Gaussian 09 GINC-KIMIK2019 CBGUSER 000292003 EM64L-G09RevD.01 10-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 255.61459999999988 0 1 AuxInfo=1/0/N:15,16,14,12,13,11,9,10,1,7,8,5,6,3,4,2/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:25ClSO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:s1;s2;s2;;;;s5s6;s7;s8s9;s2;s9;s10s11;s11s12;s7;s7;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15403.inp" -scrdir="/scratch/" chk=000292003.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 000292003 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 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 5 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 15 15 16 16 16 2 3 4 11 8 8 9 15 16 10 10 12 13 13 14 14 17 18 19 20 21 22 23 24 25 2.1214 1.4301 1.4279 1.6937 1.2208 1.2247 1.3612 1.4787 1.4838 1.4575 1.4405 1.4478 1.4101 1.3862 1.4235 1.3676 1.0911 1.1066 1.0992 1.105 1.1034 1.1143 1.1066 1.1058 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 9 9 15 5 5 6 7 7 10 8 8 9 2 2 13 9 9 14 10 10 11 11 11 12 7 7 7 20 20 21 7 7 7 23 23 24 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 11 4 11 11 15 16 16 6 10 10 10 12 12 9 13 13 13 14 14 14 17 17 11 18 18 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 104.1718 104.7203 99.3321 122.3316 111.2979 111.741 124.2887 121.9875 113.6618 123.9611 117.7021 118.3182 124.8282 118.8435 116.0952 124.3823 115.6269 119.7673 121.7538 119.4175 118.7976 121.313 118.9813 119.6947 121.3787 118.1012 120.5109 120.9369 118.9314 120.1294 111.2964 110.9027 111.546 106.8756 108.1456 107.8808 112.4156 110.5033 110.294 106.8827 107.916 108.686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1 1 3 3 4 4 15 15 16 16 9 9 9 16 16 16 9 9 9 15 15 15 5 5 6 6 7 7 12 12 7 7 10 10 8 8 9 9 2 2 14 14 2 2 13 13 9 9 17 17 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 11 11 11 11 11 11 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 13 14 13 14 13 14 10 12 10 12 20 21 22 20 21 22 23 24 25 23 24 25 9 13 9 13 8 13 8 13 14 17 14 17 11 18 11 18 10 18 10 18 12 19 12 19 11 19 11 19 -91.2435 86.703 159.4656 -22.5878 18.8017 -163.2517 -5.7587 168.4648 171.1947 -14.5818 -40.1103 -158.9523 80.7724 142.7107 23.8687 -96.4065 -14.7245 -134.0418 105.7614 162.5276 43.2102 -76.9866 155.2755 -30.1894 -26.23 148.305 -26.1585 159.5186 159.4752 -14.8477 -162.436 16.3578 12.2855 -168.9207 -167.3374 11.5674 7.4676 -173.6276 -178.7531 2.3682 3.288 -175.5907 175.9041 -3.5449 -6.0883 174.4626 -2.0068 177.4357 179.2079 -1.3497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6580 LenP2D= 21317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.01D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00441 0.00982 0.01110 0.01373 0.01604 0.01781 0.01864 0.01907 0.01946 0.02050 0.02139 0.02158 0.02246 0.04578 0.07061 0.07193 0.07444 0.07539 0.10283 0.10840 0.13952 0.15482 0.15857 0.15920 0.15988 0.15997 0.16015 0.16022 0.16285 0.16718 0.17261 0.22516 0.23422 0.23633 0.24694 0.24708 0.24834 0.24950 0.24975 0.25141 0.25957 0.28393 0.30806 0.32153 0.32709 0.32950 0.33014 0.33094 0.33228 0.33430 0.33764 0.33803 0.34364 0.34895 0.34990 0.36578 0.37647 0.39993 0.42100 0.44408 0.46625 0.50300 0.54983 0.68684 0.76187 0.89481 0.94432 1.05952 RFO step: Lambda=-3.08812114D-07. 1 2 3 0.00146231 0.00000138 0.00000000 0.00000104 0.00000023 0.00000023 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 4.60169 3.06120 3.05804 3.50201 2.44383 2.45065 2.60826 2.78672 2.79172 2.79062 2.73600 2.72617 2.66696 2.63577 2.67142 2.63521 2.06331 2.06873 2.06783 2.08351 2.08658 2.08773 2.08329 2.08140 2.09517 1.85320 1.87680 1.75356 2.13250 1.89900 1.91012 2.15546 2.10276 2.01776 2.16068 2.06126 2.05868 2.16982 2.08491 2.02663 2.15007 2.00001 2.12477 2.07407 2.06660 2.14135 2.13352 2.08251 2.06529 2.06518 2.08347 2.13416 2.06590 2.10387 2.11209 1.93020 1.89154 1.95399 1.88437 1.88741 1.91516 1.93631 1.89392 1.95736 1.87808 1.90564 1.89025 -1.62694 1.46422 2.71471 -0.47731 0.34461 -2.84741 -0.38682 2.68726 2.88920 -0.31990 -0.38847 -2.45088 1.71759 2.62468 0.56227 -1.55244 -0.71672 -2.77646 1.41939 2.54913 0.48939 -1.59795 2.71498 -0.56313 -0.50058 2.50450 -0.34717 2.94045 2.85989 -0.13568 -2.98123 0.09368 0.09828 -3.11000 -2.94210 0.17062 0.06518 -3.10528 3.13973 0.02790 0.05085 -3.06099 3.10677 0.02003 -0.08731 3.10913 0.00796 3.09443 -3.06758 0.01890 0.00005 0.00013 0.00015 0.00008 -0.00011 0.00006 -0.00003 -0.00005 0.00002 -0.00019 -0.00004 0.00002 0.00007 -0.00003 0.00004 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00005 -0.00002 -0.00004 -0.00006 0.00007 -0.00001 0.00003 0.00006 -0.00009 -0.00010 0.00006 0.00004 -0.00006 0.00009 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00023 0.00020 0.00021 0.00025 -0.00015 -0.00003 -0.00015 -0.00008 0.00005 -0.00066 0.00013 0.00006 0.00019 -0.00011 -0.00013 0.00002 -0.00003 -0.00001 0.00001 0.00009 -0.00012 0.00010 0.00000 0.00001 -0.00004 -0.00039 -0.00026 -0.00019 0.00041 0.00020 0.00008 0.00005 0.00005 0.00000 -0.00006 0.00009 -0.00003 -0.00010 -0.00004 0.00012 0.00003 0.00011 -0.00014 -0.00013 -0.00010 0.00023 -0.00011 0.00021 -0.00012 -0.00011 0.00000 0.00010 -0.00003 0.00016 -0.00012 -0.00008 0.00009 0.00009 0.00012 -0.00016 -0.00006 0.00011 0.00009 -0.00013 -0.00028 0.00002 0.00020 -0.00067 -0.00079 -0.00023 -0.00035 -0.00102 -0.00114 0.00173 0.00130 0.00079 0.00036 -0.00234 -0.00249 -0.00253 -0.00144 -0.00159 -0.00164 -0.00041 -0.00018 -0.00040 -0.00128 -0.00105 -0.00127 -0.00104 -0.00098 -0.00099 -0.00093 -0.00064 -0.00072 -0.00022 -0.00030 0.00059 0.00031 0.00018 -0.00010 0.00017 0.00000 0.00024 0.00008 -0.00020 -0.00002 -0.00006 0.00011 0.00008 -0.00004 -0.00006 -0.00018 -0.00001 0.00012 0.00026 0.00039 0.00031 0.00006 0.00009 0.00025 0.00003 0.00018 0.00007 -0.00005 0.00008 -0.00018 -0.00009 0.00001 -0.00002 -0.00002 0.00013 0.00004 -0.00001 -0.00002 -0.00004 0.00004 -0.00004 -0.00004 0.00002 -0.00005 -0.00007 0.00013 0.00030 0.00013 -0.00003 -0.00020 -0.00027 -0.00014 0.00007 0.00011 0.00019 0.00014 -0.00034 -0.00012 0.00016 -0.00004 -0.00012 0.00010 -0.00001 0.00001 0.00004 -0.00005 0.00008 -0.00008 0.00002 0.00008 -0.00003 -0.00005 -0.00008 0.00002 0.00007 0.00007 -0.00023 0.00007 0.00000 -0.00011 0.00020 0.00014 -0.00018 -0.00011 0.00016 0.00002 -0.00003 -0.00102 -0.00109 -0.00116 -0.00122 -0.00073 -0.00079 0.00068 0.00072 0.00031 0.00035 -0.00073 -0.00063 -0.00077 -0.00038 -0.00028 -0.00042 -0.00004 -0.00021 0.00001 -0.00036 -0.00053 -0.00031 -0.00039 -0.00060 -0.00043 -0.00064 -0.00048 -0.00026 -0.00052 -0.00031 0.00006 0.00052 0.00009 0.00056 0.00065 0.00032 0.00043 0.00010 -0.00040 -0.00006 -0.00034 0.00000 0.00019 0.00003 0.00013 -0.00003 0.00000 0.00016 -0.00046 -0.00030 0.00054 0.00026 0.00030 0.00050 -0.00012 0.00015 -0.00007 -0.00013 0.00013 -0.00084 0.00004 0.00008 0.00017 -0.00013 0.00000 0.00005 -0.00004 -0.00003 -0.00003 0.00014 -0.00016 0.00006 0.00003 -0.00004 -0.00011 -0.00026 0.00004 -0.00006 0.00038 0.00001 -0.00019 -0.00009 0.00012 0.00011 0.00013 0.00024 -0.00037 -0.00022 0.00012 0.00008 -0.00009 0.00022 -0.00014 -0.00013 -0.00007 0.00018 -0.00002 0.00013 -0.00010 -0.00003 -0.00003 0.00005 -0.00011 0.00018 -0.00005 0.00000 -0.00015 0.00016 0.00012 -0.00027 0.00014 0.00025 -0.00009 -0.00024 -0.00012 0.00004 0.00017 -0.00170 -0.00188 -0.00139 -0.00157 -0.00175 -0.00193 0.00241 0.00201 0.00111 0.00071 -0.00307 -0.00312 -0.00330 -0.00182 -0.00187 -0.00206 -0.00045 -0.00039 -0.00039 -0.00164 -0.00158 -0.00158 -0.00143 -0.00159 -0.00142 -0.00157 -0.00112 -0.00098 -0.00074 -0.00060 0.00065 0.00083 0.00027 0.00045 0.00082 0.00032 0.00067 0.00017 -0.00060 -0.00008 -0.00040 0.00012 0.00027 -0.00001 0.00008 -0.00021 -0.00002 0.00028 -0.00020 0.00009 4.60223 3.06146 3.05833 3.50251 2.44371 2.45080 2.60818 2.78659 2.79184 2.78978 2.73604 2.72624 2.66713 2.63564 2.67142 2.63527 2.06328 2.06870 2.06780 2.08365 2.08642 2.08780 2.08331 2.08136 2.09506 1.85294 1.87684 1.75350 2.13288 1.89901 1.90993 2.15537 2.10288 2.01787 2.16081 2.06150 2.05831 2.16961 2.08503 2.02670 2.14998 2.00022 2.12462 2.07394 2.06654 2.14154 2.13350 2.08264 2.06520 2.06515 2.08344 2.13421 2.06579 2.10405 2.11204 1.93020 1.89140 1.95415 1.88449 1.88714 1.91531 1.93656 1.89383 1.95712 1.87796 1.90568 1.89041 -1.62864 1.46235 2.71333 -0.47887 0.34286 -2.84934 -0.38442 2.68927 2.89031 -0.31919 -0.39154 -2.45400 1.71429 2.62285 0.56039 -1.55450 -0.71717 -2.77685 1.41900 2.54750 0.48781 -1.59952 2.71354 -0.56471 -0.50200 2.50293 -0.34829 2.93946 2.85915 -0.13629 -2.98058 0.09451 0.09855 -3.10955 -2.94128 0.17095 0.06585 -3.10511 3.13914 0.02781 0.05045 -3.06088 3.10704 0.02002 -0.08724 3.10892 0.00794 3.09471 -3.06778 0.01899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000040 0.004416 0.001462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.328519e-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 1 2 2 2 5 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 15 15 16 16 16 2 3 4 11 8 8 9 15 16 10 10 12 13 13 14 14 17 18 19 20 21 22 23 24 25 2.4351 1.6199 1.6182 1.8532 1.2932 1.2968 1.3802 1.4747 1.4773 1.4767 1.4478 1.4426 1.4113 1.3948 1.4137 1.3945 1.0919 1.0947 1.0942 1.1025 1.1042 1.1048 1.1024 1.1014 1.1087 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0002|-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 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 1 1 1 3 3 4 9 9 15 5 5 6 7 7 10 8 8 9 2 2 13 9 9 14 10 10 11 11 11 12 7 7 7 20 20 21 7 7 7 23 23 24 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 11 4 11 11 15 16 16 6 10 10 10 12 12 9 13 13 13 14 14 14 17 17 11 18 18 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 106.1804 107.5327 100.4715 122.1831 108.8045 109.4417 123.4987 120.4793 115.6093 123.7977 118.1016 117.9537 124.3216 119.4566 116.1172 123.1898 114.5919 121.7401 118.8353 118.4076 122.6904 122.2416 119.319 118.3326 118.3262 119.3738 122.2784 118.3673 120.5428 121.0136 110.5925 108.3775 111.9557 107.9666 108.1406 109.7306 110.9423 108.5139 112.1482 107.6061 109.1853 108.3032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 1 1 3 3 4 4 15 15 16 16 9 9 9 16 16 16 9 9 9 15 15 15 5 5 6 6 7 7 12 12 7 7 10 10 8 8 9 9 2 2 14 14 2 2 13 13 9 9 17 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 11 11 11 11 11 11 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 13 14 13 14 13 14 10 12 10 12 20 21 22 20 21 22 23 24 25 23 24 25 9 13 9 13 8 13 8 13 14 17 14 17 11 18 11 18 10 18 10 18 12 19 12 19 11 19 11 -93.2169 83.8938 155.5417 -27.3476 19.7447 -163.1446 -22.1633 153.9687 165.539 -18.3289 -22.2579 -140.4253 98.4109 150.3829 32.2155 -88.9483 -41.065 -159.0797 81.3249 146.0546 28.0399 -91.5555 155.5566 -32.2647 -28.6814 143.4973 -19.8912 168.4751 163.8596 -7.7741 -170.8116 5.3673 5.631 -178.19 -168.57 9.776 3.7343 -177.9197 179.8935 1.5983 2.9133 -175.3818 178.0048 1.1475 -5.0027 178.1399 0.4559 177.2978 -175.7591 -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|-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 0 255.61459999999988 AuxInfo=1/0/N:15,16,14,12,13,11,9,10,1,7,8,5,6,3,4,2/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:25ClSO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:s1;s2;s2;;;;s5s6;s7;s8s9;s2;s9;s10s11;s11s12;s7;s7;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.121441 0.000000 2.833979 1.430146 0.000000 2.842337 1.427905 2.503707 0.000000 5.893035 5.202438 6.461337 4.947112 0.000000 6.531846 6.129212 7.227146 6.332148 2.158818 0.000000 6.750221 5.861638 6.434193 6.515619 4.173406 3.008372 0.000000 5.725704 5.107680 6.255574 5.191502 1.220780 1.224674 3.087053 0.000000 5.399386 4.542466 5.197001 5.241211 3.601733 2.899884 1.361197 2.563269 0.000000 4.838780 4.007520 4.998199 4.381137 2.295366 2.305947 2.483457 1.457451 1.440492 0.000000 2.921349 1.693665 2.583288 2.588246 4.097306 4.645650 4.183709 3.713706 2.852202 2.438281 0.000000 4.783870 3.969536 4.298436 4.995218 4.745871 4.216857 2.418726 3.805056 1.447755 2.450647 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74387 1.22397 0.97430 1.01271 1.08469 0.92284 1.80093 1.79833 1.78877 0.22806 0.22804 0.22884 0.89335 0.86203 0.73700 0.98250 0.91310 0.70070 0.74093 1.22753 0.97516 1.00652 1.14145 0.51778 1.80111 1.80061 1.79933 0.20762 0.20753 0.20877 0.77153 0.75552 0.73059 0.43410 0.28308 0.49702 1.13255 0.85899 0.96437 1.00742 1.19755 1.00680 1.20313 0.40753 0.27241 0.43176 1.13255 0.85898 0.96531 1.00741 1.24333 1.10149 1.06250 0.43911 0.35354 0.31340 1.13259 0.85893 0.98145 0.91074 1.22829 1.11711 1.00595 0.36855 0.29478 0.27519 1.13259 0.85894 0.97861 0.91850 0.96884 1.30146 1.08504 0.21153 0.41840 0.32716 1.15914 0.83113 0.81849 0.70265 0.98237 1.01463 1.08271 0.07047 0.17059 0.28445 1.15947 0.83058 0.89715 0.55985 0.99215 1.01555 0.98558 0.15971 0.19654 0.18202 1.17440 0.81398 0.77029 0.31163 0.85328 0.90973 0.80757 -0.06111 -0.07795 0.12108 1.17423 0.81398 0.75474 0.33961 0.89047 0.82351 0.90447 -0.07089 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.61459999999988 AuxInfo=1/0/N:15,16,14,12,13,11,9,10,7,8,5,6,3,4,2;1/E:(1,2)(11,12)(13,14);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1,15.3;/rA:25Cl0S3O1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;;;;s5s6;s7;s8s9;s2;s9;s10s11;s11s12;s7;s7;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435107 0.000000 3.279079 1.619919 0.000000 3.304945 1.618243 2.834665 0.000000 6.286071 5.333937 6.709768 4.988781 0.000000 6.806299 6.273360 7.497529 6.462320 2.284728 0.000000 7.027487 6.055525 6.704333 6.765214 4.239141 2.959047 0.000000 6.050336 5.219517 6.481427 5.273972 1.293221 1.296829 3.063513 0.000000 5.693575 4.688633 5.416107 5.445123 3.683950 2.936531 1.380230 2.572500 0.000000 5.166425 4.118654 5.203658 4.511311 2.377452 2.378637 2.500943 1.476733 1.447828 0.000000 3.317284 1.853182 2.827323 2.837137 4.153001 4.673332 4.206088 3.710240 2.835897 2.409401 0.000000 5.087115 4.112091 4.492326 5.229013 4.828550 4.270709 2.438146 3.826219 1.442625 2.452811 2.411696 0.000000 4.045598 2.805882 4.067675 3.114952 2.760146 3.530105 3.772666 2.430454 2.497559 1.411295 1.394787 2.831971 0.000000 3.931576 2.815200 3.130479 4.110565 5.034045 4.992089 3.720776 4.283142 2.484404 2.829110 1.413653 1.394495 2.464492 0.000000 8.072986 6.956009 7.723508 7.386554 3.960779 2.741750 1.474669 2.994733 2.515237 3.046533 5.151739 3.781102 4.406055 4.940150 0.000000 7.726645 6.917881 7.328960 7.849445 5.692813 4.185546 1.477312 4.477375 2.481127 3.831107 5.113499 2.867481 4.976749 4.261311 2.498074 0.000000 5.815374 4.954002 5.063616 6.186350 5.809468 4.996425 2.669625 4.734622 2.194521 3.450581 3.396191 1.091858 3.923343 2.140556 4.088843 2.497749 0.000000 4.111392 2.956917 4.424094 2.697726 2.409224 3.792584 4.658150 2.599299 3.481028 2.169289 2.185107 3.926280 1.094724 3.462784 5.066417 5.950384 5.017833 0.000000 3.904941 2.933207 2.703496 4.437172 6.099097 6.057006 4.602227 5.374097 3.477928 3.923198 2.183572 2.171273 3.448546 1.094246 5.887860 4.894702 2.476655 4.359810 0.000000 7.891730 6.557721 7.389241 6.782283 3.279407 2.741827 2.129312 2.589419 2.660402 2.747821 4.858571 3.963662 3.974875 4.901819 1.102546 3.389033 4.474498 4.489848 5.897551 0.000000 8.980042 7.751806 8.365451 8.227681 4.966489 3.810001 2.102515 4.075448 3.310884 4.034461 5.958222 4.367324 5.339218 5.595104 1.104172 2.562966 4.450870 6.038754 6.447803 1.784895 0.000000 8.389736 7.516705 8.427852 7.884038 3.917788 2.259327 2.147897 2.957789 3.120827 3.431708 5.721826 4.463082 4.832697 5.603880 1.104781 3.025986 4.803055 5.375273 6.588212 1.787357 1.806486 0.000000 7.249778 6.752443 7.136365 7.830943 6.048406 4.449262 2.135891 4.781183 2.690821 4.036115 5.016319 2.725215 5.042287 4.040371 3.375486 1.102427 2.216882 6.047724 4.558421 4.234405 3.611657 3.729563 0.000000 8.668911 7.930564 8.407929 8.788691 6.109749 4.361624 2.104507 4.905554 3.348593 4.552600 6.101408 3.934473 5.815932 5.327433 2.545784 1.101427 3.586032 6.717656 5.985643 3.602852 2.370397 2.793304 1.778493 0.000000 8.083648 7.054392 7.242222 8.037700 6.324605 5.082541 2.155622 5.189288 2.972714 4.371385 5.331613 3.027615 5.378785 4.347160 3.051495 1.108716 2.422918 6.393822 4.825908 3.784706 2.826570 3.806239 1.802203 1.791479 0.000000 0.7176619 0.2333465 0.2041768 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= 189 189 189 189 189 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6520 LenP2D= 21037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.66D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1576.71055325230 -1576.55689941270 0.153653839600 -1577.19926887174 -0.642369459043 -1577.24548343511 -0.046214563363 -1577.31176011115 -0.066276676040 -1577.35195984752 -0.040199736369 -1577.37219178057 -0.020231933057 -1577.37494685846 -0.002755077881 -1577.37520140013 -0.000254541677 -1577.37523792457 -0.000036524435 -1577.37524373172 -0.000005807154 -1577.37513924610 0.000104485620 -1577.37513885960 0.000000386504 -1577.37513947783 -0.000000618232 -1577.37513953551 -0.000000057677 -1577.37513970351 -0.000000168008 -1577.37513971196 -0.000000008445 -1577.37513971210 -0.000000000143 -1577.37513971225 -0.000000000148 -1577.37513971226 -0.000000000015 -1577.37513971229 -0.000000000022 -1577.37513971 21 1.574109994925e+03 -6.526790962315e+03 1.972041939791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27600403e+00 2.38701286e+00 4.46387933e-01 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 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018843356 -0.035368196 0.068702135 -0.081126804 -0.023565276 0.073529261 0.091610778 0.186993689 0.006139872 0.044459332 -0.139576731 -0.152316578 0.037215570 -0.066644913 -0.064428318 -0.078468065 -0.010459745 0.056683807 -0.024033781 0.002507109 0.004252653 0.033914702 0.057634520 0.003914798 0.005943746 0.002712186 0.003310923 0.015821639 0.017214135 0.002532031 -0.072378663 0.018753872 0.007392311 -0.014761686 -0.002563038 -0.001543778 0.000455981 -0.018373089 -0.008675486 0.022964746 0.002568557 0.004801371 -0.005340916 -0.004426675 0.000113358 0.001662834 0.003221538 0.003181798 0.004244996 0.000980478 -0.002692294 -0.002999717 0.004859583 0.003336753 -0.001728428 -0.001081173 -0.001213716 0.001851435 -0.000264370 0.001521157 0.003632983 0.004812819 0.001876095 0.003101238 0.004937016 -0.003838420 -0.005414503 -0.003174809 -0.003721773 0.001033846 -0.002092287 -0.002413315 -0.000504619 0.000394800 -0.000444645 0.186993689 0.043085440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1577.48577388519 -1577.48584249370 -0.000068608513 -1577.48582194481 0.000020548896 -1577.48584249778 -0.000020552973 -1577.48590730966 -0.000064811877 -1577.48590499620 0.000002313454 -1577.48590751703 -0.000002520822 -1577.48590722070 0.000000296321 -1577.48590767067 -0.000000449965 -1577.48590768232 -0.000000011647 -1577.48590768409 -0.000000001773 -1577.48590768427 -0.000000000176 -1577.48590768430 -0.000000000030 -1577.48590768433 -0.000000000031 -1577.48590768429 0.000000000036 -1577.48590768 15 1.571961748590e+03 -6.407599329800e+03 1.914290750465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -100.686343 -88.325654 -18.816867 -18.814979 -18.812982 -18.812185 -14.228392 -14.091076 -10.022140 -10.005965 -9.994555 -9.976442 -9.975272 -9.973555 -9.965241 -9.963843 -9.163637 -7.917531 -6.989442 -6.976266 -6.976193 -5.937844 -5.935562 -5.934113 -1.124718 -1.010420 -0.969069 -0.930667 -0.924512 -0.847459 -0.780473 -0.756963 -0.723309 -0.706014 -0.691326 -0.675266 -0.626296 -0.598026 -0.559109 -0.530587 -0.506817 -0.500882 -0.486816 -0.477841 -0.466132 -0.459152 -0.450756 -0.448464 -0.441943 -0.426216 -0.419156 -0.405070 -0.400672 -0.387021 -0.383724 -0.374363 -0.319881 -0.294865 -0.291783 -0.287092 -0.282709 -0.281321 -0.279893 -0.272498 -0.260981 -0.256801 -0.252877 -0.230177 -0.186897 -0.152253 -0.106603 -0.088749 -0.060067 -0.025338 -0.013974 0.017872 0.041278 0.047213 0.057374 0.063146 0.079102 0.096759 0.102820 0.106257 0.108603 0.130055 0.137639 0.150455 0.156269 0.168525 0.179894 0.188858 0.204024 0.223452 0.233534 0.238610 0.253051 0.258852 0.270906 0.276298 0.288258 0.295241 0.308791 0.317678 0.323853 0.331294 0.346360 0.360165 0.370229 0.374387 0.377166 0.394087 0.399012 0.411730 0.435705 0.446046 0.456609 0.482064 0.490257 0.495725 0.504749 0.533224 0.555527 0.563089 0.577438 0.592428 0.595831 0.602859 0.610838 0.623980 0.636770 0.663013 0.668536 0.697791 0.708959 0.718479 0.736939 0.751154 0.755041 0.764893 0.772860 0.791558 0.795788 0.813220 0.824492 0.847701 0.854069 0.878141 0.894888 0.929972 0.947062 0.972046 1.010771 1.027370 1.043956 1.051743 1.065241 1.071411 1.107126 1.134839 1.196090 1.254859 1.265097 1.320782 1.331230 1.393651 1.433811 1.487863 1.571242 1.699697 5.014636 5.037120 5.057908 5.883584 5.886800 5.915864 7.271772 8.536132 22.216770 22.490297 22.509111 22.521122 22.532550 22.602673 22.662188 22.721419 31.310875 31.487368 41.364893 41.387679 41.443277 41.524657 191.504278 217.387326 137.017412 121.098098 29.116711 29.116802 29.118231 29.118391 22.047327 22.047091 15.956728 15.954267 15.952627 15.953039 15.957176 15.954292 15.957042 15.954056 21.399894 18.405936 20.481286 20.498736 20.498801 17.467434 17.473743 17.477945 2.483136 2.651151 2.799258 1.866926 2.880886 1.632605 1.901539 1.806766 2.859495 1.473634 1.933529 2.367976 2.164874 1.544406 2.160115 1.632905 1.492833 2.065987 1.790821 1.775708 1.199152 2.088629 1.755203 1.630931 2.031946 2.281611 1.587012 1.093252 1.382429 1.245086 1.193475 1.423497 1.338403 1.553986 2.197945 2.138687 2.438648 2.365777 2.362507 2.370746 2.303019 2.420101 2.508401 1.762819 3.052157 2.498227 2.396157 1.728457 2.668423 2.832857 2.922982 2.103347 1.766386 1.502979 2.036650 1.749203 1.638231 1.271041 1.329556 1.484050 1.190586 1.190434 1.993268 1.770911 1.350515 2.216106 1.957696 1.457694 2.388959 2.010142 1.263272 1.473976 1.670564 1.293289 1.851756 1.883394 1.553833 1.565948 2.241647 1.818333 1.748054 1.857309 2.576164 1.976359 1.962590 1.781410 2.390015 2.471641 2.253542 2.147044 1.908831 2.073732 1.815633 2.579256 2.633460 2.231808 2.627418 2.955203 2.453717 3.141666 2.583174 2.375620 2.778604 2.260746 2.452824 2.441657 2.495283 2.622836 2.601737 3.045469 2.915092 2.608632 2.412059 2.614624 2.602233 2.801710 2.616596 2.673974 2.850015 2.716932 2.637013 2.826738 2.790623 2.904794 2.771511 2.832312 2.900963 2.906256 2.645696 2.693773 3.086133 2.690671 2.766473 2.740999 2.798274 2.735915 2.747948 2.744269 3.068768 3.951299 4.335892 3.129886 4.741715 4.199933 4.928764 5.328768 13.861180 13.826380 13.881423 16.515990 16.518663 16.538903 29.719121 34.687710 57.410826 57.393604 57.406015 57.397641 57.404844 57.396763 57.400372 57.384843 80.067398 80.069315 105.857995 105.855204 105.850888 105.839764 495.290161 561.547705 1.571961748590D+03 PT2968.300S 2018-04-10T12:49:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S O O O O N N C C C C C C C C H H H H H H H H H -0.124050 0.893835 -0.482511 -0.477620 -0.173586 -0.201062 -0.116626 0.021388 0.377101 0.243705 -0.167430 -0.297208 -0.341928 -0.212683 -0.663731 -0.636303 0.221857 0.317693 0.278561 0.252767 0.236855 0.300284 0.238679 0.257831 0.254181 0.00000 -18.81219 -14.22839 -14.09108 -10.02214 -10.00596 -9.99455 -9.97644 -9.97527 -9.97355 -9.96524 -9.96384 -9.16364 -7.91753 -6.98944 -6.97627 -6.97619 -5.93784 -5.93556 -5.93411 -1.12472 -1.01042 -0.96907 -0.93067 -0.92451 -0.84746 -0.78047 -0.75696 -0.72331 -0.70601 -0.69133 -0.67527 -0.62630 -0.59803 -0.55911 -0.53059 -0.50682 -0.50088 -0.48682 -0.47784 -0.46613 -0.45915 -0.45076 -0.44846 -0.44194 -0.42622 -0.41916 -0.40507 -0.40067 -0.38702 -0.38372 -0.37436 -0.31988 -0.29486 -0.29178 -0.28709 -0.28271 -0.28132 -0.27989 -0.27250 -0.26098 -0.25680 -0.25288 -0.23018 -0.18690 -0.15225 -0.10660 -0.08875 -0.06007 -0.02534 -0.01397 0.01787 0.04128 0.04721 0.05737 0.06315 0.07910 0.09676 0.10282 0.10626 0.10860 0.13005 0.13764 0.15045 0.15627 0.16853 0.17989 0.18886 0.20402 0.22345 0.23353 0.23861 0.25305 0.25885 0.27091 0.27630 0.28826 0.29524 0.30879 0.31768 0.32385 0.33129 0.34636 0.36016 0.37023 0.37439 0.37717 0.39409 0.39901 0.41173 0.43570 0.44605 0.45661 0.48206 0.49026 0.49572 0.50475 0.53322 0.55553 0.56309 0.57744 0.59243 0.59583 0.60286 0.61084 0.62398 0.63677 0.66301 0.66854 0.69779 0.70896 0.71848 0.73694 0.75115 0.75504 0.76489 0.77286 0.79156 0.79579 0.81322 0.82449 0.84770 0.85407 0.87814 0.89489 0.92997 0.94706 0.97205 1.01077 1.02737 1.04396 1.05174 1.06524 1.07141 1.10713 1.13484 1.19609 1.25486 1.26510 1.32078 1.33123 1.39365 1.43381 1.48786 1.57124 1.69970 5.01464 5.03712 5.05791 5.88358 5.88680 5.91586 7.27177 8.53613 22.21677 22.49030 22.50911 22.52112 22.53255 22.60267 22.66219 22.72142 31.31088 31.48737 41.36489 41.38768 41.44328 41.52466 191.50428 217.38733 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74388 1.22397 0.97442 1.01328 1.08532 0.94370 1.80133 1.79940 1.78490 0.22881 0.22894 0.23089 0.88977 0.86493 0.66654 1.02383 0.98459 0.72634 0.74107 1.22732 0.97821 1.00533 1.15186 0.62146 1.79731 1.79597 1.79716 0.20907 0.20827 0.21040 0.70562 0.69751 0.68402 0.45005 0.27421 0.54234 1.13291 0.85882 0.98954 1.01230 1.18780 0.87370 1.18000 0.45873 0.30475 0.46283 1.13292 0.85881 0.99096 1.01146 1.24688 1.00673 0.98677 0.48874 0.37249 0.35942 1.13277 0.85881 0.99209 0.93416 1.20865 1.08806 0.98586 0.38769 0.30953 0.29352 1.13276 0.85882 0.98971 0.94006 0.94413 1.30351 1.03795 0.24051 0.43434 0.32808 1.15913 0.83115 0.81545 0.70950 0.96682 1.04629 1.06403 0.07195 0.20830 0.24947 1.15965 0.83052 0.89082 0.65304 0.96667 0.98603 0.95786 0.17049 0.18977 0.18939 1.17441 0.81401 0.76901 0.31455 0.85006 0.90699 0.80668 -0.08749 -0.07163 0.15562 1.17430 0.81396 0.75757 0.36516 0.88094 0.81470 0.89395 -0.07245 -0.09152 0.20065 1.17437 0.81393 0.74388 0.61935 0.76974 0.93420 0.89396 -0.07589 0.03762 0.23477 1.17432 0.81407 0.75006 0.54898 0.90841 0.90170 0.82320 -0.01269 0.15071 0.23682 1.17437 0.81393 0.75490 0.59642 0.90329 0.94768 0.76743 0.01354 0.17314 0.17989 1.17440 0.81400 0.75637 0.56213 0.94089 0.89780 0.77048 0.05809 0.08167 0.16561 1.17426 0.81436 0.73547 0.73283 0.87919 0.94416 0.86616 0.17046 0.18033 0.15692 1.17425 0.81437 0.73446 0.72209 0.94044 0.84457 0.90654 0.22181 0.12302 0.18164 0.51396 0.22340 0.49697 0.17201 0.50576 0.20491 0.51184 0.23381 0.51142 0.25247 0.50329 0.20763 0.51050 0.23330 0.51064 0.23223 0.50823 0.24745 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 Cl S O O O O N N C C C C C C C C H H H H H H H H H -0.214846 0.902819 -0.461377 -0.455180 -0.191130 -0.209869 -0.122077 0.005742 0.367792 0.262740 -0.145908 -0.295584 -0.324582 -0.221422 -0.654136 -0.663182 0.262645 0.331022 0.289325 0.254357 0.236110 0.289085 0.256202 0.257133 0.244323 0.00000 -3.42190782e+00 2.59029267e+00 1.97325273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6976 6.5839 0.5016 10.9200 -122.0395 -111.9317 -112.5125 -13.4982 -0.2773 1.7061 -6.5449 3.5629 2.9821 -13.4982 -0.2773 1.7061 -326.9947 61.9563 -32.4745 -60.9698 49.0699 -20.5038 -71.0252 18.6912 12.2395 -1.4130 -5160.1163 -1281.4839 -681.1290 -16.0586 -217.1064 43.6922 -110.2703 -235.4314 -110.9399 -1095.1927 -979.5890 -333.2679 -14.8367 -86.1581 48.5859 0 -1577.4859077 2.233E-9 5.974E-5 -4.8660034,2.6489132,2.2170902,-10.0355995,-0.2061815,1.2684673 C01 [X(C8H9Cl1N2O4S1)] -3.4219078 2.5902927 0.1973253 @ 0.000011649 0.000006273 0.000055763 0.000027244 0.000001905 0.000029176 0.000042576 0.000121976 -0.000004153 0.000002048 -0.000134675 -0.000085866 -0.000055848 0.000072380 0.000075922 -0.000039695 0.000039550 0.000061995 -0.000003627 0.000012594 -0.000078847 0.000196469 0.000045639 -0.000092149 0.000002844 -0.000033557 0.000007436 -0.000229199 -0.000187140 -0.000005367 -0.000126866 -0.000061757 -0.000011670 0.000007117 0.000011831 -0.000000627 0.000113218 0.000063714 -0.000021481 0.000040689 0.000053890 0.000025368 0.000003332 0.000015795 0.000057360 -0.000011621 0.000050151 0.000013220 0.000002648 -0.000001865 -0.000012092 -0.000010700 0.000012343 0.000008187 -0.000009983 0.000002051 -0.000009784 0.000001575 -0.000029381 -0.000011081 0.000027354 -0.000007128 0.000026904 0.000010531 -0.000028914 -0.000009302 -0.000015517 0.000016645 -0.000001774 0.000009474 -0.000017527 -0.000006122 0.000004287 -0.000024796 -0.000011018 255.61459999999988 AuxInfo=1/0/N:15,16,14,12,13,11,9,10,7,8,5,6,3,4,2;1/E:(1,2)(11,12)(13,14);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1,15.3;/rA:25Cl0S3O1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;;;;s5s6;s7;s8s9;s2;s9;s10s11;s11s12;s7;s7;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000292003 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H9ClN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.61459999999988 0 1 AuxInfo=1/0/N:15,16,14,12,13,11,9,10,7,8,5,6,3,4,2;1/E:(1,2)(11,12)(13,14);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1,15.3;/rA:25Cl0S3O1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;;;;s5s6;s7;s8s9;s2;s9;s10s11;s11s12;s7;s7;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16174.inp" -scrdir="/scratch/" chk=000292003-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 000292003 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 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000252 0.000079 0.010784 0.003260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.980496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.8609904167 194 444 194 68 68 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 25 25 25 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 0 255.61459999999988 AuxInfo=1/0/N:15,16,14,12,13,11,9,10,7,8,5,6,3,4,2;1/E:(1,2)(11,12)(13,14);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1,15.3;/rA:25Cl0S3O1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;;;;s5s6;s7;s8s9;s2;s9;s10s11;s11s12;s7;s7;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435106 0.000000 3.279078 1.619918 0.000000 3.304945 1.618244 2.834665 0.000000 6.286071 5.333938 6.709768 4.988781 0.000000 6.806298 6.273360 7.497529 6.462320 2.284728 0.000000 7.027486 6.055525 6.704332 6.765214 4.239141 2.959048 0.000000 6.050337 5.219518 6.481427 5.273972 1.293221 1.296829 3.063513 0.000000 5.693575 4.688633 5.416106 5.445123 3.683951 2.936532 1.380230 2.572500 0.000000 5.166425 4.118654 5.203657 4.511311 2.377452 2.378637 2.500943 1.476733 1.447829 0.000000 3.317283 1.853182 2.827322 2.837137 4.153002 4.673333 4.206088 3.710241 2.835897 2.409401 0.000000 5.087114 4.112090 4.492325 5.229013 4.828550 4.270710 2.438146 3.826219 1.442625 2.452811 2.411696 0.000000 4.045598 2.805881 4.067675 3.114951 2.760147 3.530105 3.772667 2.430454 2.497559 1.411296 1.394787 2.831971 0.000000 3.931575 2.815200 3.130479 4.110566 5.034046 4.992088 3.720776 4.283142 2.484404 2.829110 1.413653 1.394494 2.464492 0.000000 8.072986 6.956009 7.723507 7.386553 3.960778 2.741751 1.474669 2.994732 2.515236 3.046533 5.151739 3.781102 4.406054 4.940149 0.000000 7.726644 6.917880 7.328959 7.849445 5.692812 4.185546 1.477312 4.477374 2.481126 3.831107 5.113499 2.867481 4.976748 4.261311 2.498073 0.000000 5.815374 4.954001 5.063616 6.186350 5.809468 4.996425 2.669625 4.734622 2.194521 3.450581 3.396191 1.091858 3.923343 2.140556 4.088843 2.497748 0.000000 4.111392 2.956917 4.424094 2.697725 2.409224 3.792584 4.658150 2.599299 3.481028 2.169289 2.185107 3.926280 1.094724 3.462784 5.066417 5.950384 5.017834 0.000000 3.904941 2.933206 2.703496 4.437172 6.099097 6.057006 4.602227 5.374097 3.477927 3.923197 2.183571 2.171272 3.448545 1.094246 5.887859 4.894702 2.476654 4.359810 0.000000 7.891729 6.557721 7.389241 6.782283 3.279406 2.741827 2.129312 2.589418 2.660403 2.747820 4.858571 3.963662 3.974875 4.901819 1.102546 3.389033 4.474498 4.489848 5.897550 0.000000 8.980042 7.751806 8.365451 8.227681 4.966488 3.810001 2.102515 4.075448 3.310884 4.034461 5.958222 4.367324 5.339218 5.595104 1.104172 2.562966 4.450870 6.038754 6.447803 1.784896 0.000000 8.389736 7.516705 8.427852 7.884038 3.917788 2.259328 2.147896 2.957789 3.120827 3.431708 5.721827 4.463082 4.832697 5.603880 1.104781 3.025986 4.803055 5.375273 6.588211 1.787356 1.806485 0.000000 7.249777 6.752443 7.136364 7.830942 6.048406 4.449262 2.135891 4.781182 2.690820 4.036115 5.016319 2.725215 5.042287 4.040370 3.375486 1.102427 2.216881 6.047724 4.558420 4.234405 3.611657 3.729562 0.000000 8.668911 7.930564 8.407928 8.788691 6.109749 4.361624 2.104506 4.905554 3.348593 4.552600 6.101408 3.934473 5.815933 5.327433 2.545783 1.101428 3.586032 6.717656 5.985643 3.602852 2.370397 2.793304 1.778493 0.000000 8.083647 7.054392 7.242221 8.037699 6.324605 5.082541 2.155622 5.189287 2.972713 4.371385 5.331613 3.027615 5.378785 4.347160 3.051494 1.108716 2.422917 6.393822 4.825908 3.784706 2.826570 3.806238 1.802203 1.791479 0.000000 C8H9ClN2O4S 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 0 255.61459999999988 AuxInfo=1/0/N:15,16,14,12,13,11,9,10,7,8,5,6,3,4,2;1/E:(1,2)(11,12)(13,14);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1,15.3;/rA:25Cl0S3O1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;;;;s5s6;s7;s8s9;s2;s9;s10s11;s11s12;s7;s7;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7176619 0.2333466 0.2041768 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= 7503 NPrTT= 37489 LenC2= 6520 LenP2D= 21037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.66D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1576.75608656360 -1576.79408310744 -0.037996543843 -1563.29667339191 13.497409715535 -1576.15843762682 -12.861764234912 -1573.20400941123 2.954428215593 -1577.30230090455 -4.098291493326 -1576.36851089362 0.933790010936 -1576.59799460108 -0.229483707468 -1577.36825713788 -0.770262536797 -1577.46556899876 -0.097311860875 -1577.47621953841 -0.010650539655 -1577.48394355742 -0.007724019010 -1577.48549267918 -0.001549121761 -1577.48562834243 -0.000135663248 -1577.48565434127 -0.000025998841 -1577.48572750623 -0.000073164962 -1577.48579857155 -0.000071065312 -1577.48582502560 -0.000026454049 -1577.48582752801 -0.000002502414 -1577.48589320998 -0.000065681973 -1577.48589330046 -0.000000090479 -1577.48589197247 0.000001327992 -1577.48589343064 -0.000001458167 -1577.48589351213 -0.000000081492 -1577.48589351743 -0.000000005306 -1577.48589351866 -0.000000001222 -1577.48589351878 -0.000000000121 -1577.48589351876 0.000000000015 -1577.48589351879 -0.000000000025 -1577.48589351879 -0.000000000005 -1577.48589352 30 1.571961676091e+03 -6.407599385164e+03 1.914290825138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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=182613061. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.10D-14 1.28D-09 XBig12= 2.14D+03 3.91D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.10D-14 1.28D-09 XBig12= 6.30D+02 8.00D+00. 75 vectors produced by pass 2 Test12= 1.10D-14 1.28D-09 XBig12= 5.22D+00 6.07D-01. 75 vectors produced by pass 3 Test12= 1.10D-14 1.28D-09 XBig12= 1.05D-02 1.89D-02. 65 vectors produced by pass 4 Test12= 1.10D-14 1.28D-09 XBig12= 2.67D-06 2.12D-04. 18 vectors produced by pass 5 Test12= 1.10D-14 1.28D-09 XBig12= 3.91D-10 2.04D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 1.28D-09 XBig12= 8.84D-14 5.22D-08. 2 vectors produced by pass 7 Test12= 1.10D-14 1.28D-09 XBig12= 2.83D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 388 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.852 -9.080 163.826 -2.292 -2.340 115.202 684.221 -40.059 464.852 15.842 -21.931 367.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1395.800S 2018-04-10T12:55:33.000+02:00 -100.68634 -88.32566 -18.81687 -18.81498 -18.81298 -18.81219 -14.22839 -14.09107 -10.02214 -10.00597 -9.99456 -9.97644 -9.97527 -9.97356 -9.96524 -9.96385 -9.16363 -7.91753 -6.98944 -6.97626 -6.97619 -5.93785 -5.93556 -5.93411 -1.12472 -1.01042 -0.96907 -0.93067 -0.92451 -0.84746 -0.78047 -0.75696 -0.72331 -0.70601 -0.69133 -0.67527 -0.62630 -0.59803 -0.55911 -0.53059 -0.50682 -0.50088 -0.48682 -0.47784 -0.46613 -0.45915 -0.45076 -0.44846 -0.44194 -0.42622 -0.41916 -0.40507 -0.40067 -0.38702 -0.38373 -0.37436 -0.31988 -0.29486 -0.29178 -0.28709 -0.28271 -0.28132 -0.27989 -0.27250 -0.26097 -0.25680 -0.25288 -0.23017 -0.18690 -0.15225 -0.10661 -0.08875 -0.06007 -0.02534 -0.01396 0.01787 0.04128 0.04722 0.05737 0.06315 0.07911 0.09678 0.10282 0.10625 0.10862 0.13008 0.13764 0.15046 0.15629 0.16853 0.17991 0.18886 0.20403 0.22345 0.23354 0.23863 0.25308 0.25885 0.27093 0.27630 0.28827 0.29523 0.30879 0.31761 0.32383 0.33127 0.34635 0.36008 0.37022 0.37437 0.37714 0.39408 0.39901 0.41171 0.43569 0.44604 0.45659 0.48205 0.49025 0.49572 0.50476 0.53322 0.55553 0.56308 0.57742 0.59242 0.59582 0.60285 0.61084 0.62399 0.63676 0.66301 0.66856 0.69781 0.70898 0.71848 0.73693 0.75116 0.75504 0.76488 0.77285 0.79157 0.79579 0.81321 0.82448 0.84773 0.85407 0.87814 0.89487 0.92997 0.94708 0.97203 1.01076 1.02738 1.04394 1.05174 1.06523 1.07144 1.10713 1.13485 1.19610 1.25487 1.26512 1.32080 1.33123 1.39363 1.43381 1.48786 1.57124 1.69971 5.01464 5.03711 5.05791 5.88362 5.88681 5.91589 7.27176 8.53615 22.21677 22.49030 22.50911 22.52112 22.53255 22.60267 22.66219 22.72142 31.31087 31.48737 41.36489 41.38768 41.44327 41.52466 191.50428 217.38733 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 Cl S O O O O N N C C C C C C C C H H H H H H H H H -0.214867 0.902824 -0.461383 -0.455184 -0.191123 -0.209823 -0.122130 0.005680 0.367652 0.262800 -0.145843 -0.295599 -0.324569 -0.221434 -0.654026 -0.663075 0.262672 0.331040 0.289321 0.254339 0.236073 0.289069 0.256182 0.257108 0.244294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O O O O N N C C C C C C C C -0.214867 0.902824 -0.461383 -0.455184 -0.191123 -0.209823 -0.122130 0.005680 0.367652 0.262800 -0.145843 -0.032927 0.006472 0.067887 0.125455 0.094510 0.00000 3.51930452e+00 -2.45024223e+00 -2.63297033e-01 2.84852365e+02 -9.07995289e+00 1.63825704e+02 -2.29223076e+00 -2.34046377e+00 1.15202396e+02 -7.0363 -3.6174 -0.0016 0.0014 0.0020 7.4969 26.3898 42.8837 67.2468 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 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 25.7885 42.8805 67.2434 89.5414 99.2097 108.7095 145.8149 176.3657 185.5686 197.0310 216.3647 235.9903 240.3484 247.8176 254.0438 311.8575 344.9257 368.1919 378.5258 399.6770 427.1952 451.8555 469.6305 543.2432 562.4818 609.1990 635.0235 683.9917 720.9307 739.6762 807.7366 811.5752 825.8406 928.2278 940.9296 959.9940 965.8619 1054.0885 1059.9071 1067.9437 1088.2354 1120.4535 1152.9699 1168.2016 1193.4192 1221.5613 1264.9187 1346.2715 1368.1319 1376.0725 1428.6450 1433.5602 1442.6055 1466.6741 1473.7198 1482.4611 1490.8429 1521.9662 1552.0034 1603.2807 2966.7234 2984.3388 3069.1027 3075.2000 3097.4369 3111.6381 3162.7463 3165.0809 3188.6576 12.4664 7.4909 6.3936 4.0189 9.1659 4.3297 4.8871 8.3592 1.4130 7.1219 5.0443 4.7619 8.1434 1.2864 4.8109 5.3949 5.1580 4.8530 6.5566 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