Gaussian 09 GINC-KIMIK2030 CBGUSER 000188284 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 152.12739999999997 0 1 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:1.3,2.3/rA:20SOOOCCCCC3C3HHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s7;s1s9;s5;s6;s7;s8;s8;s9;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16186.inp" -scrdir="/scratch/" chk=000188284.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 6 10 5 18 7 19 8 20 6 7 11 8 12 9 13 14 15 10 16 17 1.8185 1.7508 1.4299 0.9901 1.4337 0.9796 1.4236 0.9979 1.5288 1.5538 1.1202 1.5316 1.1153 1.501 1.1231 1.1095 1.1076 1.3311 1.0956 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 7 8 2 2 2 6 6 7 1 1 1 5 5 8 3 3 3 5 5 9 4 4 4 6 6 14 7 7 10 1 1 9 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 18 19 20 6 7 11 7 11 11 5 8 12 8 12 12 5 9 13 9 13 13 6 14 15 14 15 15 10 16 16 9 17 17 101.7407 111.2801 111.0605 109.9031 111.2295 109.2133 102.2539 113.3394 111.2271 108.9867 108.4256 105.2035 110.0286 113.1168 109.9331 110.0051 107.8033 110.4676 102.4885 116.6128 108.146 110.3494 111.3901 103.2888 109.5121 112.1998 110.9393 109.2302 125.956 113.0148 121.029 123.6063 113.0335 123.343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 10 6 6 18 18 18 19 19 19 20 20 20 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 1 1 1 5 5 5 12 12 12 3 3 5 5 13 13 7 7 16 16 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 10 10 5 5 5 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 8 12 9 17 6 7 11 5 9 13 6 14 15 1 8 12 1 8 12 1 8 12 3 9 13 3 9 13 3 9 13 4 14 15 4 14 15 4 14 15 10 16 10 16 10 16 1 17 1 17 -51.0312 -172.3211 69.2286 21.5008 -159.9627 62.0796 -63.7565 -179.114 -83.4011 45.065 162.6354 59.4993 -179.8725 -63.5938 -60.3784 55.9022 179.3024 63.1344 179.415 -57.1848 -173.6541 -57.3736 66.0266 -150.2043 84.9279 -40.0681 85.1844 -39.6834 -164.6794 -39.2512 -164.1191 70.8849 51.6853 -63.5587 173.9588 -66.488 178.2679 55.7854 170.1515 54.9074 -67.575 -118.801 61.3243 4.7057 -175.169 128.5795 -51.2953 0.913 -177.4748 -179.2216 2.3907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 120 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= 3570 NPrTT= 17630 LenC2= 3442 LenP2D= 12015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.09D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00361 0.00641 0.00892 0.01320 0.01522 0.01766 0.02281 0.02446 0.03948 0.04215 0.04433 0.04895 0.05061 0.05295 0.06224 0.06265 0.07445 0.07964 0.08118 0.11991 0.12050 0.13559 0.14949 0.15065 0.15957 0.16059 0.16787 0.18210 0.18918 0.19560 0.20791 0.21880 0.22945 0.25792 0.26664 0.28599 0.29434 0.31338 0.31603 0.32030 0.32177 0.32604 0.32864 0.34173 0.34443 0.35223 0.40094 0.41280 0.43463 0.48956 0.49713 0.51452 0.57439 RFO step: Lambda=-2.80715053D-07. 1 2 3 0.00201837 0.00000369 0.00000000 0.00000429 0.00000238 0.00000238 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D45 D46 D47 D48 D49 D50 D51 3.61775 3.42860 2.79813 1.88053 2.81424 1.87364 2.75207 1.88845 2.91781 2.92741 2.08625 2.91458 2.09120 2.85434 2.08701 2.08584 2.10647 2.57880 2.07367 2.06913 1.72193 1.88947 1.89066 1.87854 1.94904 1.93997 1.81686 1.98118 1.89457 1.87249 1.92148 1.91055 1.85562 1.97507 1.89506 1.90207 1.89355 1.94806 1.82583 1.99489 1.86896 1.92330 1.99393 1.84804 1.94213 1.93032 1.86287 1.88481 2.18833 2.03144 2.06340 2.21509 1.95217 2.11569 -0.73815 -2.91977 1.31132 0.21866 -2.94582 1.10345 -1.12856 -3.13905 -1.77075 0.44260 2.52214 0.73146 2.86007 -1.37946 -1.05643 1.08774 -3.08128 1.15330 -2.98571 -0.87154 -3.04950 -0.90533 1.20884 -2.79503 1.30207 -0.83328 1.27365 -0.91243 -3.04778 -0.81932 -3.00540 1.14243 1.08903 -0.99379 -3.03985 -1.06119 3.13917 1.09311 3.11179 1.02897 -1.01709 -1.85954 1.27639 0.29750 -2.84976 2.40292 -0.74433 -0.00815 -3.12490 3.13920 0.02245 0.00007 -0.00001 0.00008 0.00001 0.00013 -0.00002 0.00005 0.00004 -0.00003 -0.00005 0.00002 -0.00007 0.00000 -0.00009 0.00000 -0.00002 -0.00001 -0.00009 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00006 0.00003 -0.00004 -0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00005 0.00004 -0.00001 0.00005 0.00002 -0.00007 -0.00003 -0.00004 0.00007 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00000 -0.00001 -0.00001 0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00004 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00022 0.00016 0.00013 -0.00002 0.00032 0.00004 0.00020 0.00012 -0.00007 -0.00031 0.00005 -0.00016 -0.00002 -0.00027 0.00009 -0.00005 0.00000 0.00001 0.00000 0.00003 0.00004 0.00009 -0.00011 -0.00026 0.00007 -0.00007 -0.00011 0.00022 -0.00027 0.00013 0.00027 0.00007 -0.00045 -0.00032 0.00003 0.00040 -0.00066 0.00024 0.00028 -0.00032 0.00040 0.00010 -0.00036 -0.00006 0.00003 0.00046 -0.00013 0.00008 -0.00011 0.00065 -0.00054 0.00027 -0.00028 0.00001 0.00180 0.00197 0.00172 -0.00150 -0.00167 0.00308 0.00279 0.00273 -0.00410 -0.00483 -0.00441 0.00103 0.00135 0.00143 -0.00062 -0.00056 -0.00024 -0.00047 -0.00041 -0.00010 -0.00036 -0.00030 0.00001 -0.00153 -0.00110 -0.00132 -0.00175 -0.00132 -0.00154 -0.00163 -0.00120 -0.00142 -0.00060 -0.00061 -0.00088 -0.00077 -0.00079 -0.00106 -0.00088 -0.00089 -0.00116 0.00258 0.00288 0.00165 0.00195 0.00203 0.00233 -0.00013 0.00006 -0.00044 -0.00025 0.00028 -0.00024 0.00014 -0.00003 0.00027 -0.00007 0.00006 0.00000 -0.00001 0.00003 0.00000 -0.00007 -0.00002 -0.00013 -0.00009 -0.00004 -0.00001 -0.00007 0.00002 -0.00004 0.00036 -0.00018 -0.00009 -0.00035 0.00012 -0.00021 -0.00032 0.00004 0.00003 0.00032 0.00000 -0.00022 -0.00015 0.00032 -0.00011 0.00013 -0.00006 0.00000 -0.00037 0.00023 0.00007 0.00009 0.00012 -0.00053 -0.00011 0.00006 0.00043 0.00001 0.00003 0.00000 -0.00003 -0.00018 -0.00011 0.00028 0.00048 0.00022 0.00026 0.00007 -0.00019 0.00108 0.00109 0.00099 -0.00125 -0.00101 -0.00113 0.00163 0.00141 0.00106 -0.00057 -0.00062 -0.00033 -0.00072 -0.00077 -0.00048 -0.00027 -0.00032 -0.00003 0.00006 -0.00006 -0.00037 0.00003 -0.00008 -0.00039 -0.00025 -0.00036 -0.00067 -0.00108 -0.00052 -0.00082 -0.00114 -0.00059 -0.00088 -0.00130 -0.00074 -0.00104 0.00060 0.00044 0.00069 0.00053 0.00101 0.00085 -0.00067 -0.00038 -0.00050 -0.00022 0.00050 -0.00009 0.00027 -0.00006 0.00059 -0.00003 0.00025 0.00012 -0.00008 -0.00028 0.00006 -0.00023 -0.00004 -0.00040 -0.00001 -0.00009 -0.00001 -0.00006 0.00002 -0.00001 0.00040 -0.00008 -0.00020 -0.00061 0.00019 -0.00028 -0.00043 0.00027 -0.00024 0.00045 0.00028 -0.00015 -0.00060 -0.00001 -0.00008 0.00053 -0.00072 0.00024 -0.00009 -0.00008 0.00047 0.00019 -0.00024 -0.00058 -0.00007 0.00052 0.00030 0.00010 -0.00008 0.00065 -0.00057 0.00010 -0.00040 0.00029 0.00227 0.00219 0.00197 -0.00143 -0.00185 0.00416 0.00388 0.00372 -0.00536 -0.00583 -0.00554 0.00266 0.00275 0.00249 -0.00119 -0.00118 -0.00057 -0.00119 -0.00118 -0.00057 -0.00063 -0.00062 -0.00001 -0.00147 -0.00115 -0.00169 -0.00171 -0.00140 -0.00193 -0.00188 -0.00156 -0.00209 -0.00167 -0.00113 -0.00170 -0.00191 -0.00137 -0.00194 -0.00218 -0.00164 -0.00220 0.00318 0.00332 0.00234 0.00248 0.00304 0.00317 -0.00079 -0.00032 -0.00094 -0.00047 3.61825 3.42851 2.79839 1.88047 2.81483 1.87361 2.75232 1.88857 2.91772 2.92714 2.08631 2.91435 2.09116 2.85394 2.08701 2.08575 2.10646 2.57874 2.07369 2.06913 1.72234 1.88939 1.89046 1.87793 1.94923 1.93968 1.81643 1.98145 1.89433 1.87294 1.92176 1.91040 1.85502 1.97506 1.89498 1.90260 1.89283 1.94830 1.82574 1.99481 1.86943 1.92349 1.99369 1.84746 1.94205 1.93084 1.86317 1.88491 2.18825 2.03209 2.06283 2.21519 1.95178 2.11598 -0.73588 -2.91757 1.31329 0.21724 -2.94767 1.10761 -1.12468 -3.13533 -1.77610 0.43677 2.51661 0.73412 2.86282 -1.37696 -1.05762 1.08656 -3.08185 1.15211 -2.98689 -0.87211 -3.05013 -0.90595 1.20883 -2.79651 1.30092 -0.83497 1.27194 -0.91383 -3.04971 -0.82120 -3.00696 1.14034 1.08736 -0.99492 -3.04155 -1.06310 3.13780 1.09117 3.10962 1.02733 -1.01930 -1.85636 1.27971 0.29983 -2.84728 2.40595 -0.74116 -0.00894 -3.12522 3.13826 0.02198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000032 0.007156 0.002018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.456232e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 6 10 5 18 7 19 8 20 6 7 11 8 12 9 13 14 15 10 16 17 1.9144 1.8143 1.4807 0.9951 1.4892 0.9915 1.4563 0.9993 1.544 1.5491 1.104 1.5423 1.1066 1.5105 1.1044 1.1038 1.1147 1.3646 1.0973 1.0949 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 7 8 2 2 2 6 6 7 1 1 1 5 5 8 3 3 3 5 5 9 4 4 4 6 6 14 7 7 10 1 1 9 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 18 19 20 6 7 11 7 11 11 5 8 12 8 12 12 5 9 13 9 13 13 6 14 15 14 15 15 10 16 16 9 17 17 98.6596 108.2588 108.3267 107.6325 111.6718 111.1518 104.0983 113.5135 108.551 107.2857 110.0928 109.4665 106.3192 113.1632 108.5791 108.9804 108.4925 111.6156 104.6122 114.2985 107.0834 110.1969 114.2436 105.8849 111.2756 110.5991 106.7345 107.9916 125.3821 116.3932 118.224 126.9156 111.8513 121.2201 -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 = 0.0|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 10 10 10 6 6 18 18 18 19 19 19 20 20 20 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 1 1 1 5 5 5 12 12 12 3 3 5 5 13 13 7 7 16 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 6 6 6 10 10 5 5 5 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 5 8 12 9 17 6 7 11 5 9 13 6 14 15 1 8 12 1 8 12 1 8 12 3 9 13 3 9 13 3 9 13 4 14 15 4 14 15 4 14 15 10 16 10 16 10 16 1 17 1 -42.2931 -167.2903 75.1331 12.5285 -168.783 63.2231 -64.6616 -179.8546 -101.4563 25.3592 144.5081 41.9096 163.8698 -79.037 -60.5291 62.3231 -176.5442 66.0794 -171.0684 -49.9356 -174.7236 -51.8714 69.2614 -160.1437 74.6032 -47.7435 72.9747 -52.2784 -174.6251 -46.9438 -172.1969 65.4564 62.397 -56.9399 -174.1707 -60.8017 179.8614 62.6306 178.2926 58.9557 -58.2751 -106.5438 73.1318 17.0452 -163.2791 137.6771 -42.6472 -0.467 -179.0435 179.8627 -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 = 0.0|-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 0 152.12739999999997 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:1.3,2.3/rA:20SOOOCCCCC3C3HHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s7;s1s9;s5;s6;s7;s8;s8;s9;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.057984 0.000000 4.168378 3.598696 0.000000 2.888136 2.724086 5.366750 0.000000 2.720565 1.429897 2.414982 3.045453 0.000000 1.818464 2.442334 3.203265 2.441875 1.528806 0.000000 3.190791 2.433377 1.433703 4.461209 1.553828 2.575629 0.000000 2.667084 2.943966 4.537374 1.423589 2.553734 1.531581 3.946841 0.000000 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0.01819 0.05399 -0.01230 0.01542 -0.00067 -0.12793 0.00992 0.01584 0.03122 -0.04179 0.01233 0.15816 -0.01093 0.00878 0.00719 0.03756 -0.04581 0.00848 -0.00127 0.01755 0.02770 -0.02361 -0.01843 -0.01375 0.07443 -0.00431 0.04455 0.03735 0.01416 0.00647 -0.01304 -0.07731 0.00918 -0.01680 0.05041 -0.01409 0.09927 -0.02090 0.19622 0.02307 0.02246 0.32476 -0.17648 -0.29814 0.03884 0.05029 -0.01342 -0.16308 0.08110 -0.07276 -0.34714 0.12792 0.25503 0.24789 -0.43490 -0.18023 -0.09744 0.14176 -0.89110 0.07845 -0.14304 -0.14368 -0.51760 0.16208 0.13326 -0.15721 0.04358 -0.27345 0.34045 0.37403 -0.01740 -0.00738 -0.05802 0.01451 0.00316 0.00569 -0.00047 -0.00461 0.00624 -0.00104 0.00646 -0.01296 0.01539 0.00231 0.00000 -0.00004 0.00004 0.00110 0.00006 0.00044 0.00094 -0.00046 0.00010 0.00001 0.00000 0.00045 -0.00023 0.00012 0.00608 -0.00625 -0.00676 -0.00929 -0.00689 0.00797 -0.02694 -0.00941 0.05054 -0.04594 0.04320 -0.07186 0.04411 -0.03132 -0.03524 0.04461 -0.00644 0.06369 0.04229 -0.07025 -0.04607 -0.06981 0.00722 -0.04300 0.02893 0.03672 0.01200 -0.00209 -0.01837 0.03170 0.12321 0.32708 -0.00753 0.06212 -0.01597 -0.58127 0.07218 0.27241 -0.03572 -0.45122 -0.00250 1.25482 -0.11618 0.19981 0.15006 0.17162 -0.91681 0.02005 0.12807 -0.06970 0.07479 -0.01107 -0.18498 -0.04135 -0.33470 -0.00035 0.19244 0.23263 0.05477 -0.09967 -0.33220 -0.25108 -0.38309 0.19758 -0.00166 -0.08052 0.27825 0.15134 -0.07525 0.17590 -0.21174 -0.08462 0.25296 0.07967 -0.02459 0.13558 0.09472 0.33371 0.30132 -0.15644 1.03002 -1.15384 -0.89013 1.26699 -0.06371 0.85707 -0.34354 0.23557 1.23647 -0.43803 0.32556 0.10666 0.92205 0.05999 0.42547 -0.59474 0.11270 -0.10254 -0.04962 -0.14666 0.01591 -0.02736 -0.05327 0.00264 -0.01568 -0.01558 -0.01359 -0.03734 0.02636 0.00571 -0.00263 -0.05745 0.02289 -0.00024 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74104 1.22736 0.97753 1.00773 1.08025 0.85149 1.79420 1.79382 1.80922 0.21091 0.21152 0.20909 0.65529 0.64309 0.83946 0.39210 0.41000 0.86090 1.13227 0.85955 0.93906 0.90226 1.30326 1.09233 1.07297 0.50765 0.29433 0.32777 1.13231 0.85950 0.94504 0.89234 1.28711 1.19378 0.97838 0.50197 0.44187 0.18381 1.13228 0.85956 0.94138 0.89310 1.23653 1.26165 0.96544 0.46663 0.48144 0.18930 1.17446 0.81400 0.74346 0.54512 0.87501 0.94435 0.73046 -0.00179 0.28683 0.01890 1.17431 0.81401 0.71563 0.71011 0.91345 0.80286 0.92246 0.11420 0.06811 0.29394 1.17442 0.81401 0.74477 0.58902 0.86453 0.85216 0.84959 0.05877 0.03098 0.16801 1.17437 0.81422 0.74117 0.60759 0.85705 0.94447 0.79932 0.10093 0.21078 0.08612 1.17434 0.81423 0.74685 0.44907 0.93599 0.89514 0.80035 0.07879 -0.00855 0.23730 1.17437 0.81411 0.75148 0.64882 0.86963 0.97142 0.79638 0.02848 0.20688 0.28688 0.50764 0.22001 0.50528 0.22094 0.50565 0.23932 0.51224 0.24758 0.51484 0.28063 0.51106 0.24210 0.50972 0.22952 0.47878 0.16645 0.49217 0.16999 0.47087 0.17124 1.7953 0.5937 1.5836 2.4664 -77.6053 -68.6560 -63.7359 8.5610 -2.3252 -3.0576 -7.6062 1.3430 6.2632 8.5610 -2.3252 -3.0576 64.0641 12.4433 6.3561 5.6811 6.6109 8.2139 11.0236 -0.9166 1.5815 3.0005 -1257.8164 -562.5569 -272.1539 45.0755 -56.0753 44.0332 -24.1015 5.4321 -55.2220 -300.3910 -204.9183 -157.1574 -1.9458 -7.3390 -11.4659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.12739999999997 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:1.3,2.3/rA:20SOOOCCCCC3C3HHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s7;s1s9;s5;s6;s7;s8;s8;s9;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.200951 0.000000 4.187904 3.755332 0.000000 3.243342 2.823690 5.371395 0.000000 2.842549 1.480705 2.465982 3.080427 0.000000 1.914430 2.503023 3.128050 2.518790 1.544037 0.000000 3.336213 2.499530 1.489234 4.566284 1.549121 2.586968 0.000000 2.830517 3.060754 4.429015 1.456332 2.576102 1.542330 3.959069 0.000000 2.851023 3.179542 2.481241 5.073716 2.570392 3.046356 1.510452 4.543511 0.000000 1.814339 3.419528 3.485690 4.666938 2.976542 2.828924 2.555527 4.209410 1.364641 0.000000 3.820093 2.051263 2.567737 3.316872 1.103997 2.165065 2.152888 2.744675 3.482142 4.034925 0.000000 2.465808 3.441749 2.739612 3.447826 2.167359 1.106615 2.742905 2.171086 3.204161 3.100057 2.543828 0.000000 4.245186 2.618888 2.065757 5.123785 2.150498 3.506157 1.104399 4.722670 2.157083 3.348147 2.479545 3.770732 0.000000 2.981419 4.057670 5.118149 2.054065 3.529542 2.189751 4.766436 1.103780 5.141146 4.582419 3.766816 2.508831 5.636499 0.000000 3.806269 3.453767 4.380200 2.131091 2.804545 2.147416 4.177745 1.114698 5.057195 4.970568 2.518389 2.449993 4.846757 1.794702 0.000000 3.832104 4.050159 2.929117 6.143144 3.544695 4.132425 2.226930 5.636281 1.097341 2.117256 4.356411 4.198143 2.490777 6.227225 6.111826 0.000000 2.443262 4.367242 4.401537 5.509797 4.061999 3.832593 3.546440 5.130784 2.147115 1.094939 5.127035 4.050151 4.236249 5.370890 5.964322 2.451414 0.000000 2.737245 0.995133 4.114090 3.074831 2.026352 2.704159 2.709466 3.406662 2.878810 2.857203 2.883184 3.677564 2.914629 4.246626 4.045760 3.715375 3.666256 0.000000 3.985308 4.317901 0.991488 5.641473 2.974614 3.193534 2.032100 4.571391 2.454892 3.236388 3.259221 2.568741 2.826762 5.072830 4.634226 2.864372 4.034535 4.521527 0.000000 3.348160 1.982820 5.035942 0.999325 2.600637 2.571883 4.071741 2.000309 4.670977 4.452960 2.845299 3.606654 4.455231 2.867917 2.508085 5.687671 5.339616 2.345555 5.444356 0.000000 1.5761778 0.9639848 0.7805195 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= 127 127 127 128 128 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 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= 3570 NPrTT= 17630 LenC2= 3433 LenP2D= 11932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.20D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -857.440847341686 -857.462670742040 -0.021823400354 -857.649359952059 -0.186689210019 -857.653814765155 -0.004454813096 -857.664494802392 -0.010680037237 -857.665036616867 -0.000541814475 -857.665089379075 -0.000052762208 -857.665094896577 -0.000005517502 -857.665124267113 -0.000029370536 -857.665124270001 -0.000000002888 -857.665124402029 -0.000000132028 -857.665124447754 -0.000000045725 -857.665124449891 -0.000000002137 -857.665124450248 -0.000000000357 -857.665124450286 -0.000000000038 -857.665124450279 0.000000000007 -857.665124450 16 8.551251195940e+02 -3.381162535696e+03 9.890803960043e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.06314136e-01 2.33569502e-01 6.23024089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.030202879 0.038411053 0.003091399 -0.014212258 0.000104531 -0.033308995 0.019488569 -0.022960554 0.014621507 -0.018442199 0.005741757 -0.023677169 0.012166408 -0.014249104 0.002911853 0.003314796 -0.019594557 0.014558834 -0.004268470 -0.007427169 -0.012353884 -0.008055948 -0.006517151 0.009932618 0.028616483 -0.017548874 -0.009393284 0.001526067 0.021837988 0.004793710 0.004948806 0.010155779 0.004838246 -0.000825397 0.001454828 -0.004303957 -0.008891622 0.005220487 0.005989995 0.006409923 -0.004071217 0.002235258 0.004302523 -0.003187989 0.006419395 0.000604419 0.003226504 0.000249496 0.001877567 -0.000158184 -0.000087683 0.001236670 0.003931104 0.001405106 -0.000846809 0.004978480 0.008222216 0.001253353 0.000652292 0.003855339 0.038411053 0.012562725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -857.682720180637 -857.683047399957 -0.000327219321 -857.683028408437 0.000018991520 -857.683056785819 -0.000028377382 -857.683057048086 -0.000000262266 -857.683102401727 -0.000045353641 -857.683102542814 -0.000000141087 -857.683102511601 0.000000031214 -857.683102563068 -0.000000051467 -857.683102566302 -0.000000003235 -857.683102566497 -0.000000000195 -857.683102566532 -0.000000000035 -857.683102566532 0.000000000000 -857.683102567 13 8.544644058787e+02 -3.348312289870e+03 9.730032106035e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 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 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 -88.113156 -18.790059 -18.777209 -18.748073 -9.978528 -9.974712 -9.958668 -9.957718 -9.956037 -9.928868 -7.714244 -5.736994 -5.732258 -5.724201 -0.960640 -0.940660 -0.919593 -0.782984 -0.723055 -0.700599 -0.636066 -0.593364 -0.564339 -0.510088 -0.488722 -0.450167 -0.443998 -0.434080 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-0.01773 -0.04369 0.06731 0.02622 0.03919 -0.05885 -0.08591 -0.01245 0.01911 0.02685 0.04422 0.03079 0.00784 0.00817 -0.01314 0.03351 0.06862 0.07973 -0.21995 0.06485 -0.39470 -0.08086 -0.02370 -0.06592 0.09713 0.15122 0.06458 -0.74807 0.92920 0.69089 0.11589 -0.21639 -0.85228 -0.35940 0.26827 -0.02904 0.01040 -0.02816 0.33498 0.04048 -0.42685 0.04993 0.08906 0.23878 -0.10073 0.09479 -0.29732 -0.06753 -0.44918 0.38503 0.14202 -0.14416 -0.20563 -0.13971 0.13380 0.12952 -0.26649 -0.24697 0.24159 0.03467 -0.24177 0.00649 -0.03079 -0.40050 0.08640 0.18189 -0.05195 -0.95805 -0.42488 -0.18628 0.14542 1.00475 -1.66439 1.22623 0.27366 -0.94654 0.77679 -0.11150 -1.20190 -0.28601 0.57168 -0.67110 0.07248 -0.40615 -0.10965 0.19808 -0.00758 -0.02062 -0.09427 -0.02436 -0.03282 -0.01824 -0.00654 -0.03854 0.02046 0.01274 0.01228 0.00850 -0.08163 -0.00563 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74108 1.22730 0.97842 1.00736 1.08488 0.87232 1.79262 1.79280 1.80917 0.21145 0.21192 0.20944 0.62952 0.62578 0.83367 0.41187 0.44541 0.89124 1.13236 0.85947 0.94423 0.92172 1.29690 1.06881 1.06916 0.51408 0.27735 0.35861 1.13240 0.85942 0.94956 0.91352 1.31002 1.13488 0.97698 0.52608 0.41360 0.22537 1.13234 0.85951 0.94545 0.90376 1.16736 1.31606 0.95835 0.43091 0.52133 0.19885 1.17449 0.81400 0.74265 0.55400 0.87985 0.93951 0.71539 0.01082 0.25845 0.01633 1.17442 0.81402 0.71529 0.72802 0.90831 0.75590 0.92296 0.09966 0.10662 0.25279 1.17445 0.81400 0.74318 0.60185 0.87990 0.85436 0.81681 0.06156 0.06247 0.14093 1.17440 0.81422 0.73933 0.62401 0.84489 0.94185 0.79795 0.10599 0.18317 0.08144 1.17438 0.81427 0.74626 0.47558 0.92185 0.88598 0.80025 0.07088 -0.01428 0.25589 1.17448 0.81414 0.75109 0.66777 0.83913 0.96257 0.77616 0.05375 0.19749 0.28579 0.51323 0.21613 0.50702 0.21644 0.51319 0.22871 0.51412 0.25627 0.51118 0.29312 0.50993 0.24964 0.50922 0.23783 0.47832 0.16283 0.48597 0.16738 0.47025 0.17086 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O C C C C C C H H H H H H H H H H 0.223763 -0.442685 -0.441823 -0.433912 -0.105500 -0.477988 -0.149500 -0.307267 -0.131062 -0.522368 0.270637 0.276539 0.258100 0.229605 0.195700 0.240434 0.252945 0.358846 0.346644 0.358893 0.00000 1.11857967e+00 4.98567142e-01 5.87432160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8431 1.2672 1.4931 3.4523 -77.7623 -68.7237 -65.5669 6.9336 -3.8010 -2.4134 -7.0780 1.9606 5.1174 6.9336 -3.8010 -2.4134 87.4975 11.3833 4.4769 8.4105 11.6756 10.0767 13.0418 0.2520 -5.3455 6.4130 -1298.0896 -591.6606 -316.9659 1.9144 -68.7071 33.3685 -18.5122 3.4876 -57.7492 -309.2750 -216.2313 -169.1656 -6.9034 -15.0887 -12.2699 0 -857.6831026 5.518E-9 8.378E-5 -5.2623173,1.4576484,3.8046689,5.154927,-2.8259232,-1.7943063 C01 [X(C6H10O3S1)] 1.1185797 0.4985671 0.5874322 @ 0.000022868 0.000067082 -0.000001650 -0.000029065 -0.000007565 -0.000086868 0.000050333 -0.000071997 0.000099868 -0.000085366 0.000089750 -0.000004991 0.000108033 0.000022367 0.000206136 -0.000115041 -0.000207790 -0.000032453 -0.000103873 0.000269114 -0.000202204 0.000189979 -0.000019964 0.000118487 -0.000141968 -0.000109576 0.000019914 0.000153145 -0.000015527 -0.000010467 -0.000028813 -0.000017756 -0.000047809 0.000023036 0.000053772 0.000004918 0.000038840 -0.000020387 0.000028465 -0.000043638 -0.000031687 -0.000041565 -0.000016121 -0.000009052 -0.000037764 -0.000012148 0.000059672 -0.000010912 -0.000063410 0.000009940 0.000027710 0.000015125 0.000014666 0.000005160 0.000005275 -0.000008962 -0.000024617 0.000032810 -0.000066101 -0.000009356 152.12739999999997 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:1.3,2.3/rA:20SOOOCCCCC3C3HHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s7;s1s9;s5;s6;s7;s8;s8;s9;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000188284 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.12739999999997 0 1 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:1.3,2.3/rA:20SOOOCCCCC3C3HHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s7;s1s9;s5;s6;s7;s8;s8;s9;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16773.inp" -scrdir="/scratch/" chk=000188284-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 000188284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000379 0.000095 0.034356 0.011439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.572814e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.1615587540 128 292 128 43 43 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 0 152.12739999999997 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:1.3,2.3/rA:20SOOOCCCCC3C3HHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s7;s1s9;s5;s6;s7;s8;s8;s9;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.200952 0.000000 4.187904 3.755332 0.000000 3.243342 2.823690 5.371395 0.000000 2.842549 1.480706 2.465982 3.080427 0.000000 1.914431 2.503023 3.128049 2.518789 1.544037 0.000000 3.336213 2.499530 1.489234 4.566284 1.549121 2.586967 0.000000 2.830517 3.060755 4.429016 1.456332 2.576103 1.542331 3.959069 0.000000 2.851023 3.179542 2.481241 5.073717 2.570393 3.046356 1.510452 4.543512 0.000000 1.814338 3.419528 3.485690 4.666937 2.976542 2.828924 2.555527 4.209410 1.364641 0.000000 3.820093 2.051263 2.567737 3.316872 1.103997 2.165063 2.152888 2.744675 3.482142 4.034925 0.000000 2.465808 3.441750 2.739612 3.447826 2.167360 1.106615 2.742905 2.171086 3.204162 3.100057 2.543828 0.000000 4.245186 2.618888 2.065757 5.123785 2.150498 3.506156 1.104399 4.722670 2.157083 3.348147 2.479546 3.770732 0.000000 2.981419 4.057671 5.118150 2.054065 3.529542 2.189752 4.766436 1.103780 5.141146 4.582419 3.766816 2.508831 5.636499 0.000000 3.806269 3.453767 4.380201 2.131091 2.804545 2.147416 4.177744 1.114698 5.057195 4.970567 2.518389 2.449993 4.846757 1.794702 0.000000 3.832103 4.050158 2.929116 6.143143 3.544694 4.132425 2.226929 5.636280 1.097340 2.117256 4.356410 4.198142 2.490776 6.227225 6.111825 0.000000 2.443262 4.367242 4.401537 5.509797 4.061999 3.832593 3.546439 5.130784 2.147114 1.094939 5.127034 4.050151 4.236249 5.370891 5.964322 2.451414 0.000000 2.737245 0.995134 4.114090 3.074831 2.026353 2.704159 2.709466 3.406663 2.878810 2.857203 2.883183 3.677564 2.914628 4.246627 4.045760 3.715374 3.666256 0.000000 3.985307 4.317900 0.991488 5.641473 2.974613 3.193533 2.032099 4.571390 2.454891 3.236388 3.259220 2.568740 2.826762 5.072830 4.634225 2.864371 4.034534 4.521526 0.000000 3.348160 1.982821 5.035942 0.999324 2.600638 2.571883 4.071741 2.000309 4.670977 4.452960 2.845299 3.606655 4.455232 2.867917 2.508085 5.687671 5.339616 2.345556 5.444355 0.000000 C6H10O3S 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 0 152.12739999999997 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:1.3,2.3/rA:20SOOOCCCCC3C3HHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s7;s1s9;s5;s6;s7;s8;s8;s9;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.5761777 0.9639847 0.7805194 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= 3570 NPrTT= 17630 LenC2= 3433 LenP2D= 11932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.20D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -857.465582484687 -857.465753910291 -0.000171425604 -857.664199296924 -0.198445386633 -857.667885301903 -0.003686004979 -857.682248363664 -0.014363061761 -857.682942181789 -0.000693818125 -857.683019315308 -0.000077133519 -857.683028914747 -0.000009599439 -857.683128075847 -0.000099161100 -857.683128070711 0.000000005136 -857.683128348500 -0.000000277789 -857.683128415552 -0.000000067051 -857.683128420362 -0.000000004810 -857.683128421024 -0.000000000662 -857.683128421073 -0.000000000049 -857.683128421070 0.000000000002 -857.683128421080 -0.000000000009 -857.683128421 17 8.544643599182e+02 -3.348312079279e+03 9.730030321853e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164191. 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= 8256 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= 5.80D-15 1.59D-09 XBig12= 1.64D+02 8.13D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.80D-15 1.59D-09 XBig12= 3.53D+01 8.23D-01. 60 vectors produced by pass 2 Test12= 5.80D-15 1.59D-09 XBig12= 2.73D-01 5.11D-02. 60 vectors produced by pass 3 Test12= 5.80D-15 1.59D-09 XBig12= 1.85D-04 1.50D-03. 40 vectors produced by pass 4 Test12= 5.80D-15 1.59D-09 XBig12= 1.65D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 5.80D-15 1.59D-09 XBig12= 1.28D-12 1.38D-07. 1 vectors produced by pass 6 Test12= 5.80D-15 1.59D-09 XBig12= 3.69D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 285 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.268 2.873 92.339 -6.179 3.714 70.366 182.657 27.572 182.926 -11.083 8.672 121.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT590S 2017-10-25T21:13:35.000+02:00 -88.11316 -18.79007 -18.77721 -18.74805 -9.97853 -9.97472 -9.95867 -9.95771 -9.95605 -9.92888 -7.71425 -5.73700 -5.73226 -5.72420 -0.96064 -0.94066 -0.91958 -0.78299 -0.72306 -0.70060 -0.63607 -0.59337 -0.56434 -0.51009 -0.48872 -0.45017 -0.44400 -0.43409 -0.43090 -0.41436 -0.38954 -0.38637 -0.36247 -0.33720 -0.31690 -0.31209 -0.29451 -0.29155 -0.28274 -0.25617 -0.23033 -0.21835 -0.20770 -0.06160 -0.02158 0.01516 0.02727 0.04262 0.07898 0.08283 0.09395 0.11265 0.12287 0.12880 0.13669 0.14676 0.15692 0.16679 0.17352 0.18372 0.20632 0.21912 0.24202 0.26908 0.28247 0.28775 0.31392 0.32091 0.32882 0.33134 0.35493 0.37257 0.38643 0.39095 0.40541 0.42170 0.43896 0.44163 0.48161 0.48256 0.55733 0.57218 0.60312 0.61557 0.63021 0.65013 0.65582 0.67618 0.72589 0.74740 0.78175 0.81455 0.85058 0.85728 0.87346 0.90813 0.91817 0.95208 0.96037 0.96642 1.00193 1.04008 1.06213 1.07223 1.09751 1.10836 1.13086 1.18738 1.21794 1.28371 1.37821 1.63814 1.64312 1.68386 5.11674 5.12888 5.25808 7.41210 22.34744 22.47481 22.55144 22.59114 22.61715 22.66166 41.47109 41.49109 41.50385 191.66399 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 S O O O C C C C C C H H H H H H H H H H 0.223614 -0.442674 -0.441815 -0.433941 -0.105524 -0.477813 -0.149497 -0.307252 -0.131226 -0.522264 0.270613 0.276518 0.258098 0.229587 0.195705 0.240504 0.252975 0.358852 0.346650 0.358891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O C C C C C C 0.223614 -0.083822 -0.095165 -0.075050 0.165089 -0.201295 0.108601 0.118040 0.109278 -0.269289 0.00000 -1.17646709e+00 5.50180581e-01 -3.98073170e-01 1.02267502e+02 2.87301751e+00 9.23389577e+01 -6.17869759e+00 3.71394097e+00 7.03657403e+01 -11.4714 -0.0016 -0.0015 0.0015 11.5836 19.4839 52.7658 100.5696 120.7972 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 52.7137 100.5642 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