Gaussian 09 GINC-KIMIK2072 CBGUSER 000072150 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.12279999999993 0 1 AuxInfo=1/0/N:8,7,9,10,11,6,2,4,3,5,1/CRV:4.3,5.3,8.1,10.1/rA:18SOOO1O1NCCCC3C3HHHHHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s7;s3s5s9;s7;s9;s8;s8;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19450.inp" -scrdir="/scratch/" chk=000072150.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 8 9 10 17 11 18 10 11 7 9 16 8 10 12 14 15 11 13 1.8096 1.8052 1.3556 0.9809 1.3554 0.981 1.2221 1.2221 1.4719 1.4656 1.0193 1.5237 1.4935 1.0982 1.0953 1.0939 1.4878 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 11 7 7 9 6 6 6 8 8 10 1 1 1 7 7 14 1 1 1 6 6 11 2 2 4 3 3 5 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 17 18 9 16 16 8 10 12 10 12 12 7 14 15 14 15 15 6 11 13 11 13 13 4 7 7 5 9 9 93.0564 111.936 111.9478 105.2521 110.7094 110.3805 107.948 107.2605 109.6064 111.69 111.7935 108.4302 103.7679 109.3529 110.4905 112.5025 111.9635 108.6785 108.4422 109.5535 109.9374 108.8882 109.5674 110.4156 124.2601 110.6803 125.0595 124.2675 110.6777 125.0547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 17 17 18 18 9 9 9 16 16 16 7 7 7 16 16 16 6 6 6 10 10 10 12 12 12 6 6 8 8 12 12 1 1 6 6 13 13 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 9 9 9 10 10 11 11 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 14 15 6 11 13 4 7 5 9 8 10 12 8 10 12 1 11 13 1 11 13 1 14 15 1 14 15 1 14 15 2 4 2 4 2 4 3 5 3 5 3 5 15.7055 -104.54 135.8814 11.5592 130.282 -108.2107 0.008 179.8909 0.0505 179.9203 50.0263 170.5207 -71.9559 169.3003 -70.2053 47.3182 -36.3843 -155.5267 83.6168 -155.8772 84.9804 -35.8762 -40.0577 78.0294 -159.2294 -157.7353 -39.6482 83.0929 80.5653 -161.3476 -38.6064 179.3561 -0.7621 -62.554 117.3278 61.0671 -119.0511 90.1594 -89.972 -151.3943 28.4743 -31.0597 148.8089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 108 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 18 18 18 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= 18017 LenC2= 3319 LenP2D= 11500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.95D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00469 0.00680 0.00853 0.01698 0.02265 0.02292 0.03637 0.03955 0.04330 0.04530 0.05303 0.05588 0.06063 0.06408 0.06825 0.08909 0.09808 0.10205 0.10885 0.14623 0.15728 0.15946 0.16195 0.18303 0.20464 0.21079 0.22188 0.24741 0.24928 0.25287 0.27122 0.29111 0.33169 0.33904 0.34105 0.34158 0.34346 0.34475 0.34734 0.36337 0.43978 0.46481 0.51180 0.51212 0.52901 0.89939 0.94122 RFO step: Lambda=-3.08902740D-07. 1 2 3 0.00136524 0.00000160 0.00000000 0.00000189 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.56126 3.85877 2.63507 1.88189 2.62912 1.88064 2.35947 2.36352 2.76808 2.69318 1.95136 2.99133 2.87470 2.08570 2.08277 2.07984 2.85515 2.07500 1.54914 1.91692 1.91566 1.94224 1.98938 1.99157 1.89333 1.91885 1.93017 1.92396 1.88587 1.91138 1.85114 1.91140 1.89703 1.93707 1.93521 1.92989 1.85889 1.87885 1.78219 1.95245 2.00573 1.96939 2.15338 1.93559 2.19340 2.15821 1.93719 2.18769 0.27345 -1.81800 2.35512 0.15782 2.25446 -1.95173 -0.00801 3.09253 0.04928 -3.07862 0.84976 2.95479 -1.21554 -1.43267 0.67236 2.78522 -0.59551 -2.64395 1.36399 1.68578 -0.36265 -2.63790 -0.66706 1.40754 -2.72349 -2.76893 -0.69433 1.45783 1.42611 -2.78248 -0.63032 2.76659 -0.41719 -1.43013 1.66927 0.64249 -2.54130 1.37217 -1.75545 -2.87460 0.28097 -0.58078 2.57479 0.00001 -0.00002 -0.00011 0.00002 -0.00009 0.00001 0.00000 0.00003 -0.00011 0.00019 0.00003 -0.00005 0.00006 -0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00005 0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00005 0.00004 -0.00002 0.00002 -0.00012 0.00010 0.00004 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 0.00011 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00009 -0.00009 -0.00003 0.00003 0.00001 -0.00011 -0.00001 -0.00001 0.00007 -0.00004 -0.00003 -0.00022 0.00010 -0.00004 0.00004 0.00002 -0.00016 0.00002 0.00011 0.00009 -0.00008 0.00011 0.00003 -0.00013 -0.00003 -0.00007 -0.00007 -0.00018 0.00005 0.00015 0.00008 0.00003 0.00005 -0.00009 0.00005 0.00004 -0.00010 -0.00037 -0.00042 -0.00041 0.00045 0.00042 0.00040 -0.00040 -0.00070 -0.00012 0.00037 0.00012 -0.00008 0.00010 0.00020 0.00000 0.00018 -0.00041 -0.00031 -0.00060 -0.00067 -0.00056 -0.00085 0.00025 0.00023 0.00013 0.00032 0.00030 0.00020 0.00027 0.00025 0.00015 -0.00124 -0.00153 -0.00136 -0.00166 -0.00137 -0.00166 0.00015 0.00065 0.00004 0.00054 0.00037 0.00087 0.00014 0.00025 -0.00026 0.00004 -0.00016 0.00004 0.00002 0.00004 -0.00033 0.00037 0.00003 -0.00018 0.00022 -0.00010 0.00001 -0.00002 0.00011 0.00004 -0.00014 0.00006 -0.00003 -0.00041 0.00016 0.00040 -0.00023 -0.00027 0.00003 -0.00010 0.00006 0.00050 -0.00020 0.00010 -0.00029 0.00003 0.00025 0.00010 -0.00027 0.00024 0.00024 -0.00024 0.00023 -0.00017 0.00003 -0.00037 0.00033 0.00009 -0.00013 0.00005 0.00047 0.00050 0.00049 0.00025 -0.00004 -0.00001 0.00021 -0.00028 0.00010 -0.00068 0.00153 0.00110 0.00157 0.00121 0.00078 0.00125 -0.00099 -0.00100 -0.00075 -0.00080 -0.00080 -0.00055 -0.00125 -0.00124 -0.00092 -0.00072 -0.00071 -0.00039 -0.00131 -0.00130 -0.00098 -0.00069 -0.00119 -0.00120 -0.00171 -0.00087 -0.00138 -0.00082 -0.00162 -0.00113 -0.00193 -0.00117 -0.00197 0.00009 0.00036 -0.00024 0.00003 -0.00013 0.00002 0.00002 0.00003 -0.00035 0.00039 0.00008 -0.00009 0.00013 -0.00012 0.00003 -0.00001 0.00000 0.00002 -0.00015 0.00013 -0.00007 -0.00044 -0.00006 0.00049 -0.00027 -0.00023 0.00005 -0.00026 0.00009 0.00061 -0.00011 0.00002 -0.00017 0.00006 0.00012 0.00007 -0.00034 0.00017 0.00007 -0.00019 0.00038 -0.00009 0.00006 -0.00033 0.00024 0.00014 -0.00009 -0.00005 0.00009 0.00007 0.00008 0.00070 0.00038 0.00039 -0.00020 -0.00097 -0.00001 -0.00031 0.00164 0.00102 0.00167 0.00140 0.00078 0.00143 -0.00141 -0.00130 -0.00134 -0.00146 -0.00135 -0.00140 -0.00100 -0.00101 -0.00079 -0.00040 -0.00041 -0.00019 -0.00104 -0.00105 -0.00083 -0.00193 -0.00273 -0.00256 -0.00336 -0.00224 -0.00304 -0.00067 -0.00097 -0.00109 -0.00139 -0.00080 -0.00110 3.56136 3.85913 2.63483 1.88192 2.62898 1.88065 2.35949 2.36355 2.76773 2.69358 1.95143 2.99124 2.87483 2.08558 2.08281 2.07982 2.85515 2.07502 1.54899 1.91705 1.91559 1.94179 1.98932 1.99207 1.89306 1.91863 1.93022 1.92370 1.88596 1.91199 1.85103 1.91142 1.89685 1.93713 1.93533 1.92996 1.85855 1.87901 1.78226 1.95226 2.00611 1.96931 2.15344 1.93526 2.19364 2.15836 1.93710 2.18764 0.27354 -1.81792 2.35521 0.15852 2.25485 -1.95134 -0.00821 3.09156 0.04927 -3.07892 0.85140 2.95581 -1.21387 -1.43127 0.67315 2.78665 -0.59692 -2.64525 1.36265 1.68432 -0.36401 -2.63930 -0.66806 1.40653 -2.72428 -2.76933 -0.69474 1.45763 1.42506 -2.78353 -0.63116 2.76467 -0.41992 -1.43270 1.66590 0.64025 -2.54434 1.37150 -1.75642 -2.87569 0.27958 -0.58158 2.57368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000040 0.005941 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.099456e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 8 9 10 17 11 18 10 11 7 9 16 8 10 12 14 15 11 13 1.8845 2.042 1.3944 0.9959 1.3913 0.9952 1.2486 1.2507 1.4648 1.4252 1.0326 1.5829 1.5212 1.1037 1.1022 1.1006 1.5109 1.098 -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 = 0.0002|-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 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 8 10 11 7 7 9 6 6 6 8 8 10 1 1 1 7 7 14 1 1 1 6 6 11 2 2 4 3 3 5 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 17 18 9 16 16 8 10 12 10 12 12 7 14 15 14 15 15 6 11 13 11 13 13 4 7 7 5 9 9 88.7593 109.8314 109.7594 111.2819 113.9831 114.1086 108.4797 109.9421 110.5908 110.2347 108.0523 109.5138 106.0624 109.5149 108.6918 110.9857 110.8796 110.5744 106.5067 107.6499 102.1122 111.8673 114.9197 112.838 123.3799 110.901 125.6728 123.6566 110.9929 125.3454 -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 = -0.0001|-DE/DX = 0.0001|-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 9 9 9 8 8 8 17 17 18 18 9 9 9 16 16 16 7 7 7 16 16 16 6 6 6 10 10 10 12 12 12 6 6 8 8 12 12 1 1 6 6 13 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 8 8 8 9 9 9 10 10 11 11 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 7 14 15 6 11 13 4 7 5 9 8 10 12 8 10 12 1 11 13 1 11 13 1 14 15 1 14 15 1 14 15 2 4 2 4 2 4 3 5 3 5 3 15.6673 -104.1636 134.9387 9.0423 129.1712 -111.8257 -0.4591 177.1892 2.8236 -176.3917 48.6874 169.2972 -69.6451 -82.0861 38.5236 159.5814 -34.1204 -151.4871 78.151 96.5882 -20.7785 -151.1404 -38.2199 80.646 -156.0445 -158.6481 -39.7823 83.5273 81.7099 -159.4243 -36.1147 158.5142 -23.9032 -81.9407 95.6419 36.8119 -145.6055 78.6195 -100.5798 -164.7025 16.0982 -33.2763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.12279999999993 AuxInfo=1/0/N:8,7,9,10,11,6,2,4,3,5,1/CRV:4.3,5.3,8.1,10.1/rA:18SOOO1O1NCCCC3C3HHHHHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s7;s3s5s9;s7;s9;s8;s8;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.614784 0.000000 3.334932 6.994065 0.000000 4.740227 2.279505 6.127896 0.000000 3.420330 6.065705 2.279437 4.736433 0.000000 2.660935 3.598889 3.546334 2.663259 2.753671 0.000000 2.628450 2.344788 4.666746 2.412621 4.039648 1.471862 0.000000 1.809605 2.895814 4.764012 3.451880 4.186511 2.422854 1.523702 0.000000 1.805182 4.672314 2.339862 4.100176 2.407424 1.465601 2.334377 2.623299 0.000000 3.976344 1.355572 5.896453 1.222056 4.834459 2.387758 1.493490 2.496850 3.647504 0.000000 2.696320 5.871160 1.355407 4.873162 1.222058 2.402797 3.617530 3.776947 1.487833 4.715343 0.000000 3.020074 2.606732 4.928266 3.092477 4.746271 2.111202 1.098189 2.184071 2.667972 2.115085 4.101848 0.000000 2.410048 5.063474 2.438811 4.658644 3.229228 2.103413 2.771979 3.266015 1.095747 4.133929 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170.12279999999993 AuxInfo=1/0/N:8,7,9,10,11,6,2,4,3,5,1/CRV:4.3,5.3,8.1,10.1/rA:18SOOO1O1NCCCC3C3HHHHHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s7;s3s5s9;s7;s9;s8;s8;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.899052 0.000000 3.374122 7.154715 0.000000 4.810028 2.327905 6.274323 0.000000 3.701195 6.231872 2.329957 4.713108 0.000000 2.802583 3.643202 3.633593 2.815633 2.800691 0.000000 2.776321 2.402506 4.764072 2.467453 4.111428 1.464804 0.000000 1.884538 3.153671 4.816847 3.369452 4.360840 2.474120 1.582943 0.000000 2.041971 4.776963 2.392593 4.184151 2.456309 1.425171 2.385828 2.748543 0.000000 4.129329 1.394416 6.021229 1.248579 4.890591 2.445361 1.521225 2.546671 3.714171 0.000000 2.885005 6.009103 1.391268 4.927973 1.250723 2.432667 3.679772 3.885555 1.510879 4.786257 0.000000 3.133303 2.511725 5.083019 3.272072 4.842475 2.121555 1.103708 2.192414 2.737625 2.157306 4.199318 0.000000 2.513220 5.136328 2.538695 4.896310 3.299329 2.134371 2.854887 3.344605 1.098041 4.262342 2.185465 2.771984 0.000000 2.480709 3.380658 5.213061 3.145293 4.350919 2.913325 2.229370 1.102155 3.340995 2.666041 4.166743 3.092413 4.148923 0.000000 2.468245 3.118108 5.656705 4.008930 5.429435 3.398505 2.226856 1.100603 3.615354 3.003424 4.857902 2.405141 3.982667 1.810705 0.000000 3.322028 3.933574 3.853417 2.462643 2.357902 1.032613 2.107503 2.906601 2.073559 2.569088 2.487937 2.991627 2.976308 2.962716 3.935802 0.000000 5.779705 0.995851 7.963554 2.421541 6.835324 4.384803 3.275980 3.983366 5.616015 1.969343 6.752019 3.477029 6.036483 4.007302 3.963910 4.502543 0.000000 4.163350 7.949821 0.995189 6.862715 2.423622 4.378752 5.584767 5.597182 3.263795 6.748285 1.965248 5.993154 3.509985 5.858077 6.484634 4.411198 8.711813 0.000000 1.7684430 0.5678354 0.4695175 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 18017 LenC2= 3302 LenP2D= 11371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.57D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -947.404295477594 -947.241192845378 0.163102632216 -947.571056355915 -0.329863510537 -947.563842926129 0.007213429786 -947.676360587544 -0.112517661415 -947.684074904535 -0.007714316991 -947.684459888736 -0.000384984201 -947.684607974518 -0.000148085781 -947.684622763151 -0.000014788633 -947.684600817645 0.000021945506 -947.684601005554 -0.000000187908 -947.684601005553 0.000000000000 -947.684601061014 -0.000000055460 -947.684601073445 -0.000000012432 -947.684601074044 -0.000000000598 -947.684601074065 -0.000000000021 -947.684601074056 0.000000000008 -947.684601074 17 9.452825152889e+02 -3.708630718539e+03 1.079542125531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.77381751e-01 -6.76450671e-01 1.08922527e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.024976551 -0.043308753 -0.014397468 0.019824418 -0.025903262 0.002688918 -0.021308706 -0.015688845 0.021350323 0.006969007 0.038193012 -0.007015483 -0.004812626 0.026212882 -0.027692194 0.000897803 -0.017189392 -0.008595376 0.003518321 0.014356942 0.003145619 0.019209856 0.000226168 -0.006501043 -0.001013530 0.026531097 0.026014403 -0.009099064 -0.007238933 0.003203929 0.007945914 -0.000403248 0.001213574 0.006067685 -0.012903982 0.006652415 -0.008799016 -0.007876727 0.006934532 0.002289200 0.004287215 -0.002156096 0.001914626 -0.002717140 0.002533769 0.000742996 0.012065408 0.001646456 0.009320857 0.006509193 -0.003000511 -0.008691191 0.004848364 -0.006025768 0.043308753 0.014575955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -947.725298322114 -947.725578799293 -0.000280477179 -947.725563651869 0.000015147424 -947.725583263289 -0.000019611420 -947.725583580188 -0.000000316899 -947.725539575126 0.000044005061 -947.725539708595 -0.000000133469 -947.725539656301 0.000000052294 -947.725539729265 -0.000000072964 -947.725539730793 -0.000000001528 -947.725539731198 -0.000000000405 -947.725539731246 -0.000000000048 -947.725539731245 0.000000000001 -947.725539731 13 9.442898117829e+02 -3.666881748837e+03 1.059138087368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 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 -88.083622 -18.836715 -18.829721 -18.793236 -18.786401 -14.027811 -10.063902 -10.058923 -9.987224 -9.981369 -9.944912 -7.683648 -5.706918 -5.703248 -5.692290 -1.043613 -1.037183 -0.964798 -0.958312 -0.887914 -0.738876 -0.710653 -0.652228 -0.589539 -0.564352 -0.555624 -0.509972 -0.465861 -0.453559 -0.438485 -0.431025 -0.421541 -0.412376 -0.405104 -0.387953 -0.373885 -0.353060 -0.351453 -0.332819 -0.305741 -0.300743 -0.291718 -0.260387 -0.255802 -0.218318 -0.198904 -0.090868 -0.076679 -0.014218 0.015678 0.020398 0.029775 0.065932 0.093383 0.109784 0.113877 0.126273 0.131961 0.152781 0.155429 0.174033 0.190311 0.203805 0.216482 0.253655 0.255239 0.264537 0.283781 0.287802 0.297082 0.321316 0.337300 0.351305 0.374209 0.383150 0.404972 0.415297 0.421332 0.449151 0.458030 0.476929 0.494266 0.543444 0.558103 0.572153 0.581135 0.601207 0.617962 0.632421 0.658370 0.672365 0.676522 0.730157 0.750177 0.754513 0.768091 0.777824 0.791721 0.819699 0.853392 0.872114 0.906445 0.930385 0.961915 1.009109 1.021822 1.040948 1.065458 1.096556 1.136188 1.169957 1.296621 1.475344 1.574644 1.578801 1.662809 1.680112 5.145010 5.154105 5.206989 7.372249 22.337272 22.396718 22.525513 22.573299 22.596396 31.483913 41.430379 41.436961 41.500119 41.504264 191.604365 121.096356 29.115956 29.115985 29.117116 29.117246 22.046953 15.956752 15.957317 15.957587 15.957646 15.957000 18.394016 17.455204 17.459969 17.474705 2.512112 2.511500 2.838993 2.832740 1.825056 1.609356 1.874918 1.830978 2.052382 1.632027 1.808140 1.712377 1.510378 1.393000 2.171646 2.078488 1.805242 1.759767 1.692313 1.718392 1.701676 2.206455 1.900666 1.716612 2.008880 2.365903 2.344021 2.414413 2.419727 1.846193 1.870745 2.304723 2.375860 2.071093 1.642648 1.860016 1.819068 1.745684 1.318249 1.387225 2.350074 2.220483 1.830964 1.394457 1.601182 2.251725 1.931018 1.582314 1.619046 1.497307 1.589069 1.765482 2.078415 1.543584 1.430830 1.757358 2.197839 1.713885 2.199850 1.849296 1.952948 2.173677 1.733957 3.061507 2.681779 2.663423 2.857257 2.426770 2.299177 2.741341 2.662886 2.502018 2.643342 2.401865 2.501966 2.546904 2.498006 2.709091 2.835895 2.834226 2.657269 2.591036 2.726351 2.617773 2.994912 2.868666 2.727267 2.992492 3.181242 2.906525 2.950444 2.676796 2.748543 2.991424 2.793946 2.783644 2.879235 3.919343 4.814418 4.774133 5.152584 5.132340 13.844147 13.888730 13.863799 29.695435 57.406588 57.405845 57.394565 57.391299 57.384693 80.073518 105.854323 105.854281 105.842813 105.843041 495.138311 9.442898117829D+02 PT1323.800S Thu Jun 8 00:33:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N C C C C C H H H H H H H 0.312745 -0.401552 -0.396868 -0.186254 -0.171301 -0.252561 -0.115905 -0.749445 -0.604705 0.134077 0.218613 0.267345 0.311002 0.299109 0.285850 0.275143 0.388961 0.385745 0.00000 -14.02781 -10.06390 -10.05892 -9.98722 -9.98137 -9.94491 -7.68365 -5.70692 -5.70325 -5.69229 -1.04361 -1.03718 -0.96480 -0.95831 -0.88791 -0.73888 -0.71065 -0.65223 -0.58954 -0.56435 -0.55562 -0.50997 -0.46586 -0.45356 -0.43848 -0.43103 -0.42154 -0.41238 -0.40510 -0.38795 -0.37388 -0.35306 -0.35145 -0.33282 -0.30574 -0.30074 -0.29172 -0.26039 -0.25580 -0.21832 -0.19890 -0.09087 -0.07668 -0.01422 0.01568 0.02040 0.02977 0.06593 0.09338 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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 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 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 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 O 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 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 0.74110 1.22727 0.97869 1.00811 1.08089 0.87409 1.79044 1.79787 1.80512 0.21265 0.21196 0.21035 0.59056 0.67902 0.77915 0.41694 0.66326 0.76814 1.13237 0.85936 0.95581 0.88699 0.99114 1.20516 1.24835 0.20085 0.43647 0.49037 1.13237 0.85937 0.95590 0.88614 0.99073 1.22062 1.23482 0.19939 0.44822 0.47202 1.13256 0.85913 0.97994 0.85201 1.30363 1.04575 1.02110 0.45456 0.23069 0.33759 1.13255 0.85914 0.97929 0.85294 1.29974 1.04069 1.03039 0.45836 0.25790 0.31520 1.15927 0.83104 0.83128 0.74584 0.90180 0.99818 1.17556 0.07592 0.18151 0.37492 1.17436 0.81408 0.73850 0.57139 0.82131 0.85241 0.92976 0.02358 0.04039 0.15540 1.17438 0.81416 0.72047 0.79083 0.81697 0.90281 0.90925 0.15108 0.22713 0.21266 1.17445 0.81406 0.72829 0.74391 0.83757 0.81179 0.91528 0.02554 0.13278 0.27903 1.17467 0.81389 0.81033 0.23879 0.85159 0.83248 0.74212 0.11447 0.10059 0.15967 1.17465 0.81398 0.80979 0.21178 0.84436 0.81511 0.77207 0.08490 0.10744 0.14127 0.51071 0.20577 0.50958 0.16806 0.50982 0.21575 0.50718 0.21070 0.48132 0.18179 0.47059 0.13978 0.47100 0.13982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N C C C C C H H H H H H H 0.164377 -0.406866 -0.399584 -0.216960 -0.226213 -0.275316 -0.121175 -0.719743 -0.462678 0.161412 0.224639 0.283517 0.322365 0.274429 0.282120 0.336882 0.389621 0.389173 0.00000 5.58460328e-01 -4.58409478e-01 3.42660143e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4195 -1.1652 0.8710 2.0325 -51.5141 -81.5695 -72.5427 -4.4257 -1.8453 2.2858 17.0280 -13.0274 -4.0006 -4.4257 -1.8453 2.2858 17.5403 39.3795 -7.4460 11.4148 31.6251 -5.8809 9.4627 11.2836 1.4376 1.7710 -1241.6240 -684.5843 -199.7342 -37.9535 20.5621 -44.7995 -10.7201 5.3347 -30.3321 -486.1014 -384.7165 -146.1357 26.2915 -1.7493 -9.1143 0 -947.7255397 6.434E-9 6.936E-5 12.659903,-9.6855564,-2.9743466,-3.2904173,-1.3719555,1.6994375 C01 [X(C5H7N1O4S1)] 0.5584603 -0.4584095 0.3426601 @ -0.000001014 -0.000005105 0.000009158 -0.000135099 0.000017423 -0.000014385 0.000101664 0.000008639 -0.000000082 0.000038519 -0.000014401 -0.000033119 0.000028565 0.000047028 0.000018066 0.000202824 0.000107662 -0.000128658 -0.000094994 -0.000136245 0.000102260 0.000052213 0.000083743 0.000037854 -0.000090379 -0.000217012 0.000092845 0.000065858 0.000107775 0.000010243 -0.000124350 -0.000017779 0.000004143 -0.000042128 -0.000010854 -0.000032771 -0.000031462 -0.000001078 0.000012521 -0.000010803 0.000000525 -0.000029154 -0.000021161 -0.000000168 -0.000016548 0.000044812 0.000024019 -0.000018282 0.000020110 -0.000012540 -0.000020475 -0.000003175 0.000018367 0.000006385 170.12279999999993 AuxInfo=1/0/N:8,7,9,10,11,6,2,4,3,5,1/CRV:4.3,5.3,8.1,10.1/rA:18SOOO1O1NCCCC3C3HHHHHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s7;s3s5s9;s7;s9;s8;s8;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000072150 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H7NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.12279999999993 0 1 AuxInfo=1/0/N:8,7,9,10,11,6,2,4,3,5,1/CRV:4.3,5.3,8.1,10.1/rA:18SOOO1O1NCCCC3C3HHHHHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s7;s3s5s9;s7;s9;s8;s8;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20249.inp" -scrdir="/scratch/" chk=000072150-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 000072150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000415 0.000093 0.019680 0.006180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.266942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.7283253185 132 304 132 46 46 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.12279999999993 AuxInfo=1/0/N:8,7,9,10,11,6,2,4,3,5,1/CRV:4.3,5.3,8.1,10.1/rA:18SOOO1O1NCCCC3C3HHHHHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s7;s3s5s9;s7;s9;s8;s8;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.899052 0.000000 3.374121 7.154715 0.000000 4.810029 2.327905 6.274323 0.000000 3.701195 6.231871 2.329957 4.713108 0.000000 2.802582 3.643202 3.633593 2.815634 2.800691 0.000000 2.776320 2.402506 4.764072 2.467454 4.111428 1.464804 0.000000 1.884539 3.153671 4.816847 3.369452 4.360840 2.474120 1.582942 0.000000 2.041970 4.776963 2.392593 4.184152 2.456309 1.425170 2.385828 2.748543 0.000000 4.129329 1.394416 6.021228 1.248579 4.890590 2.445361 1.521225 2.546670 3.714171 0.000000 2.885004 6.009103 1.391268 4.927973 1.250724 2.432667 3.679772 3.885555 1.510879 4.786256 0.000000 3.133304 2.511724 5.083019 3.272073 4.842475 2.121555 1.103708 2.192414 2.737625 2.157306 4.199318 0.000000 2.513219 5.136327 2.538695 4.896310 3.299329 2.134370 2.854886 3.344604 1.098040 4.262341 2.185465 2.771984 0.000000 2.480709 3.380659 5.213061 3.145294 4.350919 2.913325 2.229371 1.102156 3.340995 2.666041 4.166742 3.092414 4.148923 0.000000 2.468245 3.118108 5.656704 4.008930 5.429434 3.398505 2.226856 1.100602 3.615354 3.003423 4.857902 2.405142 3.982667 1.810704 0.000000 3.322028 3.933573 3.853418 2.462643 2.357902 1.032614 2.107503 2.906602 2.073559 2.569088 2.487938 2.991627 2.976308 2.962716 3.935802 0.000000 5.779705 0.995852 7.963554 2.421540 6.835324 4.384803 3.275981 3.983366 5.616014 1.969344 6.752019 3.477029 6.036483 4.007303 3.963910 4.502543 0.000000 4.163349 7.949821 0.995189 6.862715 2.423623 4.378752 5.584767 5.597182 3.263795 6.748285 1.965248 5.993154 3.509985 5.858077 6.484633 4.411199 8.711814 0.000000 C5H7NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.12279999999993 AuxInfo=1/0/N:8,7,9,10,11,6,2,4,3,5,1/CRV:4.3,5.3,8.1,10.1/rA:18SOOO1O1NCCCC3C3HHHHHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s7;s3s5s9;s7;s9;s8;s8;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 1.7684433 0.5678354 0.4695175 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= 18017 LenC2= 3302 LenP2D= 11371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.57D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -947.456337735187 -947.256051077723 0.200286657464 -947.603027099942 -0.346976022219 -947.596349141426 0.006677958516 -947.719580962517 -0.123231821091 -947.724683890965 -0.005102928448 -947.725478230118 -0.000794339152 -947.725537510054 -0.000059279936 -947.725550054130 -0.000012544076 -947.725551754465 -0.000001700335 -947.725536219633 0.000015534833 -947.725536267805 -0.000000048173 -947.725536234655 0.000000033151 -947.725536408335 -0.000000173681 -947.725536422976 -0.000000014641 -947.725536423639 -0.000000000663 -947.725536423678 -0.000000000039 -947.725536423679 -0.000000000001 -947.725536423676 0.000000000003 -947.725536424 19 9.442898409336e+02 -3.666881761789e+03 1.059138059114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712801. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.94D-15 1.75D-09 XBig12= 2.01D+02 6.60D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.94D-15 1.75D-09 XBig12= 9.39D+01 2.11D+00. 54 vectors produced by pass 2 Test12= 6.94D-15 1.75D-09 XBig12= 3.98D-01 9.12D-02. 54 vectors produced by pass 3 Test12= 6.94D-15 1.75D-09 XBig12= 4.39D-04 2.03D-03. 46 vectors produced by pass 4 Test12= 6.94D-15 1.75D-09 XBig12= 9.23D-08 4.20D-05. 8 vectors produced by pass 5 Test12= 6.94D-15 1.75D-09 XBig12= 8.35D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 6.94D-15 1.75D-09 XBig12= 7.59D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 272 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.405 -0.518 91.715 2.304 1.875 62.371 179.955 7.629 207.955 6.082 13.273 119.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT470.400S Thu Jun 8 00:35:16 2017 -88.08363 -18.83672 -18.82972 -18.79323 -18.78640 -14.02781 -10.06390 -10.05892 -9.98722 -9.98137 -9.94491 -7.68365 -5.70692 -5.70325 -5.69230 -1.04361 -1.03718 -0.96480 -0.95831 -0.88791 -0.73888 -0.71065 -0.65223 -0.58954 -0.56435 -0.55562 -0.50997 -0.46586 -0.45356 -0.43849 -0.43102 -0.42154 -0.41237 -0.40510 -0.38795 -0.37389 -0.35306 -0.35145 -0.33282 -0.30574 -0.30074 -0.29171 -0.26039 -0.25580 -0.21832 -0.19891 -0.09087 -0.07668 -0.01422 0.01568 0.02040 0.02977 0.06593 0.09338 0.10978 0.11388 0.12628 0.13197 0.15278 0.15543 0.17404 0.19031 0.20381 0.21648 0.25366 0.25525 0.26454 0.28378 0.28779 0.29710 0.32132 0.33731 0.35131 0.37421 0.38316 0.40498 0.41529 0.42135 0.44915 0.45803 0.47694 0.49427 0.54345 0.55810 0.57216 0.58113 0.60121 0.61793 0.63243 0.65837 0.67237 0.67651 0.73016 0.75017 0.75452 0.76809 0.77783 0.79172 0.81970 0.85340 0.87211 0.90645 0.93040 0.96193 1.00910 1.02182 1.04095 1.06547 1.09656 1.13619 1.16995 1.29661 1.47535 1.57465 1.57881 1.66282 1.68011 5.14501 5.15409 5.20696 7.37225 22.33727 22.39672 22.52551 22.57330 22.59639 31.48392 41.43038 41.43696 41.50012 41.50427 191.60436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N C C C C C H H H H H H H 0.164389 -0.406865 -0.399590 -0.216983 -0.226221 -0.275378 -0.121051 -0.719763 -0.462680 0.161401 0.224630 0.283501 0.322378 0.274441 0.282120 0.336878 0.389616 0.389177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O O N C C C C C 0.164389 -0.017249 -0.010413 -0.216983 -0.226221 0.061499 0.162450 -0.163202 -0.140302 0.161401 0.224630 0.00000 -5.45198519e-01 4.37542161e-01 3.88466439e-01 1.16405050e+02 -5.18183278e-01 9.17148024e+01 2.30421494e+00 1.87532589e+00 6.23714329e+01 -15.8637 -4.9860 -0.0020 -0.0003 0.0008 4.7766 46.4207 68.8813 74.8724 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 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 46.4164 68.8748 74.6522 89.4194 142.6178 182.0197 241.2704 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