00017 -0.00073 -0.00210 -0.00179 -0.00076 -0.00045 0.00135 0.00063 0.00008 -0.00063 -0.00315 -0.00289 -0.00305 0.00344 0.00370 0.00354 0.00016 -0.00008 -0.00002 0.00032 0.00024 0.00016 0.00029 0.00011 -0.00005 -0.00016 -0.00017 0.00004 -0.00018 -0.00039 -0.00009 -0.00019 0.00007 0.00002 -0.00031 -0.00007 -0.00003 0.00001 0.00056 -0.00023 -0.00015 0.00038 -0.00055 0.00020 0.00035 0.00000 -0.00002 0.00002 -0.00016 -0.00009 0.00025 0.00002 -0.00019 0.00017 0.00043 -0.00014 -0.00029 -0.00005 0.00011 -0.00006 -0.00008 0.00005 0.00003 -0.00014 0.00000 0.00013 -0.00023 0.00005 0.00006 -0.00044 0.00028 0.00028 -0.00115 -0.00061 0.00200 0.00112 0.00195 0.00106 0.00164 0.00044 0.00246 0.00126 -0.00022 0.00013 -0.00015 0.00020 0.00019 0.00060 0.00013 0.00054 0.00391 -0.00430 0.00397 -0.00423 -0.00021 -0.00073 0.00072 0.00020 0.00093 0.00060 0.00002 -0.00031 -0.00200 -0.00148 -0.00074 -0.00023 0.00123 0.00082 0.00004 -0.00037 -0.00404 -0.00337 -0.00379 0.00434 0.00501 0.00459 2.55708 1.95512 2.38572 2.41725 2.44331 2.50036 2.42496 2.76533 2.82749 2.65636 2.68568 2.85259 2.73434 2.66343 2.71626 2.64604 2.06622 2.06947 2.87416 2.09044 2.09051 2.07851 1.87474 2.12853 2.09473 2.05992 2.16867 2.03441 2.08011 2.07127 2.14425 2.06766 2.09269 2.05066 2.13983 2.13073 2.03654 2.11591 2.13451 2.12894 2.01973 2.09518 2.13012 2.05789 2.12445 2.07833 2.08040 2.08710 2.12347 2.07260 1.94085 1.94079 1.90258 1.87575 1.90164 1.90145 0.00052 3.14107 3.14076 -0.00045 -0.00046 3.14151 -3.13312 0.00885 0.00918 -3.13203 0.00024 -3.14124 -3.14124 0.00047 0.00013 -3.14136 -3.14157 0.00012 -3.13889 -0.00205 0.00282 3.13966 -0.00064 -3.14125 3.14055 -0.00006 3.14093 -0.00078 -0.00027 3.14120 0.00180 -3.14077 -3.14018 0.00042 3.14074 -0.00095 -0.00048 3.14102 -2.10069 2.09285 -0.00378 1.04575 -1.04390 -3.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000067 0.007897 0.001875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.164311e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 13 14 15 16 16 16 12 22 15 7 8 7 8 10 11 13 14 15 12 13 12 14 17 18 16 19 20 21 1.3531 1.0346 1.2625 1.279 1.2928 1.3231 1.2831 1.4633 1.4963 1.4058 1.4213 1.5095 1.447 1.4096 1.4374 1.4003 1.0934 1.0951 1.5211 1.1063 1.1063 1.0999 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 12 3 3 5 4 4 6 13 13 14 7 7 12 8 8 12 1 1 10 9 9 10 9 9 11 2 2 9 15 15 15 19 19 20 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 22 5 10 10 6 11 11 14 15 15 12 13 13 12 14 14 10 11 11 10 17 17 11 18 18 9 16 16 19 20 21 20 21 21 107.3827 121.9687 120.028 118.0033 124.2871 116.5515 119.1613 118.6751 122.8577 118.4672 119.9116 117.4992 122.5892 122.0804 116.6963 121.2232 122.2742 121.9873 115.7385 120.0477 122.0405 117.9118 121.7264 119.0766 119.197 119.5903 121.666 118.7433 111.2153 111.1964 109.0061 107.4976 108.9401 108.9288 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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|-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 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 22 22 3 3 5 5 4 4 6 6 14 14 15 15 13 13 15 15 13 13 14 14 7 7 13 13 7 7 12 12 8 8 14 14 8 8 12 12 2 2 2 9 9 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 10 11 12 13 12 13 12 14 12 14 10 17 10 17 11 18 11 18 2 16 2 16 1 11 1 11 9 17 9 17 1 10 1 10 9 18 9 18 19 20 21 19 20 0.0961 180.0048 179.8379 -0.0896 -0.1379 179.9346 -179.6087 0.4817 0.3851 -179.5245 0.026 -179.987 -179.9712 0.0157 -0.0034 -180.0212 -180.006 -0.0238 -180.069 0.1289 -0.0663 180.1316 -0.0245 -179.9385 179.8991 -0.0148 179.9086 -0.0789 -0.0168 179.9958 0.2177 -179.8681 -179.8767 0.0375 179.8808 -0.1014 -0.0297 179.9882 -120.1293 120.1043 0.0004 59.6685 -60.0979 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.09539999999987 AuxInfo=1/0/N:16,13,14,15,9,10,11,12,7,8,2,1,3,5,4,6/E:(2,3)(6,7)(9,10)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s1s10s11;s9s10;s9s11;s2s9;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.350778 0.000000 4.060281 6.230500 0.000000 4.060170 4.885264 7.027507 0.000000 2.447330 7.075045 2.195329 6.259106 0.000000 2.447361 6.297134 6.259257 2.195250 4.889082 0.000000 2.807641 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153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13227 0.85939 0.95457 0.88216 1.03268 1.23637 1.20528 0.25551 0.32462 0.43921 1.13253 0.85914 0.97752 0.86433 1.30985 1.12571 0.93545 0.40428 0.24497 0.34159 1.13269 0.85885 0.98864 0.92401 1.18437 1.08887 1.04126 0.32276 0.27606 0.35265 1.13268 0.85887 0.98656 0.92010 1.29846 0.97438 1.04661 0.38994 0.21760 0.36081 1.13262 0.85893 0.97867 0.93281 0.90536 1.36887 1.06502 0.16191 0.44228 0.37540 1.13272 0.85880 0.99220 0.92178 0.89952 1.39227 1.01624 0.16946 0.41247 0.34803 1.15950 0.83052 0.89449 0.58805 0.96813 1.01754 0.99066 0.06259 0.15565 0.30268 1.15950 0.83051 0.89571 0.58552 0.98615 0.99793 0.99350 0.09040 0.13818 0.30515 1.17426 0.81382 0.75642 0.41900 0.93095 0.92632 0.80268 -0.10990 -0.45119 0.23362 1.17414 0.81389 0.75808 0.30353 0.94729 0.81725 0.89864 -0.15822 -0.08595 0.23351 1.17419 0.81385 0.76190 0.32183 0.91732 0.85389 0.87811 -0.14989 -0.12983 0.22732 1.17436 0.81380 0.77861 0.30270 0.81132 0.96918 0.79101 0.03212 0.13348 0.17144 1.17435 0.81380 0.75638 0.62379 0.93454 0.97907 0.71169 0.15335 0.18914 0.19156 1.17438 0.81383 0.76115 0.60557 0.92434 1.00209 0.68696 0.23211 0.21000 0.15715 1.17457 0.81381 0.79392 0.31569 0.92705 0.88714 0.67454 0.06351 0.07761 0.16878 1.17415 0.81424 0.72698 0.71836 0.92111 0.90644 0.92929 0.22902 0.18083 0.18971 0.50898 0.17299 0.49943 0.15040 0.50934 0.24811 0.50926 0.24719 0.50670 0.21381 0.47047 0.14508 -2.9841 3.5394 -0.7899 4.6964 -99.8996 -116.2330 -86.3264 -4.2361 -2.5640 -1.0260 0.9201 -15.4133 14.4933 -4.2361 -2.5640 -1.0260 -7.2022 -12.3555 0.5671 -15.7278 54.9226 -7.2978 8.7800 -1.1095 -0.5806 -3.0523 -2504.2882 -2424.1653 -85.3749 -66.7940 -20.9916 20.0957 -0.3273 1.1296 0.5459 -858.8527 -402.6303 -329.5204 -8.6510 -2.2009 3.4169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.09539999999987 AuxInfo=1/0/N:16,13,14,15,9,10,11,12,7,8,2,1,3,5,4,6/E:(2,3)(6,7)(9,10)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s1s10s11;s9s10;s9s11;s2s9;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.436507 0.000000 4.180140 6.360442 0.000000 4.235654 4.744484 7.191770 0.000000 2.524932 7.224583 2.275550 6.471997 0.000000 2.643184 6.322118 6.533638 2.277413 5.159502 0.000000 2.901897 6.122330 1.278986 6.160693 1.323053 5.307455 0.000000 2.951320 5.064317 6.200875 1.292819 5.260473 1.283082 5.082533 0.000000 4.245963 2.398861 4.163661 4.124943 4.826287 4.856895 3.755508 3.799022 0.000000 2.452688 4.837653 2.377004 4.815248 2.389499 4.323550 1.463294 3.846292 2.438795 0.000000 2.440807 4.214786 4.819665 2.374781 4.239742 2.399187 3.796750 1.496273 2.464588 2.442681 0.000000 1.353060 5.111979 3.682032 3.699958 2.807408 2.886569 2.519317 2.567027 2.892923 1.447045 1.437427 0.000000 3.743608 3.684711 2.757917 4.990505 3.651231 5.121304 2.456243 4.326209 1.405772 1.409628 2.832536 2.505655 0.000000 3.714076 2.814468 4.998430 2.704951 5.038078 3.631760 4.256435 2.466249 1.421292 2.793727 1.400323 2.472635 2.431816 0.000000 5.754194 1.262479 5.146495 4.984697 6.192365 6.146952 5.016483 4.977342 1.509506 3.844414 3.823459 4.401196 2.560747 2.518723 0.000000 6.661761 2.433898 5.003884 6.473669 6.547080 7.458558 5.254330 6.356881 2.607815 4.417202 5.071724 5.338929 3.007576 3.897417 1.521102 0.000000 4.601887 4.074142 2.374884 6.062085 3.935116 6.190272 2.618209 5.419417 2.191452 2.150680 3.925139 3.474252 1.093360 3.441308 2.825486 2.674314 0.000000 4.595221 2.469294 6.067540 2.316809 6.112158 3.912992 5.351450 2.634417 2.175351 3.888831 2.157844 3.457690 3.421210 1.095107 2.698480 4.211020 4.349503 0.000000 6.634779 3.163642 4.614233 6.855548 6.283833 7.655262 4.986327 6.624745 2.906027 4.321503 5.278575 5.365954 2.978454 4.239589 2.180692 1.106255 2.456847 4.683572 0.000000 6.640546 3.163303 4.620480 6.859803 6.289245 7.656654 4.991912 6.627760 2.908781 4.326300 5.282506 5.370794 2.982371 4.242560 2.180461 1.106262 2.460131 4.685526 1.784245 0.000000 7.685750 2.542298 6.069849 7.077787 7.646808 8.289005 6.353820 7.125104 3.517515 5.495784 5.941381 6.347205 4.087871 4.665405 2.147843 1.099892 3.765618 4.763494 1.795391 1.795271 0.000000 1.034648 6.980330 3.570262 5.243149 1.593526 3.657229 2.326285 3.968426 4.656985 2.446265 3.277631 1.933324 3.852178 4.405500 6.150783 6.857097 4.516818 5.379762 6.731184 6.737060 7.926928 0.000000 0.5378378 0.4976131 0.2588976 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= 165 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 31230 LenC2= 5280 LenP2D= 18075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.03D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -867.516131618722 -867.588942756904 -0.072811138182 -865.433975140357 2.154967616548 -867.763315514110 -2.329340373753 -867.956861293920 -0.193545779810 -867.700503475252 0.256357818668 -868.007473225001 -0.306969749748 -868.057741138276 -0.050267913276 -868.068899582264 -0.011158443988 -868.071652808898 -0.002753226634 -868.071814069932 -0.000161261034 -868.071867263546 -0.000053193615 -868.071871896599 -0.000004633053 -868.071905865504 -0.000033968905 -868.071872424791 0.000033440713 -868.071908646664 -0.000036221873 -868.071910433605 -0.000001786940 -868.071910929507 -0.000000495902 -868.071910964079 -0.000000034572 -868.071910975435 -0.000000011355 -868.071910983726 -0.000000008292 -868.071910984117 -0.000000000391 -868.071910984165 -0.000000000048 -868.071910984156 0.000000000009 -868.071910984 24 8.658501976743e+02 -4.224229108993e+03 1.395068362725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17401848e+00 1.39251368e+00 -3.10755569e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.001431718 -0.037288324 0.001046085 -0.004413568 -0.028302155 0.000024413 -0.031833859 0.032648908 0.001994466 -0.031895174 -0.044527975 -0.000470962 0.062006826 0.013403046 -0.005359875 0.046211819 0.003045097 0.000355781 -0.022994217 -0.001921820 -0.000362850 0.009715378 -0.002411959 0.000045772 0.007389944 0.011461057 0.000319010 -0.028813507 -0.007947703 -0.001862029 -0.028867576 0.004586216 0.004663996 0.042927572 0.009503420 -0.002342957 -0.002977234 0.007293616 -0.000389928 0.005498257 -0.011069851 0.000734728 -0.032137820 0.011596651 -0.000092489 0.001895535 -0.006359241 -0.000036110 0.000185385 0.005272127 0.000171404 -0.000476435 -0.005019669 -0.000286395 0.001569119 0.008828686 -0.003648487 0.001617677 0.008835278 0.003673181 -0.002327726 -0.003348139 -0.000002395 0.009151324 0.031722732 0.001825642 0.062006826 0.017754371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.106125007914 -868.106218080990 -0.000093073075 -868.106139578806 0.000078502184 -868.106220727197 -0.000081148391 -868.106228182055 -0.000007454858 -868.106228396141 -0.000000214086 -868.106228458765 -0.000000062624 -868.106228497389 -0.000000038625 -868.106228497929 -0.000000000540 -868.106228498043 -0.000000000114 -868.106228498044 -0.000000000001 -868.106228498053 -0.000000000009 -868.106228498 12 8.645241836278e+02 -4.173806963270e+03 1.370779405409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.852076 -18.852048 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13235 0.85930 0.95788 0.89854 1.03485 1.19151 1.21817 0.24502 0.30102 0.46783 1.13257 0.85911 0.98003 0.86909 1.32024 1.09787 0.93879 0.41772 0.23562 0.34656 1.13277 0.85878 0.99502 0.93293 1.16732 1.07681 1.03982 0.32599 0.27843 0.35504 1.13277 0.85880 0.99274 0.93082 1.24130 0.99759 1.04452 0.37372 0.25012 0.37067 1.13273 0.85889 0.98228 0.95104 0.86204 1.33806 1.09689 0.16395 0.45218 0.41040 1.13280 0.85875 0.99784 0.92808 0.87311 1.38591 1.01703 0.17245 0.42945 0.35445 1.15965 0.83048 0.89085 0.65562 0.94286 0.99597 0.97183 0.06932 0.14774 0.30966 1.15966 0.83048 0.89450 0.64296 0.96068 0.97702 0.97100 0.08123 0.14953 0.31000 1.17434 0.81388 0.75169 0.48038 0.91072 0.91116 0.79343 -0.09354 -0.39337 0.23598 1.17426 0.81397 0.75535 0.35997 0.93007 0.77975 0.89778 -0.18521 -0.10149 0.24934 1.17432 0.81391 0.75711 0.40263 0.90314 0.81484 0.86906 -0.16001 -0.13617 0.23914 1.17443 0.81387 0.77674 0.33924 0.81235 0.94442 0.77398 0.03165 0.12713 0.16930 1.17437 0.81385 0.75481 0.63434 0.92029 0.97511 0.71776 0.14268 0.18110 0.19990 1.17442 0.81384 0.76060 0.62449 0.91750 0.99687 0.68145 0.19051 0.19125 0.16700 1.17465 0.81384 0.79431 0.33801 0.91079 0.87925 0.66342 0.06543 0.05987 0.17127 1.17418 0.81428 0.72532 0.72664 0.91970 0.90125 0.92353 0.22153 0.17942 0.19464 0.50525 0.19033 0.49517 0.16094 0.50336 0.25190 0.50335 0.25191 0.50425 0.22113 0.44003 0.17997 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O N N C C C C C C C C H H H H H H -0.306467 -0.197612 -0.162917 -0.193057 -0.248470 -0.149851 0.026024 0.022933 0.415338 0.326198 0.322033 0.036877 -0.514213 -0.517928 0.129174 -0.780479 0.304429 0.343894 0.244737 0.244735 0.274623 0.380001 0.00000 -1.26289463e+00 1.54824740e+00 6.43704060e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2100 3.9353 0.0164 5.0784 -98.4698 -116.5104 -87.8392 -5.0034 0.2167 0.1703 2.4700 -15.5706 13.1006 -5.0034 0.2167 0.1703 -17.8762 -5.9773 6.4795 -16.7518 57.1451 2.4022 6.9004 -0.9831 3.3490 -0.4061 -2539.6675 -2572.4732 -87.7727 -76.7751 17.1273 -6.0486 11.4338 14.5821 7.5043 -894.5812 -420.1715 -353.4024 3.2941 7.2707 -1.8084 0 -868.1062285 6.768E-9 1.121E-4 1.8363828,-11.5763457,9.739963,-3.7199274,0.1611213,0.1266376 C01 [X(C8H6N2O6)] -1.2628946 1.5482474 0.006437 @ 0.000023584 0.000075468 0.000033765 0.000029156 0.000046216 0.000142058 -0.000103883 0.000148849 0.000040716 -0.000021042 -0.000148793 0.000019285 0.000130559 0.000103246 -0.000014124 0.000178927 -0.000135850 0.000060820 0.000069025 -0.000279604 -0.000025500 -0.000210594 0.000284825 -0.000161159 0.000115468 -0.000024947 0.000118620 -0.000222871 -0.000187779 -0.000065591 -0.000097686 0.000048329 0.000117744 0.000036901 0.000145907 -0.000051805 0.000132230 -0.000025469 0.000012148 0.000045353 0.000005746 0.000034395 -0.000084657 0.000069102 -0.000413154 -0.000034024 -0.000114774 0.000141554 0.000012005 0.000022329 -0.000007161 0.000000149 -0.000000990 -0.000001715 0.000040220 -0.000004354 0.000040097 0.000016181 0.000039847 -0.000037489 0.000016177 0.000004512 0.000004258 -0.000071178 -0.000071815 0.000012237 220.09539999999987 AuxInfo=1/0/N:16,13,14,15,9,10,11,12,7,8,2,1,3,5,4,6/E:(2,3)(6,7)(9,10)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s1s10s11;s9s10;s9s11;s2s9;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000104086 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H6N2O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.09539999999987 0 1 AuxInfo=1/0/N:16,13,14,15,9,10,11,12,7,8,2,1,3,5,4,6/E:(2,3)(6,7)(9,10)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s1s10s11;s9s10;s9s11;s2s9;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30601.inp" -scrdir="/scratch/" chk=000104086-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000411 0.000112 0.016699 0.003346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.399626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.3971442755 172 408 172 58 58 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.09539999999987 AuxInfo=1/0/N:16,13,14,15,9,10,11,12,7,8,2,1,3,5,4,6/E:(2,3)(6,7)(9,10)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s1s10s11;s9s10;s9s11;s2s9;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.436507 0.000000 4.180140 6.360442 0.000000 4.235654 4.744484 7.191770 0.000000 2.524933 7.224584 2.275551 6.471998 0.000000 2.643184 6.322118 6.533638 2.277414 5.159502 0.000000 2.901897 6.122330 1.278986 6.160693 1.323054 5.307454 0.000000 2.951320 5.064317 6.200875 1.292819 5.260474 1.283082 5.082533 0.000000 4.245963 2.398861 4.163661 4.124942 4.826288 4.856894 3.755508 3.799022 0.000000 2.452688 4.837653 2.377004 4.815248 2.389499 4.323549 1.463294 3.846292 2.438794 0.000000 2.440806 4.214786 4.819664 2.374782 4.239742 2.399187 3.796749 1.496273 2.464588 2.442680 0.000000 1.353059 5.111980 3.682032 3.699958 2.807409 2.886568 2.519317 2.567027 2.892923 1.447045 1.437426 0.000000 3.743609 3.684711 2.757916 4.990505 3.651231 5.121304 2.456243 4.326209 1.405772 1.409629 2.832536 2.505656 0.000000 3.714076 2.814468 4.998429 2.704951 5.038079 3.631760 4.256435 2.466249 1.421291 2.793726 1.400323 2.472635 2.431816 0.000000 5.754194 1.262479 5.146494 4.984697 6.192365 6.146951 5.016482 4.977341 1.509506 3.844414 3.823459 4.401197 2.560747 2.518722 0.000000 6.661762 2.433898 5.003884 6.473670 6.547081 7.458558 5.254330 6.356881 2.607816 4.417202 5.071724 5.338930 3.007576 3.897417 1.521103 0.000000 4.601887 4.074142 2.374884 6.062085 3.935116 6.190271 2.618209 5.419417 2.191453 2.150680 3.925139 3.474252 1.093360 3.441308 2.825486 2.674315 0.000000 4.595220 2.469295 6.067539 2.316809 6.112158 3.912991 5.351449 2.634417 2.175350 3.888831 2.157844 3.457689 3.421210 1.095107 2.698479 4.211020 4.349503 0.000000 6.634779 3.163641 4.614232 6.855547 6.283833 7.655261 4.986327 6.624745 2.906028 4.321503 5.278574 5.365955 2.978454 4.239589 2.180692 1.106255 2.456846 4.683572 0.000000 6.640546 3.163303 4.620479 6.859803 6.289245 7.656653 4.991912 6.627760 2.908781 4.326300 5.282505 5.370794 2.982371 4.242560 2.180462 1.106263 2.460131 4.685526 1.784245 0.000000 7.685749 2.542297 6.069849 7.077787 7.646808 8.289004 6.353820 7.125104 3.517515 5.495784 5.941381 6.347206 4.087871 4.665405 2.147844 1.099891 3.765618 4.763494 1.795391 1.795272 0.000000 1.034649 6.980330 3.570262 5.243149 1.593526 3.657229 2.326285 3.968426 4.656985 2.446265 3.277631 1.933324 3.852178 4.405500 6.150783 6.857097 4.516818 5.379761 6.731183 6.737059 7.926929 0.000000 C8H6N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.09539999999987 AuxInfo=1/0/N:16,13,14,15,9,10,11,12,7,8,2,1,3,5,4,6/E:(2,3)(6,7)(9,10)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s1s10s11;s9s10;s9s11;s2s9;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5378378 0.4976131 0.2588976 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= 5886 NPrTT= 31230 LenC2= 5280 LenP2D= 18075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.03D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -867.514663603885 -867.576386773526 -0.061723169641 -865.244903753387 2.331483020139 -867.666803561605 -2.421899808217 -867.704302419810 -0.037498858206 -867.981437417039 -0.277134997229 -867.929327364040 0.052110053000 -868.075656538701 -0.146329174661 -868.085414080075 -0.009757541374 -868.101994634590 -0.016580554515 -868.105909705571 -0.003915070981 -868.106176566228 -0.000266860657 -868.106192345384 -0.000015779156 -868.106193822299 -0.000001476915 -868.106227237822 -0.000033415523 -868.106226925518 0.000000312305 -868.106227355471 -0.000000429954 -868.106227330594 0.000000024878 -868.106227502081 -0.000000171487 -868.106227514174 -0.000000012093 -868.106227516452 -0.000000002278 -868.106227516765 -0.000000000313 -868.106227516792 -0.000000000027 -868.106227516805 -0.000000000013 -868.106227517 24 8.645241870463e+02 -4.173806961215e+03 1.370779402377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280429. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.58D-15 1.45D-09 XBig12= 7.32D+02 1.88D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.58D-15 1.45D-09 XBig12= 1.19D+03 9.13D+00. 66 vectors produced by pass 2 Test12= 9.58D-15 1.45D-09 XBig12= 2.19D+00 1.77D-01. 66 vectors produced by pass 3 Test12= 9.58D-15 1.45D-09 XBig12= 2.64D-03 5.42D-03. 60 vectors produced by pass 4 Test12= 9.58D-15 1.45D-09 XBig12= 8.13D-07 1.00D-04. 20 vectors produced by pass 5 Test12= 9.58D-15 1.45D-09 XBig12= 6.73D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 9.58D-15 1.45D-09 XBig12= 2.15D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 346 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.573 6.391 176.645 0.058 0.059 51.376 469.936 45.631 442.248 0.571 0.439 77.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1040.300S 2017-07-29T01:09:01.000+02:00 -18.85208 -18.85205 -18.84794 -18.81939 -18.81666 -18.79045 -14.26237 -14.23374 -10.06487 -10.02951 -10.02821 -10.01785 -9.98984 -9.98071 -9.97873 -9.93032 -1.15952 -1.13103 -1.04687 -1.00014 -0.98687 -0.97438 -0.86896 -0.80957 -0.77687 -0.71053 -0.69952 -0.68186 -0.63220 -0.59572 -0.55111 -0.54512 -0.51977 -0.51887 -0.50923 -0.49528 -0.49118 -0.48095 -0.47510 -0.45334 -0.43571 -0.42190 -0.42169 -0.40984 -0.38956 -0.37266 -0.37200 -0.37006 -0.34203 -0.31762 -0.30928 -0.30814 -0.29318 -0.28434 -0.27238 -0.27215 -0.25150 -0.23887 -0.18680 -0.15673 -0.13557 -0.08234 -0.04695 -0.00947 0.02353 0.05270 0.05583 0.06577 0.09181 0.10157 0.10559 0.11157 0.11776 0.14183 0.14386 0.15368 0.16161 0.16403 0.19084 0.20109 0.20531 0.21186 0.22110 0.22916 0.23193 0.26176 0.26488 0.26764 0.27829 0.28380 0.29157 0.29855 0.32328 0.32786 0.33337 0.35339 0.35636 0.36521 0.37787 0.38529 0.40375 0.41782 0.44763 0.45788 0.46188 0.48811 0.49332 0.49505 0.50984 0.51921 0.52477 0.53561 0.56217 0.57843 0.58283 0.60976 0.62526 0.63180 0.64650 0.65949 0.67403 0.68100 0.71160 0.72067 0.72158 0.74187 0.75630 0.76973 0.78227 0.81939 0.82720 0.86018 0.90175 0.93212 0.95152 0.98178 0.99717 1.00633 1.03246 1.03376 1.04300 1.05892 1.08027 1.09386 1.13339 1.21979 1.30597 1.30879 1.37100 1.37845 1.50142 1.55709 1.62323 1.66130 1.74843 1.76179 22.19275 22.46127 22.52263 22.53480 22.57779 22.61491 22.64355 22.71383 31.28790 31.32966 41.39766 41.43418 41.47620 41.49727 41.51471 41.54476 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O N N C C C C C C C C H H H H H H -0.306466 -0.197612 -0.162917 -0.193057 -0.248470 -0.149852 0.026024 0.022931 0.415338 0.326200 0.322036 0.036875 -0.514214 -0.517931 0.129173 -0.780478 0.304430 0.343893 0.244736 0.244735 0.274623 0.380001 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O N N C C C C C C C C 0.073535 -0.197612 -0.162917 -0.193057 -0.248470 -0.149852 0.026024 0.022931 0.415338 0.326200 0.322036 0.036875 -0.209784 -0.174037 0.129173 -0.016383 0.00000 -1.26543559e+00 1.54618646e+00 2.02197506e-03 1.79572618e+02 6.39142953e+00 1.76644884e+02 5.77254197e-02 5.86684696e-02 5.13758164e+01 -44.6605 -4.8980 -4.2097 -0.0003 0.0005 0.0006 6.9491 50.9471 59.5649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.6553 50.9428 59.5602 102.5542 119.9553 132.2324 149.9380 185.0149 200.2445 301.9014 306.1608 310.0079 329.3676 370.9544 380.3485 445.5020 455.9922 482.9950 510.3260 565.2523 611.4509 646.7793 678.2746 688.1489 703.3036 710.0010 737.5921 768.2091 852.9480 881.4756 895.6158 944.6698 962.9360 1000.8760 1033.4592 1078.9498 1105.4215 1139.2131 1166.4852 1185.6254 1262.6623 1285.7614 1303.1167 1356.9510 1373.5536 1377.5525 1416.2529 1444.8252 1446.5764 1462.4162 1496.6302 1563.2835 1609.6134 1622.8639 2816.7931 2985.2285 3068.1413 3130.5480 3165.3998 3179.9870 15.2731 4.7526 10.3508 11.2981 7.9513 6.3123 1.0408 11.9424 4.8634 5.1644 7.9509 7.9341 11.8748 12.4899 6.4407 5.3396 13.2021 4.6867 3.3322 5.1462 4.8101 5.3863 3.8839 9.9161 9.3851 9.1604 8.0843 8.1013 9.6983 7.7815 1.0654 1.4605 1.9814 1.3927 1.8321 1.8059 5.2564 4.7332 2.0090 11.6160 3.0766 4.3298 2.2171 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