Gaussian 09 GINC-KIMIK2068 CBGUSER 000285356 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.0965999999999 0 1 AuxInfo=1/0/N:8,11,13,10,14,7,12,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1,12.1,13.1/rA:20OO1O1O1NNCC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s7;s2s5s6;s5;s8;s1s3s11;s10;s4s6s13;s7;s8;s10;s11;s6;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28477.inp" -scrdir="/scratch/" chk=000285356.chk nprocshared=4 mem=3GB #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 000285356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 13 13 7 12 9 12 14 7 9 10 9 14 19 8 15 11 16 13 17 12 18 14 20 1.4484 1.4399 1.2172 1.1894 1.2081 1.494 1.4422 1.4073 1.4018 1.4535 1.0321 1.5308 1.1163 1.3356 1.0866 1.3529 1.1042 1.4908 1.0815 1.4545 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 14 1 1 1 5 5 8 7 7 11 2 2 5 5 5 13 8 8 12 1 1 3 10 10 14 4 4 6 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 12 9 10 10 14 19 19 5 8 15 8 15 15 11 16 16 5 6 6 13 17 17 12 18 18 3 11 11 14 20 20 6 13 13 109.3903 117.9309 120.445 121.6126 125.0469 116.9043 118.0488 106.9096 104.6009 106.7335 112.4097 110.6437 114.88 109.5641 120.0486 130.3865 120.4255 123.9072 115.6674 120.7379 116.0601 123.202 109.9437 129.727 120.3292 117.575 106.4487 135.9708 122.9466 121.6944 115.3589 116.4862 129.5257 113.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 9 9 9 10 10 10 7 7 10 10 7 7 9 9 14 14 19 19 9 9 19 19 1 1 5 5 15 15 7 7 16 16 5 5 17 17 8 8 18 18 10 10 20 20 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 7 7 7 12 12 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 5 8 15 3 11 1 8 15 1 8 15 2 6 2 6 13 17 13 17 2 5 2 5 4 13 4 13 11 16 11 16 11 16 12 18 12 18 14 20 14 20 1 3 1 3 4 6 4 6 117.3491 -2.0535 -124.2146 -178.3601 2.3604 -168.5526 -54.3251 75.5913 12.6569 126.8845 -103.1991 1.2821 -178.7316 -179.9424 0.0439 178.8486 -1.0617 0.1035 -179.8068 179.7354 -0.2505 -0.2516 179.7625 -179.7743 0.2896 0.2125 -179.7236 0.9599 -179.3406 -114.6692 65.0303 117.625 -62.6755 0.4784 -179.6577 -179.1802 0.6838 -0.0561 -179.9328 179.8476 -0.0292 -1.7558 179.1632 178.3654 -0.7155 179.9476 -0.1265 -0.1684 179.7575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 120 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= 4656 NPrTT= 24622 LenC2= 4309 LenP2D= 15244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.54D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00790 0.00991 0.01189 0.01227 0.01297 0.01394 0.01479 0.01888 0.01974 0.02089 0.02237 0.02724 0.04378 0.04596 0.05925 0.06700 0.08551 0.14774 0.15630 0.15986 0.15999 0.16112 0.17388 0.17974 0.21591 0.22501 0.24031 0.24401 0.24971 0.25529 0.26098 0.27766 0.29507 0.31801 0.32919 0.33808 0.34354 0.34542 0.35210 0.35548 0.35947 0.36584 0.37730 0.38538 0.39534 0.42635 0.43036 0.46161 0.53127 0.57060 0.83730 0.98705 1.07055 RFO step: Lambda=-3.79668700D-06. 1 2 3 0.00183185 0.00000392 0.00000000 0.00000513 0.00000399 0.00000399 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.76184 2.76078 2.38872 2.33267 2.38330 2.81825 2.68239 2.63621 2.63614 2.71739 1.93813 2.88272 2.08708 2.56336 2.06090 2.59349 2.06253 2.81714 2.05881 2.76483 2.05994 1.89218 2.00479 2.14204 2.13624 2.23160 2.02099 2.03040 1.90659 1.84036 1.91922 1.98242 1.87536 1.93970 1.91008 2.11965 2.25317 2.12370 2.17074 1.98870 2.12627 2.01186 2.14456 1.91705 2.24459 2.12151 2.11768 1.86440 2.30111 2.10863 2.11530 2.05911 2.09338 2.21517 1.97457 2.17172 0.03514 -2.05738 3.11635 -0.02596 2.80963 -1.42461 0.72816 -0.34754 1.70141 -2.42900 0.01543 -3.13557 -3.11064 0.02153 -3.13079 0.04360 -0.00594 -3.11473 3.10090 -0.03099 -0.01865 3.13265 -3.13048 0.02213 -0.01103 3.14158 -0.03277 3.13203 -2.11983 1.04496 2.04619 -1.07220 0.01721 -3.13482 3.13329 -0.01874 -0.00393 -3.12729 3.10235 -0.02101 0.00501 -3.13740 -3.12701 0.01377 -3.13264 -0.00298 -0.00871 3.12095 0.00028 -0.00028 -0.00021 0.00005 -0.00013 -0.00016 0.00010 0.00020 0.00016 -0.00007 0.00000 -0.00022 0.00016 0.00006 -0.00001 -0.00006 0.00007 -0.00019 -0.00008 -0.00002 -0.00002 0.00010 0.00011 0.00003 -0.00014 -0.00009 0.00008 0.00002 0.00012 -0.00017 0.00001 0.00002 -0.00001 0.00003 0.00007 -0.00002 -0.00005 -0.00004 -0.00006 0.00011 0.00001 0.00007 -0.00008 0.00002 0.00000 -0.00003 -0.00007 -0.00001 0.00008 0.00007 -0.00013 0.00006 -0.00009 0.00005 0.00005 -0.00004 -0.00003 0.00003 -0.00003 0.00003 0.00006 -0.00006 -0.00002 0.00006 -0.00006 -0.00002 -0.00007 0.00007 -0.00008 0.00006 -0.00002 -0.00007 -0.00002 -0.00006 0.00018 0.00004 0.00014 -0.00001 0.00022 -0.00017 0.00027 -0.00012 0.00002 0.00003 -0.00003 -0.00002 -0.00006 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00013 -0.00009 -0.00008 -0.00003 -0.00002 0.00005 -0.00004 0.00003 -0.00021 0.00020 -0.00026 0.00016 -0.00025 0.00041 -0.00007 -0.00022 -0.00020 0.00120 0.00045 0.00001 -0.00011 0.00018 0.00005 0.00053 -0.00014 -0.00002 -0.00013 0.00002 -0.00012 0.00004 0.00007 -0.00014 0.00005 0.00042 0.00080 -0.00057 -0.00029 0.00006 -0.00007 0.00002 -0.00017 -0.00029 -0.00085 0.00015 0.00078 0.00029 0.00007 -0.00033 0.00027 0.00045 -0.00052 0.00009 0.00009 -0.00036 0.00033 0.00018 -0.00005 -0.00013 0.00010 -0.00034 0.00024 0.00016 0.00027 -0.00043 0.00005 0.00011 -0.00012 -0.00112 -0.00103 -0.00077 0.00205 0.00042 0.00913 0.00874 0.00979 0.00934 0.00895 0.01000 -0.00063 0.00071 -0.00083 0.00051 0.00012 -0.00178 0.00035 -0.00155 0.00229 0.00090 0.00153 0.00013 0.00473 -0.00284 0.00550 -0.00207 0.00135 0.00065 0.00167 0.00096 0.00032 -0.00039 -0.00112 -0.00080 -0.00035 -0.00003 -0.00253 -0.00225 -0.00051 -0.00023 0.00045 -0.00143 0.00016 -0.00172 -0.00467 0.00352 -0.00494 0.00326 0.00083 -0.00076 0.00012 0.00048 0.00033 -0.00173 -0.00055 0.00018 0.00023 -0.00032 -0.00004 -0.00100 0.00038 0.00010 0.00016 -0.00003 0.00022 -0.00038 -0.00016 0.00018 -0.00009 -0.00049 -0.00059 0.00055 0.00005 0.00007 0.00009 -0.00014 0.00061 0.00013 0.00075 -0.00012 -0.00088 -0.00041 0.00005 0.00048 -0.00055 -0.00042 0.00049 -0.00005 0.00013 0.00062 -0.00078 -0.00020 0.00002 0.00018 -0.00012 0.00045 -0.00033 -0.00027 -0.00073 0.00100 -0.00020 0.00014 0.00010 0.00155 0.00128 0.00129 -0.00318 -0.00037 -0.01084 -0.01034 -0.01158 -0.01040 -0.00990 -0.01114 -0.00146 0.00091 -0.00190 0.00047 -0.00149 -0.00054 -0.00102 -0.00007 0.00344 0.00100 0.00218 -0.00026 0.00172 -0.00176 0.00300 -0.00048 -0.00183 -0.00098 -0.00260 -0.00175 -0.00107 -0.00022 0.00164 0.00142 0.00072 0.00050 0.00015 0.00079 -0.00085 -0.00021 -0.00081 0.00241 -0.00061 0.00262 -0.00267 0.00110 -0.00331 0.00046 0.00058 -0.00035 0.00005 0.00026 0.00013 -0.00053 -0.00010 0.00019 0.00012 -0.00014 0.00001 -0.00047 0.00025 0.00008 0.00003 -0.00001 0.00009 -0.00034 -0.00008 0.00004 -0.00004 -0.00006 0.00023 0.00000 -0.00022 0.00014 0.00001 -0.00012 0.00044 -0.00016 -0.00009 0.00003 -0.00010 -0.00011 0.00012 0.00015 -0.00028 0.00003 -0.00003 0.00004 0.00021 0.00026 -0.00045 -0.00002 -0.00003 0.00006 -0.00002 0.00012 -0.00010 -0.00012 -0.00046 0.00056 -0.00016 0.00024 -0.00002 0.00043 0.00024 0.00052 -0.00113 0.00005 -0.00171 -0.00160 -0.00179 -0.00106 -0.00095 -0.00114 -0.00209 0.00163 -0.00274 0.00098 -0.00137 -0.00231 -0.00067 -0.00161 0.00573 0.00190 0.00370 -0.00013 0.00645 -0.00459 0.00849 -0.00255 -0.00048 -0.00033 -0.00094 -0.00079 -0.00075 -0.00060 0.00053 0.00062 0.00038 0.00047 -0.00238 -0.00147 -0.00136 -0.00044 -0.00036 0.00099 -0.00045 0.00090 -0.00735 0.00462 -0.00825 0.00372 2.76242 2.76042 2.38877 2.33293 2.38343 2.81772 2.68228 2.63641 2.63626 2.71725 1.93814 2.88225 2.08733 2.56345 2.06093 2.59349 2.06263 2.81680 2.05873 2.76487 2.05989 1.89212 2.00503 2.14204 2.13602 2.23174 2.02100 2.03028 1.90703 1.84020 1.91912 1.98246 1.87526 1.93959 1.91020 2.11981 2.25290 2.12373 2.17070 1.98874 2.12648 2.01212 2.14412 1.91702 2.24455 2.12157 2.11766 1.86451 2.30101 2.10852 2.11484 2.05968 2.09323 2.21541 1.97455 2.17215 0.03539 -2.05687 3.11522 -0.02591 2.80791 -1.42621 0.72637 -0.34860 1.70046 -2.43015 0.01334 -3.13395 -3.11338 0.02251 -3.13217 0.04129 -0.00661 -3.11634 3.10663 -0.02909 -0.01495 3.13252 -3.12403 0.01754 -0.00254 3.13903 -0.03325 3.13170 -2.12077 1.04417 2.04544 -1.07280 0.01774 -3.13420 3.13367 -0.01826 -0.00631 -3.12875 3.10099 -0.02145 0.00465 -3.13641 -3.12746 0.01467 -3.13998 0.00163 -0.01695 3.12467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000104 0.008710 0.001832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.602537e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 13 13 7 12 9 12 14 7 9 10 9 14 19 8 15 11 16 13 17 12 18 14 20 1.4615 1.4609 1.2641 1.2344 1.2612 1.4914 1.4195 1.395 1.395 1.438 1.0256 1.5255 1.1044 1.3565 1.0906 1.3724 1.0914 1.4908 1.0895 1.4631 1.0901 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 7 7 7 9 9 9 14 1 1 1 5 5 8 7 7 11 2 2 5 5 5 13 8 8 12 1 1 3 10 10 14 4 4 6 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 12 9 10 10 14 19 19 5 8 15 8 15 15 11 16 16 5 6 6 13 17 17 12 18 18 3 11 11 14 20 20 6 13 13 108.4141 114.8663 122.7296 122.3978 127.8615 115.7943 116.3332 109.2395 105.4449 109.9629 113.5845 107.4502 111.1368 109.4395 121.4471 129.0974 121.6792 124.3742 113.9442 121.8262 115.2713 122.8743 109.8387 128.6053 121.5533 121.3342 106.822 131.8437 120.8158 121.1977 117.9786 119.9421 126.9197 113.1348 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 12 12 12 7 7 9 9 9 10 10 10 7 7 10 10 7 7 9 9 14 14 19 19 9 9 19 19 1 1 5 5 15 15 7 7 16 16 5 5 17 17 8 8 18 18 10 10 20 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 7 7 7 12 12 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 5 8 15 3 11 1 8 15 1 8 15 2 6 2 6 13 17 13 17 2 5 2 5 4 13 4 13 11 16 11 16 11 16 12 18 12 18 14 20 14 20 1 3 1 3 4 6 4 124.4303 2.0136 -117.8793 178.5536 -1.4872 160.9798 -81.6241 41.7206 -19.9125 97.4836 -139.1717 0.8843 -179.6552 -178.2268 1.2338 -179.3813 2.498 -0.3401 -178.4608 177.6683 -1.7755 -1.0686 179.4876 -179.363 1.2681 -0.632 179.9992 -1.8774 179.4521 -121.4575 59.872 117.2378 -61.4327 0.986 -179.612 179.5245 -1.0735 -0.2251 -179.1803 177.7514 -1.2038 0.2872 -179.7596 -179.1644 0.7888 -179.4868 -0.1709 -0.4988 -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 = 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0.000000 3.403305 5.422489 2.884388 8.116376 4.458150 6.476895 3.422749 2.207075 5.356460 4.956592 1.089474 2.260344 6.164922 6.933153 4.106357 2.724066 4.613458 0.000000 5.650407 2.557830 7.806744 2.528417 3.282551 1.025616 4.507215 5.158740 2.059855 3.760516 6.380215 6.696079 3.349388 2.104305 4.549009 4.904348 4.848069 7.231400 0.000000 4.766138 5.233099 6.207303 2.732467 3.409979 3.416077 4.682182 5.489216 3.969524 2.149804 5.965766 5.601832 1.090072 2.196661 5.406512 5.922014 2.529626 6.776286 4.264254 0.000000 1.5963004 0.4117606 0.3502156 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= 148 148 149 149 149 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 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= 4656 NPrTT= 24622 LenC2= 4286 LenP2D= 15136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.43D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -717.631075185322 -716.745306110430 0.885769074892 -717.323826096876 -0.578519986446 -717.894818936944 -0.570992840068 -717.926678350402 -0.031859413458 -717.976811780567 -0.050133430165 -717.979865190811 -0.003053410244 -717.981074462475 -0.001209271664 -717.981114868567 -0.000040406091 -717.981132697424 -0.000017828857 -717.981227836942 -0.000095139518 -717.981227255362 0.000000581580 -717.981228250849 -0.000000995487 -717.981228310921 -0.000000060073 -717.981228365881 -0.000000054959 -717.981228369347 -0.000000003466 -717.981228369494 -0.000000000147 -717.981228369509 -0.000000000015 -717.981228369522 -0.000000000013 -717.981228370 19 7.154908351817e+02 -3.407534056053e+03 1.110249799394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.97398624e-01 8.67687023e-01 -5.94159752e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.007130105 0.001659487 0.010850471 0.014274946 0.064774501 -0.010230067 0.054513204 -0.054552526 -0.012095958 -0.074684493 -0.029410369 -0.010678012 -0.012339026 -0.008015100 -0.000911709 0.019159936 -0.007141505 0.006157714 -0.002673716 0.002708166 0.002986005 -0.016020353 0.014783851 0.010065180 -0.010012661 -0.052652853 0.011049255 0.017442862 0.009062968 0.003695462 0.016781251 -0.014188919 -0.004834879 -0.038868286 0.045235015 0.005465115 -0.017246579 -0.016356723 -0.000335133 0.056054728 0.036839469 0.004556702 -0.002372867 0.001098460 -0.008542553 0.000958077 0.001405101 -0.001460969 -0.006185022 0.006457441 -0.002959203 0.001647465 0.002549685 -0.005117528 0.004150946 -0.004783466 0.001956421 0.002549692 0.000527317 0.000383685 0.074684493 0.022888243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -717.996809961069 -717.998017529799 -0.001207568730 -717.997982403981 0.000035125819 -717.998028117929 -0.000045713949 -717.998028642779 -0.000000524850 -717.998070566360 -0.000041923581 -717.998070682976 -0.000000116616 -717.998070724757 -0.000000041781 -717.998070840465 -0.000000115709 -717.998070860890 -0.000000020425 -717.998070864481 -0.000000003590 -717.998070864578 -0.000000000097 -717.998070864575 0.000000000003 -717.998070864593 -0.000000000018 -717.998070865 14 7.148966330629e+02 -3.384526424226e+03 1.098936675229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.842410 -18.800841 -18.777851 -18.761987 -14.102217 -14.073726 -10.074230 -10.066087 -10.050500 -10.035766 -9.995441 -9.977108 -9.970454 -9.940658 -1.046432 -1.015055 -0.987080 -0.973058 -0.923536 -0.875327 -0.788349 -0.756000 -0.701827 -0.656786 -0.618701 -0.588297 -0.566399 -0.540832 -0.531410 -0.495490 -0.492678 -0.463567 -0.443414 -0.439640 -0.417427 -0.413546 -0.410047 -0.400446 -0.386613 -0.374006 -0.370839 -0.356112 -0.340868 -0.304751 -0.296844 -0.268113 -0.266047 -0.264870 -0.237033 -0.231043 -0.130909 -0.096872 -0.061730 -0.021690 0.016846 0.038223 0.046996 0.059839 0.075136 0.084648 0.093724 0.097850 0.114830 0.120393 0.126358 0.133037 0.144371 0.161656 0.171765 0.189901 0.208064 0.223446 0.233121 0.236237 0.264444 0.272616 0.276486 0.278378 0.297552 0.299211 0.306447 0.319973 0.325834 0.330665 0.337380 0.347051 0.354641 0.360407 0.373952 0.393042 0.403328 0.423588 0.435760 0.443412 0.445502 0.460464 0.478206 0.501656 0.512622 0.540091 0.576360 0.589423 0.608585 0.623442 0.677301 0.686917 0.695217 0.716123 0.731397 0.750519 0.757847 0.760718 0.784137 0.793999 0.795383 0.803410 0.825761 0.837930 0.862724 0.893792 0.924275 0.941911 0.955016 0.973744 0.992286 1.066949 1.098117 1.134741 1.154030 1.213138 1.278879 1.330103 1.359752 1.435526 1.618079 1.651505 1.679266 1.729385 22.243181 22.312424 22.362329 22.425352 22.475943 22.477959 22.636708 22.657535 31.422541 31.447312 41.475173 41.506579 41.521668 41.538811 29.115797 29.116652 29.117486 29.117374 22.044559 22.043651 15.958758 15.957236 15.959366 15.958143 15.955999 15.954707 15.954566 15.954025 2.382365 2.292364 2.685896 2.550100 2.300111 2.207317 1.778543 1.749011 1.900576 1.628081 1.911669 1.607348 1.760760 1.501627 1.495451 1.550899 1.432151 1.346634 1.535548 1.560326 1.719410 1.901323 1.725561 2.033827 1.895889 2.318086 1.693421 2.223217 1.544120 1.620341 2.136815 2.369922 2.309407 2.304324 1.833501 2.434057 1.817714 1.857623 2.234426 2.046763 2.465481 2.199295 1.698938 1.771695 2.050902 1.383030 2.068559 1.544573 1.562860 2.336082 1.891674 1.688995 1.546998 1.283064 1.572891 1.398384 2.040953 1.471134 1.685916 2.025727 1.479697 1.925239 1.862234 1.593033 1.821316 1.687893 1.477742 1.781591 1.873104 2.111758 2.206435 1.757992 1.610366 1.770314 1.657992 1.708695 2.021664 1.883040 2.958266 2.144399 1.638302 2.580382 3.127267 2.157163 3.149215 2.580959 2.317015 2.961703 2.344409 2.292026 2.354771 2.481731 2.572556 2.482408 2.703599 2.624441 2.569326 2.825529 2.563137 2.592655 2.670852 2.955302 2.722352 2.692628 2.747473 2.788880 2.983844 2.900344 2.928878 2.983121 2.904360 2.974389 2.769329 2.841885 2.891732 2.810426 2.917958 2.887932 3.650725 3.943923 5.058726 5.204096 5.196533 5.244349 57.404856 57.403468 57.399128 57.397696 57.394790 57.392728 57.393296 57.395491 80.074661 80.075896 105.848033 105.841303 105.843897 105.843411 7.148966330629D+02 PT1157.300S 2018-03-29T02:13:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N C C C C C C C C H H H H H H -0.259785 -0.243438 -0.130744 -0.199630 -0.225936 -0.420559 -0.105012 -0.108794 0.244493 -0.049984 -0.339955 0.167883 -0.301302 0.164173 0.286829 0.321068 0.301394 0.283605 0.360499 0.255195 0.00000 -14.07373 -10.07423 -10.06609 -10.05050 -10.03577 -9.99544 -9.97711 -9.97045 -9.94066 -1.04643 -1.01505 -0.98708 -0.97306 -0.92354 -0.87533 -0.78835 -0.75600 -0.70183 -0.65679 -0.61870 -0.58830 -0.56640 -0.54083 -0.53141 -0.49549 -0.49268 -0.46357 -0.44341 -0.43964 -0.41743 -0.41355 -0.41005 -0.40045 -0.38661 -0.37401 -0.37084 -0.35611 -0.34087 -0.30475 -0.29684 -0.26811 -0.26605 -0.26487 -0.23703 -0.23104 -0.13091 -0.09687 -0.06173 -0.02169 0.01685 0.03822 0.04700 0.05984 0.07514 0.08465 0.09372 0.09785 0.11483 0.12039 0.12636 0.13304 0.14437 0.16166 0.17176 0.18990 0.20806 0.22345 0.23312 0.23624 0.26444 0.27262 0.27649 0.27838 0.29755 0.29921 0.30645 0.31997 0.32583 0.33067 0.33738 0.34705 0.35464 0.36041 0.37395 0.39304 0.40333 0.42359 0.43576 0.44341 0.44550 0.46046 0.47821 0.50166 0.51262 0.54009 0.57636 0.58942 0.60859 0.62344 0.67730 0.68692 0.69522 0.71612 0.73140 0.75052 0.75785 0.76072 0.78414 0.79400 0.79538 0.80341 0.82576 0.83793 0.86272 0.89379 0.92427 0.94191 0.95502 0.97374 0.99229 1.06695 1.09812 1.13474 1.15403 1.21314 1.27888 1.33010 1.35975 1.43553 1.61808 1.65150 1.67927 1.72939 22.24318 22.31242 22.36233 22.42535 22.47594 22.47796 22.63671 22.65754 31.42254 31.44731 41.47517 41.50658 41.52167 41.53881 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 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0.95944 -0.40423 0.34766 0.49525 0.70848 0.58652 -0.05188 -0.86685 -0.16403 -0.09723 0.11638 0.31337 -0.11289 0.25070 -1.06296 0.30172 -1.09777 -1.79624 -0.81092 -0.02966 0.39700 -1.35137 -0.70113 1.44984 2.76987 1.70398 1.81437 2.18931 0.52619 -0.35029 -0.24718 -0.34415 -0.04083 0.11792 0.10989 -0.00798 0.01483 0.04617 -0.01513 0.03780 0.09939 0.04428 0.02099 -0.01541 -0.02527 -0.02848 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13248 0.85918 0.95694 0.91538 1.05510 1.14905 1.18902 0.26006 0.34874 0.38909 1.13252 0.85918 0.97229 0.86388 1.28307 1.02861 1.06867 0.42996 0.22991 0.39826 1.13257 0.85908 0.98602 0.84245 1.09040 1.05099 1.22464 0.28482 0.28995 0.40046 1.13254 0.85914 0.97739 0.85575 1.05156 1.29773 1.02008 0.22814 0.43830 0.37258 1.15918 0.83106 0.82748 0.69765 0.95393 0.97870 1.16183 0.10274 0.03758 0.42626 1.15921 0.83105 0.83299 0.72932 0.97715 0.99184 1.14420 0.13880 0.13071 0.46066 1.17444 0.81407 0.75451 0.58759 0.75212 0.85497 0.93022 -0.01178 0.12349 0.12242 1.17450 0.81407 0.77068 0.49565 0.87564 0.84150 0.85299 0.07442 0.13500 0.08124 1.17444 0.81444 0.79380 0.12103 0.84916 0.86598 0.79595 0.15030 0.04914 0.15629 1.17443 0.81417 0.77201 0.43754 0.99311 0.82710 0.76003 0.06683 0.01161 0.20547 1.17441 0.81416 0.76165 0.52021 0.90401 0.81925 0.88946 0.12251 0.11542 0.18165 1.17469 0.81398 0.80814 0.26726 0.78945 0.82421 0.81837 0.08354 0.11123 0.13862 1.17429 0.81423 0.74822 0.53054 0.88450 0.94712 0.81903 -0.04612 0.15991 0.25202 1.17456 0.81414 0.79610 0.23364 0.89890 0.83464 0.75207 0.06481 0.11079 0.16649 0.50293 0.18950 0.50505 0.20210 0.50669 0.20331 0.50550 0.21089 0.48045 0.15428 0.50578 0.23256 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N C C C C C C C C H H H H H H -0.255028 -0.266352 -0.161392 -0.233203 -0.176411 -0.395917 -0.102051 -0.115694 0.229473 -0.062297 -0.302736 0.170513 -0.283736 0.153863 0.307572 0.292853 0.289995 0.283614 0.365275 0.261661 0.00000 7.30369391e-01 5.91278499e-01 -8.47036093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8564 1.5029 -2.1530 3.2156 -103.6867 -84.0332 -77.6113 3.6694 -8.6275 -0.8528 -15.2429 4.4105 10.8324 3.6694 -8.6275 -0.8528 32.0578 -28.7279 3.4390 -3.2244 77.7721 -15.3744 7.0678 9.6284 0.7486 4.3517 -3495.5209 -744.3805 -204.2512 -82.1802 -80.7964 18.9899 21.5833 7.0712 23.7411 -648.4420 -481.4139 -149.1747 5.5282 5.4070 0.6062 0 -717.9980709 5.56E-9 2.513E-4 -11.3327495,3.279119,8.0536305,2.7280869,-6.414306,-0.6340655 C01 [X(C8H6N2O4)] 0.7303694 0.5912785 -0.8470361 @ 0.000520238 -0.000154539 -0.000169168 -0.000074335 -0.000198082 0.000241328 0.000033336 -0.000004460 0.000095815 0.000162424 0.000095296 -0.000474404 0.000398272 0.000341658 -0.000074661 -0.000249551 0.000054709 -0.000329117 -0.000473804 0.000074496 -0.000243589 -0.000043290 -0.000112823 0.000272614 0.000109534 0.000093474 -0.000413618 -0.000156277 -0.000143948 0.000117524 0.000090107 -0.000090955 0.000066008 -0.000273058 0.000067184 -0.000123757 -0.000029602 0.000081209 -0.000421907 -0.000118725 -0.000078742 0.001276478 0.000039708 0.000119189 0.000112372 0.000000748 -0.000026071 -0.000009755 0.000014473 -0.000102214 -0.000007227 -0.000027872 0.000013779 0.000089585 -0.000019217 -0.000025822 0.000009363 0.000096891 -0.000003338 -0.000013887 188.0965999999999 AuxInfo=1/0/N:8,11,13,10,14,7,12,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1,12.1,13.1/rA:20OO1O1O1NNCC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s7;s2s5s6;s5;s8;s1s3s11;s10;s4s6s13;s7;s8;s10;s11;s6;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000285356 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H6N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:8,11,13,10,14,7,12,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1,12.1,13.1/rA:20OO1O1O1NNCC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s7;s2s5s6;s5;s8;s1s3s11;s10;s4s6s13;s7;s8;s10;s11;s6;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29034.inp" -scrdir="/scratch/" chk=000285356-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 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 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 (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| 0.001285 0.000254 0.050655 0.020475 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.274965e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.6950633048 152 360 152 50 50 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 0 188.0965999999999 AuxInfo=1/0/N:8,11,13,10,14,7,12,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1,12.1,13.1/rA:20OO1O1O1NNCC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s7;s2s5s6;s5;s8;s1s3s11;s10;s4s6s13;s7;s8;s10;s11;s6;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.126306 0.000000 2.352382 6.251057 0.000000 6.298946 4.690139 8.199432 0.000000 2.407604 2.344626 4.532034 4.116738 0.000000 4.745339 2.352652 6.869935 2.338538 2.359682 0.000000 1.461501 2.724629 3.540405 5.605711 1.491352 3.705778 0.000000 2.377081 3.232531 3.538186 6.357661 2.524214 4.451667 1.525469 0.000000 3.677878 1.264056 5.848181 3.655413 1.419458 1.394986 2.453431 3.220390 0.000000 2.770163 3.618091 4.556484 3.651150 1.395024 2.734905 2.533761 3.451891 2.466351 0.000000 2.370088 4.562796 2.490244 7.284977 3.457245 5.589036 2.354660 1.356473 4.429813 4.024604 0.000000 1.460940 5.048745 1.234396 7.307537 3.455498 5.796438 2.370497 2.331300 4.703980 3.722606 1.490768 0.000000 4.130253 4.143050 5.847518 2.438862 2.418447 2.421079 3.796785 4.641489 2.879490 1.372418 5.295154 5.068483 0.000000 5.055591 3.700239 6.997580 1.261187 2.858479 1.437979 4.348992 5.142482 2.544819 2.466057 6.065218 6.073179 1.463087 0.000000 2.111381 2.429843 4.204336 5.996294 2.105174 3.906230 1.104434 2.182172 2.568412 3.316376 3.089498 3.104017 4.459351 4.780974 0.000000 3.411728 2.929927 4.582644 6.371155 2.949465 4.368061 2.291791 1.090580 3.184822 4.003767 2.212521 3.399963 5.005466 5.234080 2.687693 0.000000 2.333490 4.450175 3.726487 4.590108 2.106502 3.822813 2.681132 3.526357 3.412899 1.091446 3.722923 3.107551 2.168161 3.476889 3.577719 4.298777 0.000000 3.403305 5.422489 2.884389 8.116376 4.458150 6.476895 3.422749 2.207075 5.356460 4.956592 1.089474 2.260344 6.164922 6.933153 4.106357 2.724066 4.613458 0.000000 5.650407 2.557831 7.806744 2.528417 3.282551 1.025616 4.507216 5.158740 2.059855 3.760516 6.380215 6.696079 3.349387 2.104305 4.549009 4.904349 4.848069 7.231400 0.000000 4.766138 5.233099 6.207303 2.732467 3.409979 3.416077 4.682182 5.489216 3.969524 2.149804 5.965766 5.601831 1.090072 2.196661 5.406512 5.922014 2.529626 6.776286 4.264254 0.000000 C8H6N2O4 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 0 188.0965999999999 AuxInfo=1/0/N:8,11,13,10,14,7,12,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1,12.1,13.1/rA:20OO1O1O1NNCC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s7;s2s5s6;s5;s8;s1s3s11;s10;s4s6s13;s7;s8;s10;s11;s6;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.5963005 0.4117607 0.3502156 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= 4656 NPrTT= 24622 LenC2= 4286 LenP2D= 15136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.43D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -717.632617884856 -716.509341302163 1.123276582693 -717.169489180935 -0.660147878772 -717.892636906119 -0.723147725185 -717.929333120255 -0.036696214135 -717.989017289945 -0.059684169690 -717.995264931977 -0.006247642032 -717.997870460490 -0.002605528513 -717.997962623565 -0.000092163076 -717.997988343632 -0.000025720067 -717.997991144655 -0.000002801023 -717.998050851808 -0.000059707153 -717.998050635053 0.000000216755 -717.998051005637 -0.000000370585 -717.998051087876 -0.000000082239 -717.998051128379 -0.000000040503 -717.998051130987 -0.000000002608 -717.998051131162 -0.000000000175 -717.998051131174 -0.000000000013 -717.998051131173 0.000000000001 -717.998051131 20 7.148966683932e+02 -3.384526469713e+03 1.098936686884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407872. 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= 11628 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= 8.10D-15 1.59D-09 XBig12= 3.91D+02 1.21D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.10D-15 1.59D-09 XBig12= 1.77D+02 2.13D+00. 60 vectors produced by pass 2 Test12= 8.10D-15 1.59D-09 XBig12= 1.20D+00 1.64D-01. 60 vectors produced by pass 3 Test12= 8.10D-15 1.59D-09 XBig12= 1.34D-03 4.12D-03. 53 vectors produced by pass 4 Test12= 8.10D-15 1.59D-09 XBig12= 4.93D-07 6.91D-05. 9 vectors produced by pass 5 Test12= 8.10D-15 1.59D-09 XBig12= 3.52D-11 5.07D-07. 2 vectors produced by pass 6 Test12= 8.10D-15 1.59D-09 XBig12= 7.10D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.074 2.921 108.509 0.084 -0.402 59.719 328.665 11.703 237.498 9.912 -8.095 98.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT736.600S 2018-03-29T02:16:51.000+02:00 -18.84242 -18.80084 -18.77785 -18.76199 -14.10222 -14.07372 -10.07423 -10.06609 -10.05050 -10.03576 -9.99544 -9.97710 -9.97045 -9.94065 -1.04643 -1.01506 -0.98708 -0.97306 -0.92354 -0.87533 -0.78834 -0.75600 -0.70183 -0.65679 -0.61870 -0.58830 -0.56640 -0.54083 -0.53141 -0.49549 -0.49268 -0.46356 -0.44341 -0.43964 -0.41743 -0.41355 -0.41005 -0.40045 -0.38661 -0.37400 -0.37084 -0.35612 -0.34087 -0.30475 -0.29685 -0.26812 -0.26605 -0.26487 -0.23703 -0.23104 -0.13091 -0.09687 -0.06173 -0.02169 0.01684 0.03823 0.04700 0.05984 0.07513 0.08464 0.09373 0.09785 0.11483 0.12039 0.12635 0.13305 0.14436 0.16166 0.17179 0.18994 0.20807 0.22346 0.23314 0.23624 0.26440 0.27265 0.27651 0.27837 0.29754 0.29920 0.30643 0.31998 0.32583 0.33066 0.33739 0.34704 0.35464 0.36041 0.37397 0.39303 0.40336 0.42356 0.43577 0.44341 0.44550 0.46046 0.47821 0.50163 0.51262 0.54010 0.57638 0.58942 0.60859 0.62344 0.67730 0.68691 0.69523 0.71612 0.73138 0.75053 0.75785 0.76074 0.78414 0.79400 0.79536 0.80342 0.82575 0.83793 0.86272 0.89380 0.92429 0.94192 0.95505 0.97378 0.99231 1.06694 1.09812 1.13474 1.15404 1.21315 1.27889 1.33010 1.35975 1.43554 1.61809 1.65151 1.67927 1.72937 22.24318 22.31243 22.36233 22.42536 22.47594 22.47796 22.63671 22.65754 31.42254 31.44731 41.47517 41.50658 41.52166 41.53881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N C C C C C C C C H H H H H H -0.254962 -0.266352 -0.161380 -0.233201 -0.176457 -0.395930 -0.102175 -0.115629 0.229535 -0.062189 -0.302676 0.170410 -0.283756 0.153857 0.307583 0.292839 0.289970 0.283595 0.365276 0.261644 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 O O O O N N C C C C C C C C -0.254962 -0.266352 -0.161380 -0.233201 -0.176457 -0.030654 0.205408 0.177210 0.229535 0.227781 -0.019081 0.170410 -0.022112 0.153857 0.00000 -7.48388165e-01 6.71382738e-01 7.68067195e-01 1.61074414e+02 2.92093292e+00 1.08508643e+02 8.38955526e-02 -4.02496624e-01 5.97186097e+01 -12.1713 -3.8953 0.0003 0.0008 0.0009 4.6605 15.6692 60.8759 81.4653 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 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