Gaussian 09 GINC-KIMIK2021 CBGUSER 000164867 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 275.6505999999998 0 1 AuxInfo=1/0/N:13,14,10,11,17,16,12,9,18,15,1,7,8,6,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s7;s10s12;s11s12;s5s6;s8s15;s6;s1s8s17;s5;s10;s11;s13;s14;s16;s7;s7;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6005.inp" -scrdir="/scratch/" chk=000164867.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000164867 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 35 32 16 16 14 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 0 0 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 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 R28 1 2 2 2 2 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 3 4 5 9 15 19 15 17 12 25 26 16 18 10 11 13 20 14 21 13 14 22 23 16 24 18 27 1.7102 1.4581 1.4579 1.7228 1.746 1.4382 1.0289 1.3417 1.3477 1.4103 1.0113 1.0113 1.3478 1.3479 1.3949 1.3948 1.3949 1.0863 1.3949 1.0863 1.3947 1.3949 1.0871 1.087 1.3708 1.0834 1.3775 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 15 15 12 12 25 16 2 2 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 5 5 6 8 8 15 6 6 18 1 1 8 2 2 2 2 2 2 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 9 5 9 9 15 19 19 17 25 26 26 18 10 11 11 13 20 20 14 21 21 13 14 14 12 22 22 12 23 23 6 16 16 15 24 24 18 27 27 8 17 17 118.8 108.0905 107.7352 109.5498 108.666 102.8136 118.0764 114.9785 114.0102 115.5662 120.0288 120.0378 119.9332 116.0652 120.0141 119.9881 119.9978 120.0012 121.2753 118.7219 120.0044 121.3077 118.688 120.0038 119.9904 120.0058 119.9984 119.3116 120.6899 119.9925 119.3042 120.7033 116.5765 120.4761 122.9474 121.4887 115.6957 122.8155 121.9669 115.5115 122.5217 115.8179 122.2165 121.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 4 4 9 9 3 3 4 4 5 5 2 2 19 19 17 17 15 15 25 25 26 26 18 18 16 16 2 2 11 11 2 2 10 10 9 9 20 20 9 9 21 21 7 7 14 14 7 7 13 13 5 5 6 6 6 6 27 27 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 15 15 15 15 15 15 17 17 12 12 12 12 16 16 18 18 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 15 19 15 19 15 19 10 11 10 11 10 11 6 16 6 16 5 16 18 27 13 14 13 14 15 24 1 17 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 8 24 8 24 1 8 1 8 165.799 26.5767 -63.3716 157.406 52.0368 -87.1856 -24.0256 155.9728 -153.9602 26.0381 89.9959 -90.0058 67.5035 -112.5108 -152.8962 27.0895 179.9846 -0.0007 0.0066 179.9663 -0.0893 179.9391 -179.9347 0.0937 0.021 179.9049 -179.994 -0.0151 179.9892 -0.4805 -0.0091 179.5211 -179.9864 0.0403 0.012 -179.9613 0.0076 179.8911 -179.5346 0.3489 -0.0132 -179.967 179.9608 0.007 -179.9805 0.1376 -0.0089 -179.8908 179.9833 -0.0636 0.0117 179.9648 -179.9985 0.1259 -0.0138 -179.8894 179.9789 0.0014 0.0222 -179.9554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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= 9045 NPrTT= 45553 LenC2= 7964 LenP2D= 25679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.31D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00925 0.01022 0.01340 0.01555 0.01555 0.01785 0.01980 0.02096 0.02152 0.02156 0.02157 0.02158 0.02162 0.02201 0.02323 0.02331 0.02392 0.02422 0.02445 0.02876 0.03760 0.08800 0.10628 0.11648 0.13363 0.14743 0.15667 0.15917 0.15994 0.16000 0.16001 0.16008 0.16022 0.16040 0.16940 0.20343 0.22003 0.22734 0.22920 0.23655 0.23820 0.24053 0.24724 0.24997 0.25045 0.25547 0.27737 0.27890 0.33736 0.35156 0.35173 0.35251 0.35363 0.35570 0.35689 0.41259 0.42336 0.42441 0.42949 0.44262 0.45508 0.45752 0.45758 0.46388 0.46488 0.46977 0.47292 0.50334 0.51590 0.53999 0.56002 0.57804 0.64911 0.90273 RFO step: Lambda=-1.12535660D-07. 1 2 0.00098935 0.00000067 0.00000230 0.00000224 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 R28 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.44152 3.07593 3.05945 3.58860 3.50318 2.61574 1.94256 2.59753 2.56625 2.62172 1.92041 1.92043 2.56034 2.54022 2.65964 2.65829 2.65331 2.06835 2.65193 2.06623 2.70238 2.70341 2.07076 2.07074 2.71209 2.06867 2.67231 2.06585 2.12135 1.72384 1.90603 1.91841 1.92544 1.84107 2.15079 1.88931 2.10352 2.05432 2.11154 2.11100 2.06063 2.05510 2.05432 2.07697 2.15118 2.06363 2.10076 2.11856 2.06223 2.09703 2.12389 2.10149 2.10108 2.08061 2.10333 2.08872 2.09112 2.10537 2.08795 2.08987 2.05672 2.12283 2.10274 2.11040 2.04435 2.12840 2.10618 2.05176 2.12525 2.06251 2.08326 2.13735 -2.90733 -0.31028 -0.66917 1.92788 1.40643 -2.27971 -0.25484 2.84743 -2.62910 0.47317 1.58317 -1.59775 -0.48299 2.70399 -3.01672 0.17026 -3.09203 0.00473 0.01398 -3.12628 -0.00014 -3.13689 3.13511 -0.00164 0.01807 -3.13207 3.13013 0.00093 3.10303 -0.01520 0.00257 -3.11566 -3.09979 0.04979 0.00016 -3.13344 -0.00034 -3.13593 3.11764 -0.01795 -0.00512 3.13846 3.12835 -0.01125 -3.14125 -0.00567 -0.00444 3.13114 -3.13912 0.00048 0.00725 -3.13633 3.07344 -0.05919 -0.02159 3.12897 3.13637 -0.01776 -0.00661 3.12244 0.00008 0.00007 -0.00015 0.00005 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00005 0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00024 0.00001 -0.00021 0.00018 0.00006 0.00004 0.00009 0.00008 -0.00004 -0.00012 0.00001 0.00002 -0.00008 0.00002 0.00004 0.00007 -0.00010 0.00002 -0.00008 0.00000 0.00009 0.00006 0.00002 0.00001 0.00014 0.00001 -0.00005 0.00000 0.00035 -0.00023 -0.00005 -0.00023 -0.00025 0.00046 0.00008 -0.00042 -0.00015 0.00003 0.00009 0.00009 -0.00018 -0.00001 0.00014 -0.00011 -0.00001 0.00001 -0.00017 0.00016 0.00000 -0.00019 0.00019 0.00000 0.00005 -0.00005 0.00003 0.00009 -0.00012 0.00002 0.00008 -0.00011 0.00007 0.00001 -0.00009 0.00004 0.00015 -0.00019 0.00001 0.00011 -0.00012 -0.00001 -0.00002 0.00003 -0.00095 -0.00179 -0.00079 -0.00163 -0.00094 -0.00179 0.00038 0.00066 0.00016 0.00044 0.00030 0.00058 0.00010 0.00046 0.00112 0.00147 0.00007 -0.00028 -0.00032 -0.00008 0.00011 0.00004 0.00009 0.00001 -0.00041 -0.00022 0.00019 -0.00020 -0.00001 0.00011 -0.00030 -0.00018 -0.00010 -0.00025 0.00020 0.00005 0.00020 0.00011 0.00008 -0.00001 0.00000 0.00003 0.00015 0.00018 -0.00009 0.00000 -0.00001 0.00008 -0.00002 -0.00004 -0.00009 -0.00012 0.00031 0.00010 0.00067 0.00046 0.00019 0.00058 -0.00006 0.00033 0.00011 0.00008 -0.00006 0.00039 -0.00005 -0.00003 0.00002 -0.00004 0.00001 0.00005 0.00000 0.00000 -0.00004 -0.00006 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00005 -0.00006 0.00001 0.00010 0.00002 -0.00001 -0.00001 -0.00010 -0.00013 -0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00008 0.00004 -0.00005 -0.00002 0.00007 -0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00022 -0.00070 -0.00027 -0.00075 -0.00020 -0.00068 0.00031 0.00023 0.00036 0.00029 0.00024 0.00016 -0.00010 0.00005 0.00042 0.00056 0.00000 -0.00014 0.00033 0.00007 -0.00011 0.00007 -0.00014 0.00003 0.00016 -0.00046 -0.00071 0.00004 0.00005 -0.00021 0.00014 -0.00013 0.00008 0.00014 0.00000 0.00005 -0.00014 -0.00007 0.00013 0.00020 -0.00013 -0.00004 -0.00019 -0.00009 0.00019 0.00012 0.00002 -0.00006 -0.00005 -0.00014 0.00013 0.00003 -0.00026 0.00039 -0.00011 0.00054 0.00046 -0.00029 0.00073 -0.00002 0.00035 0.00009 -0.00028 0.00057 0.00002 0.00000 0.00011 0.00004 -0.00003 -0.00008 0.00001 0.00001 -0.00011 -0.00003 0.00001 0.00006 -0.00008 0.00000 -0.00006 -0.00001 0.00006 0.00004 0.00000 0.00000 0.00015 0.00001 -0.00008 -0.00001 0.00030 -0.00029 -0.00005 -0.00013 -0.00023 0.00045 0.00008 -0.00050 -0.00026 0.00001 0.00008 0.00008 -0.00016 0.00002 0.00011 -0.00014 0.00003 -0.00001 -0.00016 0.00017 -0.00003 -0.00016 0.00019 -0.00002 0.00003 -0.00001 0.00000 0.00011 -0.00011 0.00001 0.00010 -0.00011 0.00011 -0.00007 -0.00006 0.00000 0.00013 -0.00013 0.00001 0.00007 -0.00008 -0.00001 -0.00003 0.00004 -0.00117 -0.00250 -0.00106 -0.00238 -0.00114 -0.00247 0.00069 0.00089 0.00053 0.00073 0.00054 0.00074 0.00001 0.00051 0.00153 0.00204 0.00008 -0.00042 0.00002 -0.00001 0.00001 0.00010 -0.00005 0.00004 -0.00025 -0.00068 -0.00051 -0.00016 0.00004 -0.00010 -0.00017 -0.00031 -0.00002 -0.00011 0.00020 0.00011 0.00006 0.00004 0.00020 0.00018 -0.00013 -0.00001 -0.00004 0.00008 0.00010 0.00012 0.00000 0.00002 -0.00006 -0.00018 0.00003 -0.00009 0.00005 0.00049 0.00056 0.00100 0.00065 0.00029 0.00067 0.00031 3.44187 3.07602 3.05917 3.58917 3.50320 2.61574 1.94267 2.59758 2.56622 2.62164 1.92042 1.92044 2.56023 2.54019 2.65966 2.65835 2.65324 2.06835 2.65187 2.06622 2.70243 2.70345 2.07077 2.07074 2.71224 2.06868 2.67223 2.06584 2.12165 1.72355 1.90599 1.91828 1.92520 1.84152 2.15087 1.88880 2.10326 2.05433 2.11161 2.11108 2.06047 2.05512 2.05444 2.07683 2.15121 2.06362 2.10060 2.11873 2.06220 2.09687 2.12408 2.10147 2.10110 2.08060 2.10334 2.08883 2.09100 2.10538 2.08804 2.08976 2.05683 2.12276 2.10268 2.11040 2.04448 2.12827 2.10619 2.05183 2.12517 2.06250 2.08323 2.13738 -2.90850 -0.31278 -0.67023 1.92549 1.40528 -2.28218 -0.25415 2.84832 -2.62858 0.47390 1.58370 -1.59701 -0.48298 2.70450 -3.01518 0.17230 -3.09195 0.00431 0.01399 -3.12628 -0.00013 -3.13679 3.13506 -0.00160 0.01782 -3.13274 3.12962 0.00077 3.10308 -0.01530 0.00240 -3.11597 -3.09981 0.04968 0.00036 -3.13333 -0.00028 -3.13589 3.11784 -0.01777 -0.00525 3.13845 3.12832 -0.01117 -3.14116 -0.00555 -0.00444 3.13116 -3.13918 0.00030 0.00729 -3.13642 3.07349 -0.05869 -0.02103 3.12997 3.13702 -0.01747 -0.00595 3.12275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000021 0.004663 0.000989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.108100e-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 R28 1 2 2 2 2 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 3 4 5 9 15 19 15 17 12 25 26 16 18 10 11 13 20 14 21 13 14 22 23 16 24 18 27 1.8212 1.6277 1.619 1.899 1.8538 1.3842 1.028 1.3746 1.358 1.3874 1.0162 1.0162 1.3549 1.3442 1.4074 1.4067 1.4041 1.0945 1.4033 1.0934 1.43 1.4306 1.0958 1.0958 1.4352 1.0947 1.4141 1.0932 -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 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 3 3 3 4 4 5 2 2 15 15 12 12 25 16 2 2 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 5 5 6 8 8 15 6 6 18 1 1 8 2 2 2 2 2 2 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 9 5 9 9 15 19 19 17 25 26 26 18 10 11 11 13 20 20 14 21 21 13 14 14 12 22 22 12 23 23 6 16 16 15 24 24 18 27 27 8 17 17 121.5445 98.769 109.2076 109.9166 110.3193 105.4855 123.2313 108.2492 120.523 117.7039 120.9823 120.9514 118.0654 117.7487 117.704 119.0014 123.2536 118.2371 120.3645 121.3845 118.1573 120.1511 121.69 120.4065 120.3829 119.2101 120.512 119.6749 119.8122 120.6288 119.6305 119.7406 117.8413 121.6291 120.478 120.9171 117.1326 121.9484 120.6753 117.557 121.7677 118.1733 119.362 122.4609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 4 4 9 9 3 3 4 4 5 5 2 2 19 19 17 17 15 15 25 25 26 26 18 18 16 16 2 2 11 11 2 2 10 10 9 9 20 20 9 9 21 21 7 7 14 14 7 7 13 13 5 5 6 6 6 6 27 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 15 15 15 15 15 15 17 17 12 12 12 12 16 16 18 18 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 15 19 15 19 15 19 10 11 10 11 10 11 6 16 6 16 5 16 18 27 13 14 13 14 15 24 1 17 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 8 24 8 24 1 8 1 -166.5776 -17.7776 -38.3408 110.4592 80.5824 -130.6175 -14.6011 163.1458 -150.6365 27.1104 90.7088 -91.5443 -27.673 154.9272 -172.8451 9.7551 -177.1603 0.2707 0.801 -179.1226 -0.0079 -179.7307 179.6287 -0.0942 1.0356 -179.4541 179.3433 0.0535 177.7907 -0.8708 0.1472 -178.5143 -177.6051 2.8527 0.0094 -179.5328 -0.0196 -179.6758 178.6276 -1.0286 -0.2932 179.8208 179.2415 -0.6445 -179.9805 -0.3249 -0.2545 179.4012 -179.8582 0.0277 0.4156 -179.6985 176.0952 -3.3911 -1.2368 179.2768 179.7008 -1.0176 -0.3789 -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|-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 0 275.6505999999998 AuxInfo=1/0/N:13,14,10,11,17,16,12,9,18,15,1,7,8,6,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s7;s10s12;s11s12;s5s6;s8s15;s6;s1s8s17;s5;s10;s11;s13;s14;s16;s7;s7;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.791389 0.000000 8.124703 1.458101 0.000000 6.812366 1.457853 2.509884 0.000000 5.804446 1.722797 2.579562 2.602738 0.000000 3.965565 3.236213 4.563893 3.100974 2.365415 0.000000 7.512205 5.946062 6.539504 6.559436 6.547565 6.899186 0.000000 2.597925 4.856522 6.003091 5.348606 3.683733 2.804617 6.192442 0.000000 6.466573 1.746023 2.593395 2.608308 2.711248 3.747188 4.200039 4.537102 0.000000 7.275919 2.725962 2.943390 3.851550 3.502290 4.910749 3.705030 5.131356 1.394892 0.000000 5.794746 2.725508 3.845714 2.972419 3.501970 3.625451 3.705056 4.332312 1.394767 2.415888 0.000000 6.898433 4.535723 5.170008 5.189329 5.196906 5.691673 1.410339 5.333433 2.789700 2.415856 2.415992 0.000000 7.471649 4.024125 4.320410 4.989769 4.700581 5.770011 2.429293 5.501072 2.416057 1.394915 2.789710 1.394699 0.000000 6.038674 4.023818 4.979162 4.347224 4.700364 4.724550 2.429337 4.764469 2.415987 2.789714 1.394913 1.394939 2.415968 0.000000 4.366320 2.714520 3.883003 3.205085 1.438177 1.341725 6.324900 2.371853 3.101241 4.012077 3.355851 5.085759 4.921509 4.402995 0.000000 3.843427 3.708110 4.738256 4.421549 2.438701 2.383272 5.955553 1.347775 3.576683 4.138985 3.743770 4.890569 4.763890 4.424882 1.370813 0.000000 2.708130 4.465410 5.834903 4.278388 3.584442 1.347726 7.078892 2.383329 4.633147 5.739981 4.186817 6.046193 6.363429 5.007507 2.275375 2.669686 0.000000 1.710156 5.136212 6.443305 5.256679 4.094549 2.383206 6.750313 1.347884 4.967948 5.834040 4.504711 5.883617 6.245396 5.026072 2.656373 2.286861 1.377509 0.000000 6.287973 2.350271 2.700201 3.481362 1.028918 3.220041 6.785559 3.940336 3.176031 3.581073 4.162094 5.480310 4.774781 5.224737 2.081168 2.610582 4.325504 4.609071 0.000000 7.976509 2.891726 2.592855 4.201525 3.573807 5.401978 4.567923 5.655594 2.167759 1.086328 3.408737 3.391497 2.140633 3.875828 4.374218 4.520395 6.353356 6.460898 3.390321 0.000000 5.391444 2.891569 4.204377 2.630040 3.577151 3.097148 4.567607 4.303673 2.167971 3.408963 1.086313 3.391431 3.875818 2.140251 3.244096 3.861730 3.582341 4.149570 4.424477 4.321467 0.000000 8.289644 4.873588 4.928965 5.942007 5.482180 6.730886 2.670209 6.239134 3.396527 2.147629 3.876749 2.162093 1.087097 3.405732 5.781240 5.499159 7.322851 7.105788 5.389338 2.449169 4.962900 0.000000 5.846161 4.872974 5.935062 4.959535 5.482063 5.072229 2.670374 5.043883 3.396296 3.876657 2.147468 2.162372 3.405694 1.087001 4.979802 4.968748 5.110119 5.096329 6.089203 4.962812 2.448419 4.311814 0.000000 4.660976 3.932446 4.692843 4.929358 2.707418 3.372039 5.793106 2.063125 3.666375 3.857072 4.088935 4.782026 4.426150 4.629653 2.159298 1.083395 3.752891 3.254264 2.484413 4.066968 4.459771 4.986669 5.306940 0.000000 8.267349 6.511436 6.930964 7.260563 7.092059 7.665705 1.011331 6.809341 4.786977 4.022521 4.517890 2.106991 2.634902 3.342682 6.968654 6.517049 7.892570 7.496989 7.203541 4.709533 5.453766 2.443892 3.677509 6.201452 0.000000 7.369963 6.511290 7.244195 6.954670 7.091931 7.128147 1.011307 6.394202 4.786937 4.517844 4.022536 2.107063 3.342613 2.634925 6.712482 6.341416 7.149634 6.800219 7.426418 5.454004 4.709107 3.677325 2.444103 6.308176 1.751067 0.000000 2.920916 5.131054 6.524552 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191.70479 217.76132 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72928 -88.33422 -18.75343 -18.75108 -14.04687 -14.04123 -14.04105 -14.03090 -10.01286 -10.00850 -9.97754 -9.97476 -9.97349 -9.93882 -9.93635 -9.93459 -9.92588 -9.92473 -9.21049 -7.93462 -7.03594 -7.02261 -7.02134 -5.95425 -5.95224 -5.94987 -1.08844 -0.96447 -0.96176 -0.89943 -0.86686 -0.86240 -0.82780 -0.80751 -0.73399 -0.71626 -0.71124 -0.65348 -0.63921 -0.61185 -0.59327 -0.56926 -0.53376 -0.52745 -0.50724 -0.50123 -0.49701 -0.47604 -0.45375 -0.44000 -0.43091 -0.43014 -0.42379 -0.40468 -0.39868 -0.38966 -0.37824 -0.37634 -0.35659 -0.33549 -0.31936 -0.31453 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97465 1.00944 1.09595 0.91125 1.79494 1.79075 1.80299 0.22760 0.22771 0.22677 0.82793 0.77741 0.93253 0.77560 0.68489 0.92552 0.74091 1.22757 0.97515 1.00610 1.14879 0.40997 1.79822 1.80083 1.79978 0.20845 0.20787 0.20758 0.72997 0.76156 0.74905 0.39638 0.41493 0.29066 1.13255 0.85903 0.95891 1.01848 1.09350 1.13180 1.17742 0.37173 0.38356 0.42757 1.13258 0.85899 0.96336 1.01877 1.20712 1.22818 0.95839 0.41999 0.44818 0.26889 1.15930 0.83087 0.82098 0.85006 0.99086 1.11637 0.97414 0.27665 0.38956 0.22721 1.15979 0.83018 0.89796 0.75822 0.85920 1.05209 1.01189 0.05931 0.17521 0.10839 1.15903 0.83141 0.81114 0.76112 1.10533 0.97622 1.07023 0.40120 0.23727 0.34228 1.15976 0.83028 0.89365 0.72844 0.86999 1.05691 1.00037 0.07856 0.18977 0.09792 1.17417 0.81392 0.73872 0.53471 0.89809 0.86329 0.92911 0.17611 -0.03728 0.11193 1.17436 0.81402 0.75391 0.53384 0.82418 0.92474 0.87608 0.11146 0.05561 0.17210 1.17437 0.81400 0.75593 0.52098 0.84957 0.89966 0.87654 0.20075 -0.06927 0.17210 1.17444 0.81405 0.77489 0.28960 0.83752 0.83592 0.89563 0.00433 -0.06133 -0.10690 1.17427 0.81412 0.74636 0.52635 0.87125 0.90218 0.88501 0.22727 0.10066 0.14769 1.17427 0.81411 0.74575 0.53308 0.85616 0.91960 0.88330 0.14454 0.17677 0.15464 1.17430 0.81417 0.77312 0.27525 0.83134 0.86617 0.89576 0.04719 0.02031 0.04665 1.17433 0.81413 0.77337 0.44419 0.84061 0.85283 0.93908 0.18873 0.17621 0.19616 1.17434 0.81418 0.77365 0.42018 0.83914 0.84947 0.93545 0.17532 0.12799 0.18895 1.17429 0.81418 0.77245 0.47568 0.84445 0.87059 0.90097 0.08081 0.10374 0.12642 0.48408 0.18441 0.51397 0.20939 0.51334 0.20152 0.51733 0.24422 0.51727 0.24327 0.51807 0.21848 0.49637 0.19158 0.49617 0.19040 0.51536 0.20973 -2.2203 7.1824 -2.4147 7.8961 -111.2783 -128.8782 -113.2372 -21.6135 7.0505 12.6551 6.5196 -11.0803 4.5607 -21.6135 7.0505 12.6551 -94.5894 112.2220 -22.7514 -61.7841 47.0038 -9.1711 -23.9309 6.2303 -2.2983 15.5603 -4065.8269 -2470.6771 -576.4724 -444.4913 119.4345 -503.3072 51.4365 -14.6252 33.8685 -1026.3226 -767.8013 -519.4757 -27.0846 -26.3248 -103.8870 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 0 275.6505999999998 AuxInfo=1/0/N:13,14,10,11,17,16,12,9,18,15,1,7,8,6,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s7;s10s12;s11s12;s5s6;s8s15;s6;s1s8s17;s5;s10;s11;s13;s14;s16;s7;s7;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.157424 0.000000 8.484493 1.627713 0.000000 6.947464 1.618990 2.833355 0.000000 5.922302 1.899006 2.682933 2.884787 0.000000 4.073144 3.160110 4.610198 3.247217 2.362742 0.000000 9.727482 6.036337 6.729662 6.765001 6.832818 6.577228 0.000000 2.726770 5.299487 6.321938 5.442746 3.692864 2.828690 9.057661 0.000000 7.496188 1.853805 2.841035 2.853442 2.987082 3.490722 4.183374 6.035785 0.000000 8.560732 2.800604 3.077673 4.072128 3.748250 4.648854 3.726153 6.967639 1.407423 0.000000 7.055728 2.818520 4.114506 3.176643 3.774000 3.327415 3.726630 6.106204 1.406705 2.476069 0.000000 8.832165 4.649094 5.391125 5.423252 5.503063 5.392468 1.387353 7.939719 2.796022 2.460751 2.462024 0.000000 9.171477 4.109404 4.465606 5.212341 4.969028 5.476570 2.445004 7.861637 2.412913 1.404072 2.843728 1.430036 0.000000 7.792164 4.120133 5.230398 4.547758 4.988350 4.415118 2.445193 7.113273 2.410664 2.841327 1.403340 1.430583 2.467450 0.000000 4.539422 2.898834 3.999378 3.345312 1.384190 1.374556 7.215336 2.427662 3.713983 4.670864 4.047662 5.957563 5.711313 5.216247 0.000000 3.987658 4.198737 5.056731 4.567343 2.461560 2.439322 8.475791 1.354873 5.114343 5.965749 5.450941 7.267137 6.991407 6.560010 1.435174 0.000000 2.800347 4.498979 5.952179 4.367321 3.594185 1.357999 7.321759 2.418100 4.729145 5.875230 4.310905 6.274778 6.553454 5.203669 2.338628 2.734048 0.000000 1.821172 5.401227 6.679289 5.343474 4.101569 2.409014 8.536207 1.344227 5.862305 6.914847 5.622877 7.498312 7.660232 6.523250 2.718532 2.310532 1.414123 0.000000 6.513050 2.426010 2.578022 3.463411 1.027959 3.300105 7.573881 4.031766 3.713684 4.241440 4.679385 6.247608 5.530467 5.871829 2.101905 2.685944 4.433006 4.709897 0.000000 9.073229 2.907368 2.590259 4.361225 3.749850 5.158544 4.624828 7.207646 2.176284 1.094522 3.458464 3.461692 2.184044 3.935316 4.891170 6.075386 6.447486 7.350746 3.976897 0.000000 6.381652 2.934251 4.449463 2.767129 3.776473 2.819957 4.626628 5.645492 2.172432 3.456116 1.093402 3.463652 3.936679 2.185639 3.768371 5.131371 3.660001 5.031816 4.745451 4.344143 0.000000 10.086593 4.967157 5.044388 6.170671 5.751914 6.453124 2.688268 8.697913 3.410259 2.166941 3.939508 2.191782 1.095800 3.461529 6.576361 7.788424 7.530026 8.572817 6.189603 2.516702 5.032461 0.000000 7.763484 4.983838 6.212113 5.158626 5.780878 4.799942 2.687091 7.468684 3.408002 3.937103 2.165795 2.191489 3.460958 1.095787 5.801383 7.091278 5.346235 6.701561 6.722860 5.031064 2.519611 4.368659 0.000000 4.820750 4.569383 5.093781 5.082981 2.752382 3.437964 9.141665 2.094478 5.657830 6.356055 6.204170 7.911504 7.461023 7.333304 2.218279 1.094693 3.828646 3.291272 2.548987 6.279620 5.983200 8.166439 7.957511 0.000000 10.532434 6.614771 7.109540 7.481895 7.387265 7.354135 1.016238 9.743779 4.786972 4.054773 4.556123 2.099767 2.659040 3.372045 7.873296 9.102346 8.145631 9.306598 8.041695 4.786548 5.522532 2.468312 3.700906 9.691398 0.000000 9.716642 6.618847 7.468113 7.168401 7.396219 6.831284 1.016246 9.328968 4.785556 4.554755 4.053693 2.099463 3.371558 2.658416 7.626705 8.872702 7.425904 8.673322 8.210601 5.520365 4.787559 3.702012 2.466147 9.622356 1.742776 0.000000 2.956745 5.053474 6.606344 4.749529 4.460969 2.100681 7.124755 3.407124 5.015941 6.201103 4.293533 6.196702 6.707026 5.004332 3.323090 3.827112 1.093200 2.196045 5.372303 6.913983 3.532958 7.718069 4.923595 4.921624 8.014721 7.081881 0.000000 0.5200313 0.1806095 0.1472324 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= 206 206 206 206 206 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 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= 9045 NPrTT= 45553 LenC2= 7690 LenP2D= 24385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.24D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1612.11563516249 -1612.00434459052 0.111290571966 -1612.45963250770 -0.455287917184 -1612.55142303164 -0.091790523933 -1612.64103780608 -0.089614774441 -1612.65616462350 -0.015126817420 -1612.65778582189 -0.001621198393 -1612.65831633313 -0.000530511240 -1612.65836306349 -0.000046730355 -1612.65836483461 -0.000001771121 -1612.65844295650 -0.000078121897 -1612.65844252552 0.000000430985 -1612.65844339459 -0.000000869067 -1612.65844364786 -0.000000253279 -1612.65844368294 -0.000000035076 -1612.65844368496 -0.000000002018 -1612.65844368510 -0.000000000146 -1612.65844368521 -0.000000000103 -1612.65844368516 0.000000000050 -1612.65844369 19 1.609017555391e+03 -6.949115576671e+03 2.152476697906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.73535394e-01 2.82579226e+00 -9.50030561e-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 26 27 17 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.030620635 0.034602708 0.013513372 0.019942165 0.079029073 -0.029569238 -0.095946750 -0.106868756 -0.086879255 0.051498249 -0.030569458 0.148864821 0.048489476 0.018300185 -0.034436277 0.005732600 -0.002931644 0.011966913 0.008417661 -0.018350821 0.000174204 0.001360191 0.004690792 -0.006271450 -0.014312457 0.036723374 -0.000018562 -0.006232611 -0.000024893 -0.010855094 0.006127141 0.007106262 0.009147053 -0.019349602 0.042588654 -0.000126746 -0.004593152 -0.013584807 -0.013320941 0.012659423 -0.004603150 0.013124035 -0.024765455 -0.053610425 0.005566508 0.003236096 0.028449171 -0.026422854 0.003521162 -0.017894782 0.027679079 -0.017543147 -0.001812638 -0.027099176 -0.003734474 -0.003787205 0.002978708 -0.001188599 -0.006825421 -0.001915938 0.003119082 -0.005032728 0.004346177 -0.004065622 0.001933072 -0.003487697 0.000869051 0.004285159 0.003630028 -0.005594975 -0.000709458 -0.006340042 -0.002826213 0.002975000 -0.001649689 -0.000513844 0.004063061 0.001635447 0.005073968 0.001859676 0.005766616 0.148864821 0.031554979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1612.74491367494 -1612.74498954372 -0.000075868782 -1612.74497397834 0.000015565385 -1612.74499104656 -0.000017068222 -1612.74499151331 -0.000000466749 -1612.74499159211 -0.000000078796 -1612.74499159700 -0.000000004891 -1612.74499159807 -0.000000001076 -1612.74499159825 -0.000000000175 -1612.74499159823 0.000000000024 -1612.74499159825 -0.000000000028 -1612.74499160 11 1.606971618936e+03 -6.765031858967e+03 2.062345704698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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0.69283 0.45838 0.46021 0.31340 1.13286 0.85889 0.97982 1.01326 1.11458 1.08374 1.06563 0.44375 0.42055 0.42818 1.13288 0.85886 0.98387 1.01690 1.15726 1.20806 0.89068 0.45146 0.47341 0.31437 1.15943 0.83082 0.82739 0.86012 0.96824 1.08296 0.96880 0.25102 0.36803 0.31576 1.15974 0.83031 0.88810 0.75341 1.09121 0.87461 0.96081 0.21618 0.12548 0.13874 1.15903 0.83141 0.81218 0.75900 1.06268 1.02202 1.07144 0.33737 0.28292 0.34728 1.15974 0.83035 0.89064 0.72722 1.09859 0.87211 0.95969 0.18412 0.08240 0.10155 1.17437 0.81397 0.74607 0.57091 0.86736 0.80516 0.92570 0.11159 0.00656 0.06805 1.17440 0.81406 0.75669 0.54012 0.84188 0.89699 0.87157 0.05824 0.09595 0.17373 1.17441 0.81403 0.76072 0.52635 0.88605 0.86202 0.85965 0.14242 -0.01647 0.13837 1.17447 0.81412 0.77399 0.30584 0.84411 0.82364 0.87959 -0.02946 -0.01862 -0.08548 1.17431 0.81417 0.74563 0.53967 0.88754 0.87636 0.87027 0.21320 0.12415 0.14371 1.17431 0.81416 0.74532 0.54536 0.86149 0.89538 0.87846 0.12010 0.19935 0.17250 1.17439 0.81431 0.78110 0.23573 0.87512 0.82295 0.85994 -0.00807 0.06094 0.03895 1.17436 0.81426 0.76719 0.47020 0.84456 0.85427 0.90340 0.16209 0.19521 0.20488 1.17442 0.81422 0.77529 0.43807 0.85258 0.83503 0.89860 0.08980 0.18747 0.18596 1.17439 0.81427 0.75989 0.53008 0.83074 0.84432 0.87480 0.08466 0.10477 0.12260 0.48226 0.17648 0.50697 0.20861 0.50561 0.21009 0.51315 0.25344 0.51332 0.25372 0.51284 0.23862 0.49351 0.18929 0.49345 0.18876 0.51150 0.22823 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 Cl S O O N N N N C C C C C C C C C C H H H H H H H H H -0.029314 0.977344 -0.541259 -0.487733 -0.632562 -0.038590 -0.685326 0.093578 -0.089737 -0.223618 -0.147527 0.517795 -0.389013 -0.406423 0.344639 -0.390414 -0.251450 -0.140532 0.341257 0.284424 0.284295 0.233407 0.232956 0.248541 0.317204 0.317787 0.260270 0.00000 -2.15165135e+00 2.44257965e+00 -2.79881535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4690 6.2084 -0.7114 8.3042 -118.3716 -115.9780 -113.8268 -26.3916 1.1321 12.8824 -2.3128 0.0808 2.2320 -26.3916 1.1321 12.8824 -343.0712 98.5945 11.8513 -78.0591 76.6910 13.9065 -41.9140 12.2738 17.1127 5.4591 -6836.7403 -1858.3265 -660.6313 -373.8954 378.6345 -254.2066 -123.1782 155.1158 -152.2989 -1159.3405 -1210.9767 -393.9710 -38.3529 -45.6995 -30.4232 0 -1612.7449916 4.86E-9 3.706E-5 -1.7195036,0.060074,1.6594296,-19.6215313,0.8416551,9.5777858 C01 [X(C10H9Cl1N4O2S1)] -2.1516513 2.4425797 -0.2798815 @ 0.000066528 0.000030704 0.000025119 0.000066272 -0.000021542 0.000196575 -0.000031915 -0.000029566 -0.000062539 -0.000058421 0.000051850 -0.000122468 -0.000004117 0.000037697 -0.000039819 0.000016881 0.000007113 -0.000008472 0.000012492 -0.000025455 -0.000001466 -0.000030418 -0.000003728 0.000010989 -0.000030257 -0.000010937 0.000001901 -0.000026628 0.000018417 0.000013447 0.000017228 0.000029338 0.000023679 0.000001126 0.000021457 0.000005907 0.000009088 -0.000026157 -0.000010681 0.000009059 -0.000023733 0.000002393 -0.000010313 -0.000013285 0.000043772 0.000065225 0.000007232 -0.000016139 0.000014633 0.000002086 -0.000015794 -0.000094385 -0.000033880 -0.000037875 0.000024525 -0.000048733 0.000008353 0.000014004 -0.000003358 0.000002584 -0.000001744 -0.000011443 -0.000011311 -0.000002966 0.000007919 0.000009386 -0.000004459 0.000006375 -0.000003414 -0.000016409 0.000015011 -0.000014916 -0.000004241 0.000007750 0.000007262 -0.000006520 0.000006773 0.000001607 0.000005733 0.000002094 -0.000008080 275.6505999999998 AuxInfo=1/0/N:13,14,10,11,17,16,12,9,18,15,1,7,8,6,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s7;s10s12;s11s12;s5s6;s8s15;s6;s1s8s17;s5;s10;s11;s13;s14;s16;s7;s7;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000164867 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H9ClN4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.6505999999998 0 1 AuxInfo=1/0/N:13,14,10,11,17,16,12,9,18,15,1,7,8,6,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s7;s10s12;s11s12;s5s6;s8s15;s6;s1s8s17;s5;s10;s11;s13;s14;s16;s7;s7;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6789.inp" -scrdir="/scratch/" chk=000164867-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 000164867 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 35 32 16 16 14 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 0 0 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 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| 0.000159 0.000051 0.090628 0.029336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.326376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1482.9695295695 214 492 214 73 73 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 0 275.6505999999998 AuxInfo=1/0/N:13,14,10,11,17,16,12,9,18,15,1,7,8,6,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s7;s10s12;s11s12;s5s6;s8s15;s6;s1s8s17;s5;s10;s11;s13;s14;s16;s7;s7;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.157425 0.000000 8.484494 1.627713 0.000000 6.947465 1.618990 2.833355 0.000000 5.922303 1.899006 2.682933 2.884787 0.000000 4.073144 3.160110 4.610197 3.247216 2.362742 0.000000 9.727482 6.036337 6.729661 6.765001 6.832817 6.577227 0.000000 2.726771 5.299488 6.321938 5.442746 3.692865 2.828690 9.057660 0.000000 7.496188 1.853805 2.841035 2.853442 2.987082 3.490721 4.183374 6.035784 0.000000 8.560732 2.800604 3.077673 4.072128 3.748250 4.648853 3.726152 6.967639 1.407423 0.000000 7.055728 2.818519 4.114506 3.176643 3.774000 3.327415 3.726630 6.106204 1.406705 2.476069 0.000000 8.832165 4.649093 5.391125 5.423252 5.503062 5.392468 1.387352 7.939719 2.796022 2.460750 2.462025 0.000000 9.171477 4.109404 4.465605 5.212341 4.969027 5.476569 2.445004 7.861636 2.412913 1.404072 2.843728 1.430037 0.000000 7.792165 4.120133 5.230398 4.547758 4.988350 4.415118 2.445192 7.113273 2.410664 2.841327 1.403340 1.430583 2.467451 0.000000 4.539422 2.898834 3.999378 3.345311 1.384190 1.374556 7.215336 2.427661 3.713982 4.670864 4.047662 5.957564 5.711313 5.216248 0.000000 3.987658 4.198738 5.056731 4.567343 2.461561 2.439322 8.475791 1.354873 5.114343 5.965749 5.450942 7.267138 6.991406 6.560011 1.435174 0.000000 2.800347 4.498979 5.952179 4.367321 3.594185 1.357999 7.321759 2.418100 4.729145 5.875229 4.310905 6.274778 6.553453 5.203669 2.338628 2.734048 0.000000 1.821172 5.401227 6.679289 5.343474 4.101570 2.409015 8.536207 1.344226 5.862305 6.914847 5.622877 7.498313 7.660233 6.523251 2.718532 2.310532 1.414124 0.000000 6.513050 2.426011 2.578022 3.463411 1.027959 3.300105 7.573881 4.031766 3.713684 4.241441 4.679385 6.247608 5.530467 5.871830 2.101905 2.685944 4.433006 4.709896 0.000000 9.073229 2.907368 2.590259 4.361225 3.749850 5.158544 4.624827 7.207646 2.176284 1.094522 3.458464 3.461692 2.184044 3.935316 4.891169 6.075386 6.447486 7.350746 3.976897 0.000000 6.381653 2.934251 4.449463 2.767129 3.776473 2.819958 4.626628 5.645492 2.172432 3.456116 1.093402 3.463652 3.936679 2.185639 3.768371 5.131372 3.660001 5.031817 4.745451 4.344142 0.000000 10.086594 4.967157 5.044388 6.170672 5.751914 6.453123 2.688268 8.697913 3.410259 2.166941 3.939509 2.191782 1.095800 3.461529 6.576362 7.788424 7.530026 8.572817 6.189603 2.516702 5.032461 0.000000 7.763485 4.983838 6.212113 5.158626 5.780878 4.799942 2.687091 7.468684 3.408001 3.937103 2.165795 2.191489 3.460958 1.095787 5.801383 7.091278 5.346235 6.701562 6.722860 5.031064 2.519611 4.368659 0.000000 4.820750 4.569383 5.093781 5.082981 2.752382 3.437964 9.141664 2.094478 5.657830 6.356055 6.204170 7.911504 7.461023 7.333304 2.218279 1.094693 3.828646 3.291272 2.548987 6.279620 5.983200 8.166440 7.957511 0.000000 10.532434 6.614770 7.109540 7.481895 7.387264 7.354134 1.016238 9.743779 4.786972 4.054773 4.556123 2.099767 2.659040 3.372044 7.873296 9.102346 8.145630 9.306598 8.041695 4.786548 5.522531 2.468312 3.700905 9.691398 0.000000 9.716643 6.618847 7.468113 7.168401 7.396219 6.831284 1.016246 9.328969 4.785556 4.554756 4.053694 2.099464 3.371559 2.658416 7.626706 8.872703 7.425904 8.673323 8.210602 5.520365 4.787559 3.702013 2.466147 9.622357 1.742776 0.000000 2.956746 5.053474 6.606344 4.749529 4.460969 2.100681 7.124755 3.407124 5.015941 6.201103 4.293533 6.196702 6.707026 5.004332 3.323090 3.827112 1.093201 2.196046 5.372304 6.913982 3.532959 7.718069 4.923595 4.921624 8.014721 7.081881 0.000000 C10H9ClN4O2S 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 0 275.6505999999998 AuxInfo=1/0/N:13,14,10,11,17,16,12,9,18,15,1,7,8,6,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s7;s10s12;s11s12;s5s6;s8s15;s6;s1s8s17;s5;s10;s11;s13;s14;s16;s7;s7;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5200313 0.1806095 0.1472324 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= 9045 NPrTT= 45553 LenC2= 7690 LenP2D= 24385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.24D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1612.16757002494 -1611.73503421873 0.432535806211 -1612.26954234702 -0.534508128285 -1612.46122871846 -0.191686371442 -1612.64331768880 -0.182088970344 -1612.70844407096 -0.065126382159 -1612.73595126919 -0.027507198228 -1612.74450050301 -0.008549233823 -1612.74496630336 -0.000465800348 -1612.74509947761 -0.000133174254 -1612.74510602644 -0.000006548821 -1612.74499158471 0.000114441723 -1612.74498848017 0.000003104546 -1612.74499259424 -0.000004114073 -1612.74499246015 0.000000134095 -1612.74499267688 -0.000000216730 -1612.74499269231 -0.000000015432 -1612.74499269344 -0.000000001130 -1612.74499269376 -0.000000000319 -1612.74499269379 -0.000000000030 -1612.74499269379 -0.000000000006 -1612.74499269 21 1.606971535952e+03 -6.765031701996e+03 2.062345643780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603861. 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= 23005 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= 1.23D-14 1.19D-09 XBig12= 6.13D+02 1.08D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.23D-14 1.19D-09 XBig12= 1.82D+02 2.43D+00. 81 vectors produced by pass 2 Test12= 1.23D-14 1.19D-09 XBig12= 1.32D+00 2.24D-01. 81 vectors produced by pass 3 Test12= 1.23D-14 1.19D-09 XBig12= 1.75D-03 7.82D-03. 74 vectors produced by pass 4 Test12= 1.23D-14 1.19D-09 XBig12= 5.96D-07 6.43D-05. 17 vectors produced by pass 5 Test12= 1.23D-14 1.19D-09 XBig12= 6.55D-11 1.23D-06. 3 vectors produced by pass 6 Test12= 1.23D-14 1.19D-09 XBig12= 1.48D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.781 -0.292 201.420 15.954 21.031 119.007 459.352 25.342 457.642 54.243 79.143 291.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1687.700S 2017-09-11T23:37:49.000+02:00 -100.70943 -88.31555 -18.77729 -18.77326 -14.05210 -14.04130 -14.04007 -14.03510 -10.01151 -10.00311 -9.98604 -9.97235 -9.97023 -9.95953 -9.94161 -9.93924 -9.93168 -9.93077 -9.18833 -7.90580 -7.01422 -7.00048 -6.99981 -5.92552 -5.92432 -5.92296 -0.98850 -0.93958 -0.89233 -0.88061 -0.87417 -0.83928 -0.80149 -0.78552 -0.71768 -0.70902 -0.69848 -0.64567 -0.63096 -0.59884 -0.59082 -0.56254 -0.52265 -0.51516 -0.50461 -0.50326 -0.47495 -0.45942 -0.44700 -0.43040 -0.42686 -0.42100 -0.41577 -0.40685 -0.39712 -0.38226 -0.37756 -0.37277 -0.34764 -0.33502 -0.31134 -0.30502 -0.28442 -0.28175 -0.27462 -0.26665 -0.25828 -0.25553 -0.25073 -0.24597 -0.22504 -0.21714 -0.20633 -0.11145 -0.09838 -0.07629 -0.06334 -0.06122 -0.02478 -0.01858 0.00239 0.01198 0.03603 0.05732 0.06078 0.07948 0.08086 0.08754 0.10945 0.11957 0.13038 0.13543 0.14283 0.15312 0.16013 0.18244 0.19673 0.20667 0.21192 0.22505 0.24187 0.24979 0.25843 0.26670 0.28313 0.29620 0.30124 0.30280 0.31576 0.31681 0.32046 0.32744 0.33672 0.34381 0.35335 0.35858 0.36184 0.37110 0.37148 0.37829 0.38159 0.39079 0.39265 0.39836 0.40943 0.41789 0.42545 0.42693 0.44576 0.44630 0.46518 0.47633 0.47902 0.48656 0.50158 0.52538 0.54082 0.55728 0.57840 0.58580 0.59727 0.60306 0.60866 0.62620 0.63324 0.64022 0.64515 0.65667 0.67113 0.68877 0.69412 0.71474 0.71933 0.74010 0.74818 0.76651 0.77365 0.78985 0.81045 0.81950 0.85399 0.86640 0.87283 0.87793 0.88471 0.90811 0.92063 0.94990 0.96071 0.96466 0.99187 1.01245 1.02400 1.06276 1.08512 1.11108 1.17841 1.19128 1.20143 1.23650 1.31123 1.32061 1.37412 1.39060 1.42187 1.45147 1.52476 1.58561 5.05567 5.08488 5.13648 5.87000 5.89248 5.90063 7.37892 8.79909 22.24938 22.28868 22.35535 22.50993 22.54663 22.58514 22.59283 22.60342 22.68164 22.74987 31.44770 31.46181 31.48001 31.53931 41.42494 41.44392 191.61997 217.70040 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 Cl S O O N N N N C C C C C C C C C C H H H H H H H H H -0.029289 0.977175 -0.541247 -0.487667 -0.632463 -0.038581 -0.685329 0.093565 -0.089865 -0.223576 -0.147364 0.517785 -0.389098 -0.406421 0.344617 -0.390436 -0.251433 -0.140565 0.341248 0.284436 0.284274 0.233435 0.232950 0.248564 0.317211 0.317791 0.260282 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 17 18 Cl S O O N N N N C C C C C C C C C C -0.029289 0.977175 -0.541247 -0.487667 -0.291215 -0.038581 -0.050327 0.093565 -0.089865 0.060860 0.136910 0.517785 -0.155663 -0.173471 0.344617 -0.141871 0.008849 -0.140565 0.00000 -2.20498861e+00 2.15887713e+00 -1.07273111e+00 2.61781286e+02 -2.91790247e-01 2.01420228e+02 1.59542214e+01 2.10306616e+01 1.19006897e+02 -11.0836 -8.6495 -3.0959 0.0021 0.0022 0.0024 15.7128 38.2280 48.3493 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 15.4307 38.1524 48.3395 52.6980 81.8589 107.0533 135.0933 153.6832 201.0466 216.3194 233.4245 274.5272 306.2169 312.6490 323.8456 378.8792 403.5977 406.1686 411.6007 416.0726 418.4049 436.9151 451.5336 468.8784 518.7853 523.3615 592.7835 606.4650 621.6820 661.9558 693.7276 718.3315 754.9946 801.4888 810.5785 816.0574 834.2336 853.6335 866.6347 909.6381 947.9869 950.2430 956.9885 964.7505 979.6178 1023.3319 1048.5808 1102.1373 1133.9419 1183.7829 1186.4290 1274.0939 1286.2299 1303.1879 1307.4143 1325.6720 1351.5542 1401.3355 1435.9514 1437.9861 1484.3221 1490.1335 1515.6851 1584.7422 1613.4228 1650.2250 3137.0673 3139.2787 3142.9851 3164.9227 3165.9869 3179.2202 3497.7762 3560.7178 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