Gaussian 09 GINC-KIMIK2030 CBGUSER 000299070 EM64L-G09RevD.01 20-Apr-2018 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 198.17749999999995 0 1 AuxInfo=1/0/N:12,13,14,11,10,8,7,6,5,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27S1OONC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s1s2s4;s7;s8s10;s4;s4;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13055.inp" -scrdir="/scratch/" chk=000299070.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 000299070 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 10 10 11 12 12 12 13 13 13 14 14 14 9 5 9 6 14 9 12 13 6 7 8 10 15 11 16 11 17 18 19 20 21 22 23 24 25 26 27 1.6574 1.4142 1.381 1.37 1.4502 1.3551 1.4793 1.4816 1.4074 1.4017 1.4138 1.3923 1.0897 1.3897 1.0891 1.4048 1.0878 1.0904 1.1038 1.1084 1.1034 1.1084 1.1081 1.0999 1.0957 1.0943 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 6 9 9 12 2 2 6 3 3 5 5 5 10 6 6 11 1 1 2 7 7 11 8 8 10 4 4 4 19 19 20 4 4 4 22 22 23 3 3 3 25 25 26 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 14 12 13 13 6 7 7 5 8 8 10 15 15 11 16 16 2 4 4 11 17 17 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 116.4451 118.1676 122.8735 119.5193 117.6048 120.2716 118.1131 121.3539 128.6858 112.5737 118.6531 119.1924 119.5458 121.2618 119.8268 118.54 121.6293 122.7321 125.9902 111.2612 120.0779 120.0097 119.9107 120.8576 119.5882 119.5525 110.5506 111.035 110.7831 107.5488 108.8598 107.9549 110.8424 110.5505 111.014 107.0694 108.5236 108.7211 109.9267 110.0636 101.6193 111.786 111.3066 111.6853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 14 14 6 6 6 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 2 2 7 7 2 2 6 6 3 3 5 5 5 5 15 15 6 6 16 16 7 7 17 17 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 9 9 6 6 14 14 14 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 6 7 1 4 5 8 25 26 27 1 2 1 2 19 20 21 19 20 21 22 23 24 22 23 24 3 8 3 8 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 8 18 8 18 -110.0226 75.7708 11.2758 -170.1225 18.3912 -165.1 59.061 -64.4905 177.0387 -179.6024 1.8514 0.9833 -177.5629 126.5116 7.2255 -112.7226 -54.0636 -173.3496 66.7022 55.0498 -63.5149 175.7408 -124.395 117.0402 -3.7041 4.6888 -171.6374 178.7044 2.3782 172.0849 -7.925 -2.0558 177.9343 -178.2217 2.4848 -1.3267 179.3797 0.6686 -179.8103 -179.3212 0.1999 -0.0058 -179.5427 179.2653 -0.2716 0.3463 179.8833 -179.1753 0.3617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 162 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 6082 LenP2D= 20137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.49D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00421 0.00612 0.01012 0.01323 0.01588 0.01950 0.01999 0.02057 0.02095 0.02117 0.02136 0.02155 0.02199 0.02238 0.02518 0.03005 0.06217 0.07289 0.07340 0.07407 0.07426 0.10107 0.10671 0.15453 0.15956 0.15978 0.15998 0.15999 0.16000 0.16001 0.16015 0.16033 0.16049 0.16113 0.16284 0.16793 0.21741 0.22139 0.24323 0.24450 0.24780 0.24933 0.25029 0.25840 0.27011 0.27507 0.32690 0.32772 0.32802 0.33238 0.33275 0.33680 0.33862 0.34027 0.34147 0.34353 0.34396 0.34776 0.34825 0.34885 0.35059 0.35645 0.38762 0.39382 0.41392 0.43051 0.43834 0.45420 0.46124 0.47307 0.48195 0.51650 0.54661 0.58294 RFO step: Lambda=-4.20440689D-07. 1 2 3 0.00311622 0.00001003 0.00000000 0.00000615 0.00000327 0.00000327 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.22638 2.70591 2.67635 2.64195 2.78967 2.58819 2.79443 2.78972 2.68411 2.66504 2.68317 2.66170 2.06881 2.65910 2.06796 2.67751 2.06823 2.06971 2.08992 2.07309 2.09071 2.08589 2.08770 2.08275 2.08950 2.08492 2.08095 2.10178 2.09216 2.16117 2.07351 2.04835 2.09202 2.07303 2.11193 2.21116 2.01010 2.06125 2.09918 2.07034 2.11364 2.11158 2.04900 2.12254 2.16666 2.19054 1.92523 2.08290 2.09494 2.10533 2.09894 2.08647 2.09772 1.91832 1.91399 1.92451 1.90641 1.89624 1.90412 1.92968 1.93343 1.89510 1.87533 1.91581 1.91455 1.93772 1.93646 1.82480 1.91719 1.92419 1.92186 -2.00796 1.25183 0.28838 -2.89270 0.52482 -2.65736 0.71275 -1.42447 2.78743 -3.10307 0.07866 0.01923 -3.08222 2.13459 0.03855 -2.05852 -0.98797 -3.08400 1.10210 0.97056 -1.10644 3.07328 -2.18908 2.01711 -0.08635 0.11594 -2.98401 3.13665 0.03671 3.00053 -0.13326 -0.02147 3.12793 -3.12834 0.02595 -0.02365 3.13064 -0.00761 3.14144 3.12598 -0.00815 -0.00465 -3.13565 3.12371 -0.00730 0.02054 -3.13171 -3.12855 0.00239 0.00005 -0.00007 -0.00016 0.00008 -0.00003 -0.00012 0.00002 0.00004 0.00005 -0.00007 -0.00014 0.00000 -0.00001 0.00002 0.00000 -0.00010 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00006 -0.00005 -0.00007 0.00000 0.00007 0.00013 -0.00008 -0.00005 0.00002 -0.00004 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00005 0.00008 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00035 -0.00043 0.00000 -0.00002 0.00007 -0.00012 -0.00004 0.00015 -0.00009 -0.00008 0.00002 -0.00002 -0.00002 0.00000 -0.00011 0.00000 -0.00001 -0.00003 0.00002 0.00005 0.00002 0.00000 0.00002 -0.00004 0.00006 -0.00006 0.00023 0.00029 -0.00020 0.00001 0.00020 0.00029 -0.00022 -0.00013 0.00021 -0.00030 0.00008 0.00005 -0.00006 0.00001 -0.00003 -0.00001 0.00004 0.00015 0.00002 -0.00013 0.00003 0.00004 -0.00007 0.00000 0.00006 -0.00005 -0.00003 -0.00004 0.00018 0.00001 -0.00008 -0.00004 0.00008 0.00005 0.00002 -0.00008 0.00000 -0.00007 -0.00005 0.00010 -0.00034 0.00013 0.00005 0.00008 0.00200 0.00252 -0.00276 -0.00184 -0.00097 -0.00123 0.00325 0.00304 0.00308 -0.00044 -0.00139 0.00024 -0.00070 0.00242 0.00246 0.00243 0.00176 0.00179 0.00176 -0.00013 -0.00012 -0.00007 0.00050 0.00051 0.00056 -0.00011 0.00016 -0.00066 -0.00039 -0.00003 0.00003 0.00045 0.00051 0.00025 0.00028 0.00001 0.00004 -0.00011 -0.00005 -0.00017 -0.00011 0.00032 0.00008 0.00029 0.00004 -0.00027 -0.00002 -0.00033 -0.00008 0.00011 -0.00015 -0.00029 0.00027 0.00003 -0.00019 0.00011 0.00009 0.00011 -0.00010 -0.00032 0.00003 -0.00001 0.00011 -0.00003 -0.00021 -0.00004 -0.00002 -0.00005 0.00002 0.00005 -0.00002 -0.00001 -0.00001 -0.00007 -0.00002 0.00001 0.00009 -0.00058 -0.00013 -0.00007 0.00020 0.00031 -0.00014 -0.00020 -0.00035 0.00022 0.00016 0.00011 0.00000 -0.00011 -0.00002 0.00010 -0.00008 0.00005 -0.00021 0.00018 0.00000 -0.00013 0.00013 -0.00002 -0.00010 0.00012 -0.00009 0.00006 0.00013 0.00009 -0.00016 -0.00002 -0.00005 -0.00011 0.00001 0.00010 0.00002 0.00003 0.00003 -0.00006 0.00036 -0.00003 -0.00005 -0.00023 0.00238 0.00269 -0.00226 -0.00171 0.00217 0.00300 -0.00490 -0.00484 -0.00474 -0.00065 -0.00122 -0.00062 -0.00118 0.00255 0.00246 0.00236 0.00252 0.00243 0.00233 0.00042 0.00040 0.00042 0.00045 0.00043 0.00045 0.00052 -0.00033 0.00020 -0.00065 0.00013 0.00014 0.00041 0.00042 -0.00035 -0.00047 0.00039 0.00027 0.00011 -0.00013 0.00009 -0.00014 0.00010 0.00002 0.00023 0.00014 -0.00036 -0.00028 -0.00012 -0.00004 0.00009 -0.00051 -0.00072 0.00027 0.00001 -0.00012 -0.00001 0.00005 0.00026 -0.00019 -0.00040 0.00005 -0.00003 0.00009 -0.00003 -0.00032 -0.00004 -0.00003 -0.00008 0.00003 0.00010 0.00000 -0.00001 0.00001 -0.00011 0.00004 -0.00006 0.00032 -0.00030 -0.00033 -0.00006 0.00040 0.00060 -0.00036 -0.00033 -0.00014 -0.00009 0.00025 0.00016 -0.00005 -0.00010 -0.00005 0.00009 -0.00004 0.00020 -0.00020 0.00005 0.00003 -0.00009 0.00006 -0.00002 -0.00004 0.00007 -0.00012 0.00002 0.00031 0.00009 -0.00024 -0.00006 0.00003 -0.00007 0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00005 0.00002 0.00010 0.00000 -0.00015 0.00438 0.00521 -0.00503 -0.00355 0.00119 0.00177 -0.00166 -0.00181 -0.00166 -0.00109 -0.00260 -0.00038 -0.00189 0.00497 0.00492 0.00479 0.00427 0.00422 0.00409 0.00029 0.00028 0.00035 0.00095 0.00094 0.00101 0.00039 -0.00019 -0.00046 -0.00105 0.00008 0.00016 0.00086 0.00094 -0.00012 -0.00020 0.00040 0.00032 -0.00001 -0.00018 -0.00009 -0.00026 0.00043 0.00010 0.00051 0.00018 -0.00063 -0.00030 -0.00045 -0.00012 3.22647 2.70540 2.67563 2.64223 2.78968 2.58806 2.79442 2.78977 2.68437 2.66485 2.68276 2.66175 2.06877 2.65919 2.06793 2.67719 2.06819 2.06968 2.08984 2.07313 2.09081 2.08589 2.08769 2.08277 2.08939 2.08496 2.08090 2.10210 2.09187 2.16084 2.07345 2.04876 2.09262 2.07268 2.11160 2.21102 2.01002 2.06149 2.09933 2.07029 2.11354 2.11153 2.04909 2.12249 2.16686 2.19035 1.92528 2.08293 2.09485 2.10539 2.09892 2.08643 2.09779 1.91820 1.91401 1.92482 1.90650 1.89600 1.90406 1.92971 1.93336 1.89514 1.87535 1.91583 1.91451 1.93770 1.93651 1.82481 1.91729 1.92419 1.92172 -2.00358 1.25704 0.28336 -2.89625 0.52602 -2.65559 0.71110 -1.42627 2.78577 -3.10416 0.07606 0.01885 -3.08411 2.13956 0.04348 -2.05373 -0.98370 -3.07978 1.10620 0.97084 -1.10615 3.07363 -2.18813 2.01806 -0.08535 0.11633 -2.98420 3.13619 0.03566 3.00061 -0.13310 -0.02061 3.12887 -3.12846 0.02575 -0.02325 3.13096 -0.00762 3.14126 3.12590 -0.00841 -0.00422 -3.13556 3.12422 -0.00712 0.01992 -3.13200 -3.12900 0.00226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000038 0.009776 0.003117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.967672e-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 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 10 10 11 12 12 12 13 13 13 14 14 14 9 5 9 6 14 9 12 13 6 7 8 10 15 11 16 11 17 18 19 20 21 22 23 24 25 26 27 1.7073 1.4319 1.4163 1.3981 1.4762 1.3696 1.4788 1.4763 1.4204 1.4103 1.4199 1.4085 1.0948 1.4071 1.0943 1.4169 1.0945 1.0952 1.1059 1.097 1.1064 1.1038 1.1048 1.1021 1.1057 1.1033 1.1012 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 6 9 9 12 2 2 6 3 3 5 5 5 10 6 6 11 1 1 2 7 7 11 8 8 10 4 4 4 19 19 20 4 4 4 22 22 23 3 3 3 25 25 26 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 14 12 13 13 6 7 7 5 8 8 10 15 15 11 16 16 2 4 4 11 17 17 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 120.423 119.8721 123.8261 118.8032 117.3619 119.8641 118.7761 121.0045 126.69 115.1704 118.1008 120.274 118.6217 121.1028 120.9846 117.3989 121.6124 124.1407 125.5089 110.3078 119.3413 120.031 120.6263 120.2606 119.5462 120.1904 109.9118 109.6637 110.2664 109.2291 108.6467 109.098 110.5626 110.7773 108.5812 107.4483 109.7679 109.6955 111.023 110.9511 104.5533 109.8468 110.248 110.1147 -DE/DX = -0.0001|-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 = -0.0001|-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 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 9 9 5 5 14 14 6 6 6 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 2 2 7 7 2 2 6 6 3 3 5 5 5 5 15 15 6 6 16 16 7 7 17 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 9 9 6 6 14 14 14 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 6 7 1 4 5 8 25 26 27 1 2 1 2 19 20 21 19 20 21 22 23 24 22 23 24 3 8 3 8 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 8 18 8 -115.0476 71.7244 16.523 -165.7392 30.0702 -152.2556 40.8378 -81.6159 159.7081 -177.793 4.5071 1.1016 -176.5982 122.3028 2.209 -117.9447 -56.6066 -176.7004 63.1459 55.6088 -63.3941 176.0862 -125.4252 115.572 -4.9477 6.6427 -170.971 179.7168 2.1031 171.9177 -7.6351 -1.2303 179.2169 -179.2408 1.4869 -1.355 179.3727 -0.4358 179.9913 179.1057 -0.4672 -0.2662 -179.6596 178.9751 -0.4183 1.1769 -179.4336 -179.2528 -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|-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 0 0 0 0 0 0 0 198.17749999999995 AuxInfo=1/0/N:12,13,14,11,10,8,7,6,5,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27S1OONC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s1s2s4;s7;s8s10;s4;s4;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.670059 0.000000 4.257363 2.981960 0.000000 2.687597 2.258461 4.808348 0.000000 2.921443 1.414212 2.503616 3.551047 0.000000 3.715528 2.446901 1.370044 4.559609 1.407369 0.000000 3.336813 2.415152 3.754265 4.220735 1.401706 2.449156 0.000000 4.687846 3.722781 2.315775 5.868341 2.426429 1.413765 2.815409 0.000000 1.657413 1.380951 3.836284 1.355143 2.376233 3.396405 3.088747 4.639245 0.000000 4.377405 3.685645 4.174902 5.591473 2.409821 2.813468 1.392349 2.430484 4.401482 0.000000 4.953900 4.187801 3.608935 6.284552 2.780112 2.425776 2.423341 1.389693 5.030226 1.404778 0.000000 4.060047 2.659533 5.140875 1.479298 4.057635 5.006792 4.769647 6.334401 2.490169 6.132064 6.796514 0.000000 3.059664 3.649818 5.992225 1.481636 4.819942 5.795461 5.372330 7.071232 2.451579 6.710884 7.451226 2.532742 0.000000 3.875727 2.757403 1.450250 3.976151 2.964125 2.419936 4.355575 3.648389 3.278641 5.118966 4.828854 4.309503 5.029312 0.000000 3.323656 2.626914 4.652547 3.934639 2.158420 3.428801 1.089737 3.904976 3.005079 2.168169 3.419908 4.488345 4.972683 5.027747 0.000000 5.503646 4.596256 2.479720 6.705052 3.407362 2.157780 3.904319 1.089061 5.502856 3.426369 2.169028 7.137350 7.888275 3.902382 4.993764 0.000000 5.046406 4.562696 5.261452 6.295407 3.399202 3.901136 2.153334 3.411317 5.165999 1.087762 2.163461 6.841840 7.332962 6.190660 2.501931 4.321863 0.000000 5.920287 5.277371 4.464198 7.365941 3.870517 3.413645 3.407200 2.148657 6.102007 2.161820 1.090424 7.877868 8.509069 5.768631 4.318193 2.499323 2.485024 0.000000 4.711309 3.496596 6.163579 2.133794 4.825787 5.906683 5.300751 7.172171 3.245846 6.667892 7.485059 1.103803 2.778257 5.399917 4.815890 8.035559 7.249202 8.547512 0.000000 4.274130 2.190626 4.580288 2.143384 3.476381 4.382075 4.197912 5.647575 2.618340 5.491012 6.098863 1.108447 3.473519 3.984305 4.032568 6.445949 6.224948 7.158926 1.784616 0.000000 4.661380 3.333393 5.318422 2.136416 4.732659 5.461106 5.633203 6.843412 3.171743 6.962566 7.477931 1.103433 2.873481 4.273140 5.474935 7.532024 7.749658 8.560765 1.795376 1.788940 0.000000 2.931406 4.008033 5.880932 2.142987 5.061669 5.838499 5.746918 7.106633 2.744903 7.011627 7.604045 3.299505 1.108394 4.815599 5.502235 7.828217 7.698795 8.642150 3.750958 4.178652 3.405039 0.000000 3.032706 4.059174 6.562376 2.139107 5.056772 6.161188 5.332762 7.323320 2.796228 6.626414 7.511842 3.250428 1.108099 5.764388 4.769602 8.212188 7.107241 8.528737 3.260837 4.090188 3.811070 1.782541 0.000000 4.151151 4.393786 6.746219 2.138662 5.676375 6.643161 6.255895 7.963773 3.366082 7.625607 8.377996 2.578327 1.099925 5.686300 5.810801 8.765568 8.240693 9.449797 2.549645 3.664873 2.669010 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.02937 -18.81698 -18.78712 -14.05691 -10.02034 -9.96219 -9.96178 -9.94234 -9.93888 -9.93445 -9.90443 -9.89900 -9.89598 -9.89539 -7.63347 -5.65689 -5.64950 -5.64400 -1.02170 -0.97720 -0.89057 -0.77939 -0.71504 -0.69048 -0.68805 -0.66143 -0.63356 -0.62374 -0.57034 -0.55105 -0.51242 -0.49002 -0.46369 -0.44638 -0.43736 -0.43329 -0.42481 -0.41049 -0.39506 -0.38446 -0.37636 -0.37340 -0.37239 -0.35738 -0.35409 -0.33950 -0.32449 -0.31907 -0.30560 -0.28520 -0.27113 -0.24614 -0.22047 -0.19766 -0.18721 -0.17835 -0.04103 -0.03234 -0.01888 0.04359 0.05828 0.06706 0.08193 0.09244 0.09671 0.11235 0.11370 0.13282 0.13451 0.14346 0.14457 0.14981 0.15186 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8.048951 3.927298 5.004565 0.000000 5.291830 4.614901 5.339617 6.359242 3.435610 3.946540 2.173650 3.443062 5.269150 1.094461 2.187551 6.822646 7.423701 6.279302 2.521815 4.362849 0.000000 6.248697 5.332216 4.546614 7.480959 3.909037 3.447007 3.434012 2.167841 6.255865 2.183540 1.095241 7.897605 8.671590 5.832664 4.353551 2.520927 2.525214 0.000000 4.734615 3.497923 6.182102 2.126913 4.796292 5.906955 5.221864 7.135543 3.239333 6.585525 7.426338 1.105940 2.778523 5.669340 4.701532 8.009068 7.135873 8.482698 0.000000 4.318912 2.183604 4.543634 2.117063 3.445196 4.352474 4.158393 5.597304 2.612763 5.454987 6.058413 1.097035 3.445763 4.214818 3.986313 6.392255 6.182585 7.116091 1.796038 0.000000 4.743085 3.400530 5.447961 2.131695 4.813870 5.586296 5.674433 6.951798 3.219618 7.023426 7.570871 1.106356 2.832105 4.650258 5.467407 7.652484 7.783385 8.652825 1.797096 1.794916 0.000000 2.932522 4.018933 6.013582 2.131287 5.162721 6.007295 5.844973 7.303805 2.734409 7.163584 7.805771 3.291840 1.103806 4.926604 5.542682 8.045744 7.835125 8.864827 3.755262 4.135649 3.377041 0.000000 3.030223 4.087066 6.668846 2.134696 5.142909 6.297885 5.414212 7.473812 2.790683 6.743619 7.667996 3.233279 1.104763 5.888871 4.803384 8.377437 7.206816 8.702349 3.233253 4.069945 3.759655 1.780500 0.000000 4.166344 4.386293 6.814715 2.104988 5.718226 6.733820 6.283768 8.058760 3.349681 7.683690 8.471745 2.523477 1.102146 5.856389 5.794021 8.875174 8.278924 9.554640 2.528357 3.598058 2.554102 1.804444 1.804424 0.000000 3.023867 2.804566 2.138460 3.836443 2.978091 2.691205 4.239623 3.876502 2.916090 5.067049 4.915467 4.607806 4.667447 1.105716 4.818595 4.234188 6.084785 5.862804 5.640874 4.414191 4.769034 4.290395 5.261131 5.475503 0.000000 4.032669 2.531350 2.135714 3.529711 3.162077 2.959203 4.558208 4.302222 3.081470 5.521459 5.409633 3.701157 4.619687 1.103293 5.069321 4.653188 6.567391 6.402861 4.796386 3.336560 3.644150 4.488735 5.438256 5.139913 1.807819 0.000000 4.817230 3.966088 2.051548 5.093038 4.096237 3.320933 5.463002 4.326354 4.422732 6.118109 5.636866 5.470505 5.993921 1.101193 6.181834 4.290084 7.201542 6.467533 6.569172 5.131765 5.360233 5.605049 6.759914 6.604621 1.810531 1.807075 0.000000 0.9986530 0.3989928 0.3608757 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 6063 LenP2D= 19985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -991.041931584778 -991.081917987062 -0.039986402285 -991.191493356511 -0.109575369449 -991.204618712808 -0.013125356297 -991.239370371008 -0.034751658200 -991.241481284523 -0.002110913515 -991.241618717502 -0.000137432979 -991.241652008142 -0.000033290640 -991.241657756229 -0.000005748087 -991.241675236647 -0.000017480417 -991.241675331264 -0.000000094617 -991.241675517798 -0.000000186535 -991.241675649195 -0.000000131396 -991.241675666163 -0.000000016968 -991.241675666662 -0.000000000499 -991.241675666723 -0.000000000060 -991.241675666736 -0.000000000014 -991.241675667 17 9.879364490396e+02 -4.373835782529e+03 1.372928769487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35895942e+00 3.50708357e-01 -1.02036200e+00 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000748317 -0.013689844 0.034871349 0.004283504 0.004392456 -0.014944436 0.001108173 0.008178993 -0.000031554 -0.018015884 0.004724345 -0.009499926 0.006350183 0.001219517 -0.004428927 0.016020041 -0.006126942 -0.002719617 -0.001721405 0.000399534 -0.001938393 -0.000240325 -0.001185707 0.001019405 -0.013268134 0.002035991 -0.006556333 0.003721751 -0.011313045 -0.000293008 0.011383742 -0.004671776 0.001108070 0.004987543 0.000327395 -0.006028644 0.002606833 -0.002418538 0.005295428 0.002295793 0.014088988 0.000665606 -0.002516036 -0.001094752 -0.001615667 0.000766590 0.003156519 0.000697301 0.001099597 -0.004630410 -0.000823840 0.003478940 -0.000842847 0.000286298 -0.001993983 -0.000943409 0.001022245 -0.004479799 -0.001410191 0.005925543 -0.002043950 0.001503453 0.000704697 0.001526514 -0.001184966 -0.002229902 0.000935695 0.001777835 -0.000214660 0.001655371 0.001859342 -0.004615336 -0.005772975 -0.001389273 0.003814407 -0.005600920 0.003217816 -0.001201292 -0.007315175 0.004019516 0.001731186 0.034871349 0.006758556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -991.251246547642 -991.251354726752 -0.000108179110 -991.251352377726 0.000002349026 -991.251355923120 -0.000003545393 -991.251401675232 -0.000045752113 -991.251401812032 -0.000000136800 -991.251401719115 0.000000092916 -991.251402061953 -0.000000342838 -991.251402072635 -0.000000010682 -991.251402073349 -0.000000000714 -991.251402073404 -0.000000000055 -991.251402073409 -0.000000000005 -991.251402073 12 9.873085370422e+02 -4.335472275832e+03 1.354142094255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.035179 -18.816934 -18.785381 -14.059843 -10.027306 -9.967670 -9.966852 -9.942666 -9.938731 -9.937975 -9.909789 -9.906251 -9.903272 -9.902879 -7.637205 -5.661168 -5.653194 -5.647986 -1.001832 -0.958201 -0.889175 -0.775924 -0.709553 -0.685845 -0.685096 -0.660350 -0.628241 -0.620465 -0.568616 -0.547288 -0.511868 -0.487536 -0.461955 -0.442392 -0.437301 -0.431325 -0.421581 -0.402319 -0.393603 -0.383620 -0.376289 -0.374811 -0.371756 -0.356894 -0.351128 -0.336864 -0.328063 -0.319910 -0.305500 -0.283317 -0.262269 -0.247091 -0.219363 -0.196950 -0.190500 -0.182101 -0.049403 -0.037299 -0.027056 0.032598 0.054493 0.062020 0.071643 0.088284 0.093326 0.104952 0.109871 0.128822 0.130408 0.139856 0.140354 0.147653 0.149997 0.158320 0.167303 0.175656 0.176469 0.191312 0.197884 0.205137 0.210386 0.226011 0.235731 0.239633 0.254782 0.272329 0.273661 0.278432 0.281171 0.285236 0.293657 0.302378 0.316623 0.335253 0.337884 0.358330 0.366122 0.368011 0.372199 0.376855 0.388818 0.400624 0.406492 0.415378 0.419341 0.426757 0.439326 0.451791 0.477031 0.488352 0.505179 0.525423 0.551698 0.589295 0.600908 0.608706 0.618120 0.622388 0.637508 0.661528 0.680286 0.695416 0.710960 0.728270 0.757606 0.814505 0.831954 0.846221 0.854992 0.873806 0.894728 0.918356 0.926801 0.943746 0.975617 1.002806 1.011841 1.028715 1.048016 1.064202 1.076494 1.090337 1.100381 1.118223 1.134689 1.146973 1.170453 1.192047 1.214854 1.224125 1.281189 1.305039 1.398493 1.461538 1.742139 1.772718 5.165613 5.204431 5.219539 7.422591 22.274647 22.394763 22.512525 22.522256 22.539255 22.551369 22.582632 22.645437 22.661241 22.771014 31.463723 41.537644 41.563619 191.660485 121.096112 29.115591 29.116785 22.047202 15.960033 15.956699 15.956169 15.957415 15.957560 15.958401 15.954592 15.956186 15.956047 15.954680 18.391156 17.449496 17.463586 17.469386 2.477424 2.558709 2.001585 1.587449 1.841806 1.615904 1.648205 1.736437 1.844661 1.770983 1.693666 1.581497 1.615787 1.490970 1.610767 1.221687 1.543831 1.284221 1.400596 1.259708 1.563888 1.283810 1.236535 1.092847 1.410512 1.274769 1.620660 1.358208 1.558581 1.383994 1.903238 1.738356 1.813283 1.981527 1.450084 1.790734 1.797766 1.892486 2.004989 1.520382 1.670623 2.199705 1.895770 1.908735 1.900851 1.405889 1.454778 1.745652 1.200830 1.325059 1.091306 1.156952 1.233024 1.218105 1.360325 1.370426 1.668994 1.544493 1.679241 1.388387 1.450313 1.594027 1.739489 1.081773 1.129265 1.277670 1.589597 1.438359 1.424541 1.380583 1.900262 1.314221 1.646692 2.080946 1.740337 1.825542 1.480202 1.720005 1.679201 1.779204 2.536482 2.037769 2.010361 2.174674 1.648114 1.765520 1.849263 1.938220 1.869290 1.994854 2.118886 1.992039 1.892569 2.210028 2.886401 2.291542 2.583312 2.166616 2.842631 2.234371 2.430045 2.179349 2.374727 2.916010 2.476326 2.697970 2.485565 2.710462 2.667105 3.026334 2.788248 2.997270 2.862348 2.917391 2.845806 2.957522 2.874141 2.872930 2.915271 2.628889 2.845341 2.656263 2.683095 2.733320 2.646055 2.695276 2.713985 2.640632 2.648653 2.619382 2.900996 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-0.03231 0.00998 0.10545 0.18415 0.28581 -0.00910 -0.63244 0.13687 -0.54118 0.45281 -0.27413 -0.38195 0.25685 0.75746 0.16027 0.44709 0.58410 -0.06830 0.09361 -0.25645 -0.50228 -0.83075 0.13694 0.22038 -0.04000 -0.43372 -0.06414 -0.12730 0.03546 -0.55420 -0.39658 0.31550 -0.17244 -0.67195 0.22211 0.90299 0.12649 0.52321 -1.05451 0.27910 0.36656 0.28459 0.63955 -0.87988 0.74270 -1.64207 -0.03886 -0.04837 0.08669 -0.89393 0.14792 0.64448 -0.51274 0.83893 -1.22273 -0.15916 -0.78962 0.61409 0.10188 0.18611 -0.20699 -0.03504 0.03680 -0.05147 -0.12553 -0.04708 -0.07683 0.05421 -0.07665 -0.08798 -0.01799 -0.00731 0.04323 -0.02271 0.02785 0.02279 0.01903 0.00239 -0.02423 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 N 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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74104 1.22737 0.97745 1.00924 1.06696 0.85928 1.80868 1.79832 1.78896 0.20981 0.21220 0.21354 0.82407 0.67856 0.56434 0.90664 0.76226 0.33381 1.13229 0.85942 0.93781 0.90859 0.97724 1.26685 1.20102 0.19775 0.44779 0.38623 1.13231 0.85940 0.94288 0.89999 1.11483 1.03801 1.27978 0.29604 0.26068 0.45409 1.15918 0.83117 0.82391 0.65844 0.95537 1.14946 0.97153 0.05131 0.37243 0.06015 1.17439 0.81399 0.76559 0.31002 0.73198 0.93956 0.87182 -0.06767 -0.02824 0.19571 1.17444 0.81395 0.77256 0.32511 0.94601 0.76846 0.82288 -0.03724 0.02332 0.19588 1.17438 0.81407 0.75564 0.52470 0.93569 0.90595 0.77638 0.07929 0.08939 0.24231 1.17436 0.81410 0.75241 0.53983 0.90365 0.93155 0.78716 0.10870 0.06916 0.24522 1.17463 0.81415 0.78375 0.46974 0.78877 0.78955 0.88680 0.14940 0.23466 0.11404 1.17439 0.81419 0.75253 0.52453 0.89953 0.93292 0.78105 -0.01957 0.13289 0.24213 1.17442 0.81417 0.75583 0.52405 0.93652 0.90566 0.76193 0.12604 -0.01799 0.23403 1.17425 0.81439 0.73406 0.70926 0.98736 0.93345 0.76940 0.24106 0.19375 0.08874 1.17427 0.81439 0.73697 0.69271 0.79809 0.96331 0.92348 0.10377 0.23165 0.16836 1.17437 0.81431 0.74925 0.69101 0.75313 0.94103 0.93385 0.08812 0.18509 0.18153 0.51220 0.24076 0.51104 0.23674 0.51532 0.25570 0.51561 0.25512 0.51057 0.25319 0.50642 0.20538 0.51036 0.25503 0.50647 0.22941 0.50687 0.23002 0.51336 0.26839 0.50862 0.24945 0.51410 0.25572 0.51401 0.25607 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O N C C C C C C C C C C H H H H H H H H H H H H H 0.017460 -0.314993 -0.278019 -0.032941 0.292857 0.194628 -0.297791 -0.326131 -0.205482 -0.234590 -0.214669 -0.645712 -0.606996 -0.511684 0.247034 0.252222 0.228978 0.229266 0.236245 0.288201 0.234607 0.264117 0.263105 0.218252 0.241927 0.230185 0.229924 0.00000 -1.27667861e+00 2.03828990e-01 -9.95398321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2450 0.5181 -2.5300 4.1472 -72.1134 -86.2731 -94.7764 -6.5331 7.5205 4.5714 12.2743 -1.8855 -10.3888 -6.5331 7.5205 4.5714 -4.9476 -19.3777 -19.1142 7.4671 -14.0883 -15.4876 -1.5547 2.1201 -2.0412 2.5157 -2565.1885 -868.7727 -590.1480 -0.6162 74.5061 -11.9706 33.7733 48.2786 -3.2278 -645.2613 -609.8079 -255.6304 2.8280 9.8244 10.1101 0 -991.2514021 7.514E-9 6.478E-5 9.1256213,-1.4018097,-7.7238116,-4.8572364,5.5913248,3.398718 C01 [X(C10H13N1O2S1)] -1.2766786 0.203829 -0.9953983 @ 0.000005453 -0.000017304 0.000040122 -0.000082803 -0.000238266 -0.000030480 -0.000024459 0.000116661 -0.000010290 0.000072772 -0.000025330 0.000049524 -0.000151544 0.000055211 0.000120334 0.000209382 -0.000154237 -0.000022547 0.000008722 0.000083051 -0.000020521 -0.000139909 0.000090046 0.000007432 0.000041159 0.000172672 -0.000151676 0.000090347 0.000041053 0.000016651 -0.000069504 -0.000103025 0.000007225 0.000059937 0.000004201 -0.000027944 -0.000037569 -0.000057034 0.000041182 0.000043733 -0.000069702 0.000041801 0.000006041 0.000008094 -0.000008495 0.000003270 -0.000005640 -0.000001493 -0.000017537 0.000013087 0.000007302 -0.000005204 0.000022227 0.000021182 -0.000015354 0.000022478 0.000012910 0.000015541 -0.000016120 -0.000000462 -0.000001404 0.000011371 -0.000021707 0.000004151 0.000004698 -0.000017099 0.000006884 0.000003717 -0.000012185 -0.000001180 -0.000004722 -0.000015971 -0.000000606 0.000033545 -0.000015123 -0.000000016 0.000019474 -0.000022967 -0.000020304 -0.000010206 0.000013296 198.17749999999995 AuxInfo=1/0/N:12,13,14,11,10,8,7,6,5,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27S1OONC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s1s2s4;s7;s8s10;s4;s4;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000299070 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.17749999999995 0 1 AuxInfo=1/0/N:12,13,14,11,10,8,7,6,5,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27S1OONC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s1s2s4;s7;s8s10;s4;s4;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13688.inp" -scrdir="/scratch/" chk=000299070-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 000299070 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000271 0.000067 0.168254 0.033332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.771636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.7701881863 174 400 174 56 56 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.17749999999995 AuxInfo=1/0/N:12,13,14,11,10,8,7,6,5,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27S1OONC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s1s2s4;s7;s8s10;s4;s4;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.763130 0.000000 4.459424 2.974296 0.000000 2.739926 2.286491 4.888593 0.000000 3.127797 1.431904 2.518920 3.618813 0.000000 3.978501 2.468456 1.398063 4.664987 1.420370 0.000000 3.547794 2.446109 3.784358 4.274156 1.410278 2.463731 0.000000 4.984936 3.746323 2.378898 5.972231 2.435846 1.419870 2.816307 0.000000 1.707329 1.416261 3.929539 1.369609 2.471836 3.527195 3.173332 4.774602 0.000000 4.643434 3.737937 4.245525 5.672148 2.444506 2.852119 1.408512 2.448876 4.519642 0.000000 5.266466 4.237986 3.689214 6.392141 2.813836 2.460318 2.438703 1.407132 5.175648 1.416879 0.000000 4.122317 2.688057 5.190062 1.478751 4.080249 5.057031 4.761236 6.362853 2.513446 6.133956 6.817685 0.000000 3.074155 3.672232 6.098878 1.476257 4.902841 5.930747 5.444951 7.217412 2.450199 6.820280 7.599669 2.524423 0.000000 3.922394 2.874493 1.476231 4.165738 3.050331 2.487913 4.434156 3.700548 3.398821 5.206231 4.903648 4.592919 5.184737 0.000000 3.462438 2.644475 4.672421 3.945473 2.160221 3.443062 1.094766 3.910793 3.040574 2.185298 3.440850 4.446211 4.995485 5.104788 0.000000 5.805752 4.614561 2.535308 6.816119 3.416023 2.154904 3.910299 1.094316 5.641501 3.450885 2.189026 7.171980 8.048952 3.927299 5.004566 0.000000 5.291830 4.614901 5.339617 6.359242 3.435611 3.946540 2.173649 3.443062 5.269149 1.094461 2.187552 6.822646 7.423701 6.279302 2.521815 4.362849 0.000000 6.248698 5.332216 4.546613 7.480960 3.909037 3.447007 3.434012 2.167840 6.255865 2.183540 1.095241 7.897605 8.671591 5.832664 4.353552 2.520926 2.525215 0.000000 4.734615 3.497923 6.182102 2.126913 4.796292 5.906955 5.221864 7.135543 3.239333 6.585526 7.426337 1.105940 2.778523 5.669339 4.701532 8.009068 7.135873 8.482698 0.000000 4.318912 2.183604 4.543635 2.117063 3.445196 4.352475 4.158393 5.597305 2.612763 5.454987 6.058413 1.097034 3.445764 4.214818 3.986313 6.392256 6.182585 7.116091 1.796037 0.000000 4.743085 3.400530 5.447961 2.131694 4.813870 5.586296 5.674433 6.951798 3.219617 7.023426 7.570871 1.106356 2.832105 4.650257 5.467407 7.652484 7.783385 8.652825 1.797095 1.794916 0.000000 2.932522 4.018933 6.013583 2.131287 5.162721 6.007295 5.844972 7.303805 2.734409 7.163584 7.805770 3.291840 1.103806 4.926603 5.542682 8.045744 7.835125 8.864827 3.755262 4.135649 3.377041 0.000000 3.030223 4.087066 6.668847 2.134696 5.142909 6.297885 5.414212 7.473812 2.790683 6.743619 7.667995 3.233280 1.104763 5.888871 4.803384 8.377437 7.206815 8.702349 3.233253 4.069945 3.759655 1.780500 0.000000 4.166344 4.386293 6.814715 2.104987 5.718226 6.733820 6.283768 8.058760 3.349680 7.683690 8.471744 2.523477 1.102145 5.856388 5.794020 8.875174 8.278923 9.554639 2.528356 3.598058 2.554102 1.804445 1.804425 0.000000 3.023868 2.804566 2.138461 3.836442 2.978091 2.691206 4.239623 3.876503 2.916091 5.067049 4.915467 4.607806 4.667447 1.105716 4.818595 4.234189 6.084785 5.862804 5.640873 4.414192 4.769034 4.290394 5.261131 5.475502 0.000000 4.032669 2.531350 2.135714 3.529711 3.162077 2.959202 4.558208 4.302222 3.081471 5.521459 5.409633 3.701157 4.619688 1.103293 5.069321 4.653188 6.567390 6.402860 4.796386 3.336561 3.644150 4.488735 5.438256 5.139913 1.807819 0.000000 4.817231 3.966088 2.051548 5.093038 4.096237 3.320933 5.463003 4.326354 4.422733 6.118109 5.636866 5.470505 5.993921 1.101193 6.181834 4.290085 7.201542 6.467533 6.569172 5.131766 5.360233 5.605049 6.759915 6.604621 1.810532 1.807075 0.000000 C10H13NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.17749999999995 AuxInfo=1/0/N:12,13,14,11,10,8,7,6,5,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27S1OONC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s1s2s4;s7;s8s10;s4;s4;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9986529 0.3989928 0.3608757 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= 6555 NPrTT= 32717 LenC2= 6063 LenP2D= 19985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -991.055456025441 -991.083406753374 -0.027950727933 -991.193412667891 -0.110005914517 -991.209901335831 -0.016488667940 -991.247983759072 -0.038082423241 -991.251122175799 -0.003138416726 -991.251324144209 -0.000201968410 -991.251370343767 -0.000046199558 -991.251379866939 -0.000009523172 -991.251406658111 -0.000026791172 -991.251406472875 0.000000185236 -991.251406925886 -0.000000453011 -991.251407060455 -0.000000134569 -991.251407101867 -0.000000041411 -991.251407102587 -0.000000000720 -991.251407102660 -0.000000000074 -991.251407102655 0.000000000005 -991.251407102672 -0.000000000016 -991.251407103 18 9.873085328144e+02 -4.335472118149e+03 1.354141990045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 2.87D+02 9.09D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 7.52D+01 1.84D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 5.45D-01 7.79D-02. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 1.60D-04 1.12D-03. 57 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 2.54D-08 2.81D-05. 4 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 2.26D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 5.68D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.318 -10.431 132.217 9.625 -0.390 106.275 294.328 -18.733 257.808 35.389 -14.173 217.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1295.700S 2018-04-20T12:29:46.000+02:00 -88.03518 -18.81694 -18.78538 -14.05984 -10.02731 -9.96767 -9.96685 -9.94267 -9.93873 -9.93797 -9.90979 -9.90625 -9.90327 -9.90288 -7.63721 -5.66117 -5.65320 -5.64799 -1.00183 -0.95820 -0.88918 -0.77592 -0.70955 -0.68585 -0.68510 -0.66035 -0.62824 -0.62046 -0.56862 -0.54729 -0.51187 -0.48754 -0.46195 -0.44239 -0.43730 -0.43133 -0.42158 -0.40232 -0.39360 -0.38362 -0.37629 -0.37481 -0.37176 -0.35689 -0.35113 -0.33686 -0.32806 -0.31991 -0.30550 -0.28332 -0.26227 -0.24709 -0.21936 -0.19695 -0.19050 -0.18210 -0.04940 -0.03730 -0.02706 0.03260 0.05449 0.06202 0.07164 0.08828 0.09332 0.10495 0.10987 0.12882 0.13040 0.13986 0.14035 0.14765 0.14999 0.15832 0.16730 0.17565 0.17647 0.19131 0.19788 0.20514 0.21038 0.22601 0.23574 0.23963 0.25478 0.27233 0.27366 0.27843 0.28116 0.28524 0.29366 0.30238 0.31662 0.33526 0.33788 0.35833 0.36613 0.36801 0.37220 0.37686 0.38882 0.40062 0.40651 0.41538 0.41934 0.42676 0.43932 0.45177 0.47703 0.48835 0.50518 0.52542 0.55169 0.58929 0.60091 0.60870 0.61812 0.62238 0.63751 0.66154 0.68029 0.69542 0.71095 0.72827 0.75761 0.81451 0.83195 0.84622 0.85499 0.87380 0.89473 0.91835 0.92680 0.94375 0.97561 1.00281 1.01185 1.02872 1.04801 1.06420 1.07649 1.09034 1.10038 1.11822 1.13469 1.14697 1.17045 1.19205 1.21485 1.22413 1.28120 1.30504 1.39847 1.46154 1.74213 1.77272 5.16561 5.20443 5.21953 7.42259 22.27465 22.39476 22.51252 22.52226 22.53926 22.55137 22.58263 22.64544 22.66124 22.77101 31.46372 41.53764 41.56362 191.66048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O N C C C C C C C C C C H H H H H H H H H H H H H 0.017473 -0.314968 -0.278032 -0.032881 0.292832 0.194672 -0.297779 -0.326131 -0.205584 -0.234598 -0.214665 -0.645746 -0.607010 -0.511666 0.247028 0.252224 0.228980 0.229263 0.236249 0.288212 0.234613 0.264125 0.263108 0.218256 0.241923 0.230183 0.229919 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 S O O N C C C C C C C C C C 0.017473 -0.314968 -0.278032 -0.032881 0.292832 0.194672 -0.050751 -0.073907 -0.205584 -0.005618 0.014598 0.113329 0.138479 0.190359 0.00000 -1.27779832e+00 1.69642471e-01 -1.00038685e+00 1.79318088e+02 -1.04306891e+01 1.32217209e+02 9.62499469e+00 -3.90183821e-01 1.06275162e+02 -13.0563 -0.0022 -0.0019 -0.0017 1.9041 11.2988 16.7071 35.0848 47.2132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7033 34.9830 47.1826 63.5755 88.1757 107.8063 130.0207 164.9815 194.3156 220.5545 240.1322 257.1702 279.2830 303.7094 358.3950 414.7228 439.8578 457.0760 501.1097 528.1965 571.8969 576.4920 614.9293 639.9512 712.3250 730.0722 757.5165 822.6434 846.2279 927.3077 932.2582 967.7187 971.7343 1033.4127 1050.6919 1067.3188 1083.7290 1091.0681 1110.9241 1137.8367 1154.2646 1157.6482 1163.1469 1168.3496 1238.2330 1254.8252 1262.0103 1380.2752 1398.4914 1424.4479 1426.4212 1445.5001 1449.6630 1461.1200 1463.2220 1477.1936 1479.0093 1479.9474 1487.5434 1521.2031 1585.3742 1608.9633 2976.9006 2977.8862 2990.2304 3053.5448 3076.1228 3082.4150 3108.0695 3115.0777 3136.8953 3149.6241 3151.9288 3164.2278 3175.7820 1.1327 5.2115 4.1435 3.5573 4.1155 2.7627 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