Gaussian 09 GINC-KIMIK2034 CBGUSER 000236542 EM64L-G09RevD.01 16-Dec-2017 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 214.17689999999988 0 1 AuxInfo=1/0/N:10,11,15,14,13,12,6,8,7,9,5,4,2,3,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26SO1O1O1NCC3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s7;s4s5s8;s6;s6;s7;s8;s12;s13s14;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28207.inp" -scrdir="/scratch/" chk=000236542.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 000236542 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 4 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 2 3 5 7 9 6 9 10 11 16 8 12 9 13 17 18 19 20 21 22 14 23 15 24 15 25 26 1.4369 1.4369 1.7523 1.7372 1.2094 1.5001 1.41 1.5298 1.5298 1.1246 1.4119 1.3799 1.5148 1.3841 1.0951 1.1006 1.0967 1.0967 1.0951 1.1006 1.412 1.092 1.411 1.0924 1.3918 1.0908 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 2 2 2 3 3 5 1 1 6 5 5 5 10 10 11 1 1 8 7 7 9 4 4 5 6 6 6 17 17 18 6 6 6 20 20 21 7 7 14 8 8 15 12 12 15 13 13 14 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 5 7 5 7 7 6 9 9 10 11 16 11 16 16 8 12 12 9 13 13 5 8 8 17 18 19 18 19 19 20 21 22 21 22 22 14 23 23 15 24 24 15 25 25 14 26 26 118.816 108.8687 112.0658 108.8674 112.0676 92.9689 123.2306 114.0577 122.7118 109.9411 109.9368 106.4182 111.8047 109.2933 109.2956 110.7423 128.5136 120.7441 114.2134 121.0272 124.7593 126.2275 125.7548 108.0178 111.195 111.3997 111.7807 107.3047 107.6634 107.2696 111.7806 111.1957 111.3987 107.6616 107.27 107.3065 118.6235 121.5829 119.7937 118.3153 120.6777 121.007 120.5863 119.2833 120.1304 120.7035 119.1981 120.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 2 2 3 3 7 7 2 2 3 3 5 5 1 1 1 9 9 9 1 1 6 6 5 5 5 11 11 11 16 16 16 5 5 5 10 10 10 16 16 16 1 1 12 12 1 1 8 8 7 7 13 13 7 7 9 9 7 7 23 23 8 8 24 24 12 12 25 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 9 6 9 6 9 8 12 8 12 8 12 10 11 16 10 11 16 4 8 4 8 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 13 9 13 14 23 14 23 4 5 4 5 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 -65.4611 114.5274 65.4653 -114.5462 -179.997 -0.0086 -111.7395 68.259 111.7466 -68.2549 0.004 -179.9974 -118.2909 118.2101 -0.0407 61.7216 -61.7774 179.9718 -179.9933 0.01 -0.0048 179.9985 177.7684 -62.5868 57.4102 -59.8315 59.8133 179.8103 61.3085 -179.0466 -59.0496 -57.3919 -177.7482 62.6049 -179.7946 59.8491 -59.7978 59.0668 -61.2895 179.0636 0.001 179.9996 -179.9977 0.0009 -179.9994 0.0008 -0.001 179.9993 179.9963 -0.007 -0.0023 179.9944 -0.0003 -179.9998 179.9982 -0.0013 0.0005 -179.9994 -179.9998 0.0003 -0.0002 -180.0 179.9993 -0.0005 0.0001 179.9999 -180.0 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 156 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6301 LenP2D= 20951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.88D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00370 0.00372 0.00372 0.00758 0.00967 0.01327 0.01592 0.01783 0.02017 0.02066 0.02077 0.02127 0.02179 0.02207 0.02698 0.04029 0.05294 0.05542 0.05576 0.05751 0.05805 0.06031 0.08845 0.09642 0.10480 0.11144 0.12969 0.15920 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16055 0.16185 0.16696 0.17263 0.18336 0.19488 0.22024 0.22740 0.24839 0.25176 0.25282 0.25689 0.27420 0.29442 0.30357 0.30711 0.32151 0.33260 0.33618 0.34050 0.34118 0.34230 0.34317 0.34529 0.34578 0.34594 0.34724 0.35787 0.38855 0.41232 0.42184 0.44444 0.46067 0.47160 0.48925 0.58030 1.00320 1.02038 RFO step: Lambda=-5.12789689D-06. 1 2 3 0.00279936 0.00000606 0.00000000 0.00000480 0.00000171 0.00000171 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D61 D62 D63 D64 D65 D66 D67 D68 3.06465 3.06465 3.58847 3.56160 2.39325 2.80987 2.62305 2.92035 2.92035 2.09408 2.65386 2.63930 2.84418 2.66412 2.08743 2.08359 2.08574 2.08574 2.08742 2.08364 2.68189 2.06686 2.67281 2.06856 2.67760 2.06856 2.06864 2.06141 1.91931 1.97405 1.91927 1.97423 1.54692 2.07003 1.98183 2.23133 1.92789 1.92782 1.83852 1.97401 1.89495 1.89505 1.91433 2.19321 2.17565 2.04701 2.06688 2.16930 2.17773 2.17072 1.93468 1.90948 1.92786 1.93537 1.89494 1.89227 1.90312 1.93538 1.90954 1.92786 1.89229 1.90313 1.89485 2.02943 2.13447 2.11928 2.07506 2.07444 2.13369 2.10701 2.08326 2.09291 2.11234 2.08670 2.08415 -1.14651 1.99419 1.15227 -1.99021 -3.13862 0.00209 -1.94039 1.20068 1.94030 -1.20182 -0.00004 3.14103 -2.04228 2.04382 0.00073 1.10035 -1.09675 -3.13983 -3.13430 -0.00342 0.00630 3.13719 3.08176 -1.11645 0.99543 -1.03057 1.05441 -3.11690 1.07396 -3.12425 -1.01237 -0.99548 -3.08186 1.11643 3.11681 1.03043 -1.05447 1.01234 -1.07404 3.12424 -0.00192 3.14054 3.14019 -0.00054 -3.14065 0.00057 0.00035 3.14156 3.13450 0.00356 -0.00802 -3.13895 0.00038 3.14142 -3.14028 0.00076 -0.00001 3.14144 -3.14123 0.00022 -0.00007 3.14135 -3.14110 0.00033 -0.00012 -3.14154 -3.14156 0.00020 -0.00029 -0.00028 0.00021 -0.00017 0.00023 0.00030 0.00018 0.00020 0.00021 0.00017 -0.00007 0.00031 0.00014 -0.00003 0.00012 -0.00004 -0.00008 -0.00008 0.00013 -0.00009 -0.00013 0.00000 -0.00007 0.00003 0.00012 0.00002 -0.00001 -0.00016 0.00008 0.00011 0.00017 0.00001 -0.00019 -0.00012 0.00006 0.00006 -0.00010 -0.00003 0.00015 0.00007 -0.00002 -0.00006 0.00040 -0.00021 -0.00020 -0.00027 0.00012 0.00015 -0.00034 0.00035 0.00000 -0.00005 0.00007 -0.00017 -0.00001 0.00008 0.00008 -0.00016 -0.00009 0.00008 0.00008 0.00007 0.00002 0.00007 -0.00004 -0.00003 0.00005 -0.00005 0.00000 0.00003 -0.00004 0.00001 -0.00007 0.00003 0.00004 -0.00002 -0.00001 -0.00004 -0.00003 -0.00008 -0.00007 -0.00005 -0.00002 0.00007 0.00010 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00028 0.00014 -0.00026 0.00015 0.00004 0.00005 0.00008 -0.00002 -0.00002 0.00002 -0.00006 -0.00006 -0.00003 -0.00011 -0.00005 -0.00007 0.00000 0.00005 0.00003 0.00002 0.00007 0.00005 0.00012 0.00008 0.00009 0.00005 -0.00007 -0.00004 -0.00003 0.00000 0.00024 -0.00018 0.00028 -0.00013 -0.00004 0.00000 -0.00008 -0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00055 -0.00055 -0.00107 0.00222 0.00004 -0.00014 0.00014 -0.00019 -0.00017 0.00007 -0.00009 0.00004 -0.00015 0.00016 0.00000 0.00008 0.00002 0.00002 0.00001 0.00004 0.00000 0.00001 -0.00003 0.00001 0.00016 0.00002 0.00001 -0.00023 0.00012 0.00019 0.00023 0.00000 -0.00031 -0.00012 0.00056 -0.00044 -0.00068 -0.00057 0.00042 -0.00008 0.00055 0.00043 -0.00031 0.00005 0.00026 0.00005 -0.00015 0.00010 -0.00035 0.00035 0.00001 -0.00033 0.00009 -0.00024 0.00011 0.00016 0.00022 -0.00025 -0.00039 0.00013 0.00013 0.00021 0.00018 -0.00016 0.00005 0.00012 0.00000 -0.00003 0.00004 0.00002 0.00003 -0.00004 0.00003 0.00003 -0.00006 -0.00235 -0.00178 -0.00237 -0.00180 -0.00246 -0.00188 0.00004 0.00052 0.00019 0.00066 0.00007 0.00054 -0.00157 -0.00058 -0.00103 -0.00223 -0.00124 -0.00169 -0.00641 0.00305 -0.00577 0.00369 0.00063 0.00061 0.00080 -0.00068 -0.00070 -0.00051 0.00019 0.00018 0.00036 -0.00076 -0.00052 -0.00057 0.00062 0.00086 0.00081 -0.00033 -0.00009 -0.00014 0.00167 0.00092 0.00120 0.00045 -0.00083 -0.00049 -0.00028 0.00005 0.00627 -0.00315 0.00708 -0.00235 -0.00032 0.00016 -0.00114 -0.00065 0.00001 0.00014 -0.00033 -0.00019 0.00007 0.00021 -0.00043 -0.00029 0.00009 -0.00005 -0.00004 -0.00018 0.00014 0.00014 0.00142 -0.00321 0.00005 0.00097 0.00030 0.00071 0.00070 0.00024 0.00004 0.00044 0.00063 -0.00026 0.00029 -0.00018 -0.00014 -0.00014 0.00029 -0.00018 -0.00017 0.00002 -0.00001 0.00004 0.00003 0.00002 -0.00002 -0.00037 0.00033 -0.00001 0.00035 -0.00007 -0.00009 -0.00025 -0.00043 0.00068 0.00048 0.00045 0.00102 0.00004 -0.00099 -0.00099 0.00145 -0.00055 -0.00090 -0.00090 0.00053 0.00036 -0.00050 0.00055 -0.00004 -0.00001 0.00030 -0.00043 -0.00009 -0.00007 0.00030 -0.00043 -0.00002 0.00030 -0.00007 0.00030 -0.00009 0.00047 -0.00019 -0.00028 0.00013 -0.00014 0.00001 0.00007 -0.00022 0.00015 -0.00031 0.00007 0.00024 -0.00042 -0.00040 -0.00036 -0.00034 -0.00042 -0.00039 -0.00030 -0.00021 0.00036 0.00044 0.00002 0.00011 0.00043 -0.00029 0.00007 0.00041 -0.00032 0.00005 -0.00098 0.00063 -0.00095 0.00065 -0.00022 -0.00016 0.00013 0.00077 0.00083 0.00112 -0.00115 -0.00108 -0.00079 -0.00012 0.00023 0.00017 -0.00113 -0.00077 -0.00084 0.00079 0.00114 0.00108 0.00033 0.00015 0.00025 0.00007 -0.00015 -0.00009 -0.00005 0.00001 0.00095 -0.00064 0.00114 -0.00045 -0.00004 0.00004 -0.00023 -0.00014 0.00001 0.00002 -0.00005 -0.00004 0.00001 0.00004 -0.00009 -0.00005 0.00001 -0.00002 0.00000 -0.00003 -0.00041 -0.00041 0.00035 -0.00099 0.00009 0.00082 0.00044 0.00052 0.00053 0.00031 -0.00005 0.00048 0.00048 -0.00010 0.00029 -0.00010 -0.00013 -0.00013 0.00030 -0.00014 -0.00016 0.00004 -0.00003 0.00005 0.00019 0.00004 -0.00001 -0.00060 0.00045 0.00018 0.00058 -0.00007 -0.00040 -0.00036 0.00013 0.00023 -0.00020 -0.00011 0.00144 -0.00004 -0.00044 -0.00056 0.00114 -0.00050 -0.00064 -0.00085 0.00039 0.00046 -0.00084 0.00091 -0.00002 -0.00034 0.00039 -0.00067 0.00001 0.00009 0.00052 -0.00068 -0.00040 0.00043 0.00007 0.00051 0.00009 0.00031 -0.00015 -0.00016 0.00013 -0.00018 0.00004 0.00009 -0.00019 0.00010 -0.00028 0.00010 0.00018 -0.00277 -0.00218 -0.00273 -0.00214 -0.00288 -0.00228 -0.00025 0.00031 0.00054 0.00110 0.00009 0.00065 -0.00114 -0.00087 -0.00095 -0.00183 -0.00156 -0.00165 -0.00738 0.00368 -0.00672 0.00435 0.00041 0.00046 0.00093 0.00009 0.00014 0.00061 -0.00095 -0.00091 -0.00043 -0.00088 -0.00029 -0.00040 -0.00051 0.00008 -0.00003 0.00046 0.00106 0.00094 0.00200 0.00107 0.00145 0.00052 -0.00098 -0.00058 -0.00033 0.00006 0.00722 -0.00379 0.00821 -0.00280 -0.00037 0.00021 -0.00137 -0.00079 0.00002 0.00016 -0.00038 -0.00023 0.00008 0.00025 -0.00052 -0.00034 0.00010 -0.00007 -0.00004 -0.00022 3.06424 3.06424 3.58882 3.56061 2.39335 2.81069 2.62349 2.92087 2.92088 2.09439 2.65382 2.63978 2.84466 2.66403 2.08772 2.08349 2.08561 2.08562 2.08772 2.08350 2.68172 2.06689 2.67278 2.06861 2.67779 2.06860 2.06863 2.06081 1.91976 1.97423 1.91985 1.97417 1.54653 2.06966 1.98196 2.23156 1.92770 1.92771 1.83996 1.97397 1.89451 1.89449 1.91547 2.19271 2.17501 2.04616 2.06727 2.16976 2.17689 2.17163 1.93467 1.90914 1.92825 1.93470 1.89496 1.89236 1.90364 1.93470 1.90913 1.92828 1.89235 1.90365 1.89494 2.02974 2.13433 2.11912 2.07519 2.07426 2.13373 2.10710 2.08307 2.09301 2.11205 2.08680 2.08433 -1.14929 1.99202 1.14954 -1.99234 -3.14149 -0.00019 -1.94064 1.20099 1.94084 -1.20071 0.00006 -3.14150 -2.04342 2.04295 -0.00023 1.09852 -1.09830 -3.14148 3.14150 0.00027 -0.00042 3.14153 3.08217 -1.11599 0.99636 -1.03048 1.05455 -3.11629 1.07301 -3.12515 -1.01280 -0.99636 -3.08215 1.11602 3.11630 1.03051 -1.05451 1.01280 -1.07298 3.12519 0.00008 -3.14158 -3.14155 -0.00002 3.14156 -0.00001 0.00001 -3.14156 -3.14147 -0.00023 0.00019 3.14143 0.00001 -3.14156 3.14153 -0.00003 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14158 3.14157 -0.00002 -0.00001 3.14158 3.14158 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000402 0.000122 0.009193 0.002799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.483256e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 4 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 2 3 5 7 9 6 9 10 11 16 8 12 9 13 17 18 19 20 21 22 14 23 15 24 15 25 26 1.6217 1.6217 1.8989 1.8847 1.2665 1.4869 1.3881 1.5454 1.5454 1.1081 1.4044 1.3967 1.5051 1.4098 1.1046 1.1026 1.1037 1.1037 1.1046 1.1026 1.4192 1.0937 1.4144 1.0946 1.4169 1.0946 1.0947 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 5 1 1 6 5 5 5 10 10 11 1 1 8 7 7 9 4 4 5 6 6 6 17 17 18 6 6 6 20 20 21 7 7 14 8 8 15 12 12 15 13 13 14 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 5 7 5 7 7 6 9 9 10 11 16 11 16 16 8 12 12 9 13 13 5 8 8 17 18 19 18 19 19 20 21 22 21 22 22 14 23 23 15 24 24 15 25 25 14 26 26 118.1102 109.9684 113.1046 109.9662 113.1151 88.6321 118.6037 113.5506 127.8456 110.4602 110.4558 105.3397 113.1024 108.5726 108.5786 109.6828 125.6617 124.6555 117.2849 118.4235 124.2917 124.7745 124.3733 110.8492 109.4051 110.4581 110.8885 108.5722 108.4193 109.0406 110.8889 109.4083 110.458 108.42 109.0416 108.567 116.2779 122.2964 121.4257 118.8922 118.8566 122.2512 120.723 119.3623 119.9147 121.0279 119.5592 119.4129 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D60 D61 D62 D63 D64 D65 D66 D67 2 2 3 3 7 7 2 2 3 3 5 5 1 1 1 9 9 9 1 1 6 6 5 5 5 11 11 11 16 16 16 5 5 5 10 10 10 16 16 16 1 1 12 12 1 1 8 8 7 7 13 13 7 7 9 9 7 7 23 23 8 8 24 24 12 12 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 9 6 9 6 9 8 12 8 12 8 12 10 11 16 10 11 16 4 8 4 8 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 13 9 13 14 23 14 23 4 5 4 5 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 -65.6903 114.2587 66.0203 -114.0306 -179.8295 0.1196 -111.1761 68.7939 111.171 -68.859 -0.002 -180.0321 -117.0139 117.102 0.0416 63.0452 -62.8389 -179.8993 180.4178 -0.1958 0.3612 179.7476 176.5717 -63.9678 57.034 -59.0472 60.4134 -178.5849 61.5333 -179.0062 -58.0045 -57.0365 -176.5774 63.9666 178.58 59.0391 -60.4169 58.0029 -61.538 179.006 -0.11 -180.0604 -180.0804 -0.0308 180.0542 0.0324 0.0198 -180.002 -180.4065 0.2042 -0.4593 180.1514 0.0217 -180.0098 180.075 0.0435 -0.0007 -180.0088 180.0209 0.0128 -0.0042 -180.0139 180.0284 0.0187 -0.0066 180.0031 180.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 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 0 214.17689999999988 AuxInfo=1/0/N:10,11,15,14,13,12,6,8,7,9,5,4,2,3,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26SO1O1O1NCC3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s7;s4s5s8;s6;s6;s7;s8;s12;s13s14;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.436892 0.000000 1.436895 2.473794 0.000000 3.833378 4.664972 4.665147 0.000000 1.752341 2.600760 2.600742 2.338015 0.000000 2.863962 3.352968 3.352980 2.949396 1.500139 0.000000 1.737166 2.637774 2.637803 3.604466 2.530568 4.004636 0.000000 2.597801 3.539919 3.540002 2.428628 2.367281 3.812713 1.411909 0.000000 2.659558 3.571296 3.571427 1.209401 1.409995 2.554340 2.458150 1.514806 0.000000 3.886922 4.690986 3.967390 3.129161 2.481156 1.529813 4.828620 4.435508 3.099829 0.000000 3.886190 3.966069 4.690404 3.130064 2.481093 1.529817 4.828270 4.435617 3.100216 2.533629 0.000000 2.811939 3.421933 3.421939 4.825655 3.902288 5.359133 1.379851 2.426801 3.753886 6.166190 6.165754 0.000000 3.925596 4.786100 4.786185 3.014606 3.694325 5.073094 2.433872 1.384081 2.569242 5.544769 5.545078 2.830714 0.000000 4.074389 4.705772 4.705799 5.144120 4.829611 6.328960 2.400965 2.778189 4.287631 7.017309 7.017103 1.412043 2.435825 0.000000 4.503386 5.257328 5.257388 4.412635 4.747358 6.210804 2.781283 2.399812 3.833025 6.756410 6.756518 2.435347 1.410963 1.391782 0.000000 2.805126 3.044034 3.043457 4.014933 2.113928 1.124558 4.306518 4.461103 3.433191 2.177564 2.177599 5.565002 5.806088 6.704858 6.803480 0.000000 4.778478 5.414907 4.780942 4.038600 3.442301 2.179673 5.862234 5.502592 4.126194 1.095107 2.796833 7.201613 6.610070 8.092498 7.839227 2.531024 0.000000 4.374486 5.267624 4.611934 2.494223 2.770652 2.186421 4.957249 4.258424 2.855882 1.100634 2.802151 6.288663 5.163280 6.941394 6.467771 3.107310 1.768531 0.000000 3.778616 4.786224 3.485564 3.620923 2.733726 2.188181 4.712198 4.482359 3.391814 1.096697 3.496078 5.954537 5.589594 6.837266 6.682969 2.525897 1.769415 1.769411 0.000000 3.777241 3.483444 4.784846 3.622044 2.733507 2.188190 4.711415 4.482328 3.392216 3.496083 1.096705 5.953592 5.589878 6.836700 6.682921 2.526050 3.808010 3.811854 4.349424 0.000000 4.777777 4.779621 5.414332 4.039471 3.442252 2.179684 5.861902 5.502714 4.126566 2.796981 1.095103 7.201178 6.610398 8.092298 7.839353 2.530949 2.614208 3.159197 3.808052 1.769398 0.000000 4.373949 4.610567 5.267478 2.495487 2.770699 2.186402 4.957075 4.258718 2.856457 2.802010 1.100620 6.288413 5.163806 6.941380 6.468083 3.107316 3.158770 2.620857 3.811802 1.769411 1.768536 0.000000 3.063702 3.431414 3.431380 5.756534 4.498160 5.857901 2.162154 3.426905 4.620273 6.729461 6.728807 1.092039 3.922669 2.172279 3.419841 5.862695 7.714019 6.997135 6.444286 6.442978 7.713346 6.996671 0.000000 4.749108 5.609950 5.610054 2.802895 4.156556 5.366883 3.427082 2.156856 2.821619 5.670038 5.670635 3.923146 1.092447 3.428647 2.184569 6.243457 6.688708 5.089753 5.816786 5.817530 6.689334 5.090605 5.015114 0.000000 4.970040 5.491322 5.491333 6.225170 5.874570 7.369215 3.386941 3.868994 5.377913 8.067231 8.066959 2.165756 3.424218 1.090806 2.156632 7.682923 9.140181 8.012726 7.838614 7.837935 9.139907 8.012650 2.488200 4.330691 0.000000 5.593618 6.323484 6.323548 5.125787 5.754714 7.188545 3.873129 3.387679 4.726196 7.660119 7.660339 3.424991 2.164723 2.157159 1.091852 7.837491 8.738069 7.271378 7.598281 7.598414 8.738315 7.271812 4.319976 2.506424 2.486882 0.000000 0.9408257 0.4714083 0.3606148 -10.03209 -9.96562 -9.96435 -9.95861 -9.95683 -9.94820 -9.94644 -9.94604 -9.88641 -9.88639 -7.95364 -5.97308 -5.97101 -5.96883 -1.11820 -1.00543 -0.98957 -0.89455 -0.83666 -0.76812 -0.73593 -0.71244 -0.66716 -0.62740 -0.62269 -0.59644 -0.56752 -0.54202 -0.50774 -0.47325 -0.46208 -0.44906 -0.44191 -0.43076 -0.42330 -0.40807 -0.40468 -0.39565 -0.38352 -0.36853 -0.36411 -0.35858 -0.35052 -0.33838 -0.31340 -0.31332 -0.30214 -0.29743 -0.28988 -0.28603 -0.27111 -0.26113 -0.23810 -0.23424 -0.10715 -0.08601 -0.03301 -0.01383 0.00699 0.03146 0.06878 0.08879 0.09455 0.10725 0.10921 0.11219 0.12136 0.12334 0.12681 0.13669 0.13714 0.15773 0.17378 0.18029 0.18458 0.19133 0.19529 0.20766 0.22047 0.22540 0.23273 0.24029 0.25415 0.26719 0.26854 0.27278 0.29037 0.29853 0.31087 0.31850 0.32662 0.32703 0.33389 0.33576 0.34384 0.34686 0.35692 0.37322 0.37407 0.38464 0.40455 0.41236 0.41946 0.43265 0.44083 0.45363 0.46812 0.48719 0.50293 0.52914 0.55417 0.56950 0.58278 0.58671 0.58951 0.59056 0.60153 0.63426 0.64874 0.67217 0.70563 0.70927 0.72611 0.73834 0.77295 0.78239 0.79976 0.80883 0.85025 0.87048 0.88321 0.90686 0.93396 0.95281 0.96985 0.97194 0.98205 1.01890 1.03985 1.05932 1.09471 1.11401 1.12496 1.13589 1.13756 1.16401 1.17978 1.20984 1.25710 1.26106 1.28854 1.43630 1.45987 1.46148 1.61506 1.69120 5.09832 5.11460 5.12069 7.43227 22.26020 22.47654 22.49984 22.54430 22.56991 22.62759 22.63560 22.64082 22.66118 22.76489 31.50715 41.49784 41.51431 41.54841 191.71111 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74091 1.22756 0.97513 1.00595 1.14940 0.39836 1.79987 1.79863 1.80127 0.20849 0.20872 0.20714 0.75048 0.72816 0.76489 0.52650 0.44186 0.22865 1.13255 0.85902 0.96127 1.01201 1.21494 1.16513 1.02904 0.45620 0.37406 0.30089 1.13255 0.85902 0.96127 1.01201 1.21482 1.16443 1.02986 0.45611 0.37359 0.30145 1.13244 0.85922 0.97235 0.83966 1.29085 1.09599 1.02554 0.39224 0.22609 0.36243 1.15932 0.83082 0.80940 0.83789 0.94683 0.92578 1.17877 0.22852 0.14626 0.49743 1.17443 0.81417 0.73973 0.53064 0.70874 0.94490 0.90952 0.02524 0.12631 0.01262 1.17416 0.81368 0.74834 0.55576 0.91156 0.91786 0.86264 -0.04195 -0.07023 0.22691 1.17432 0.81376 0.75251 0.50421 0.92483 0.91245 0.78447 -0.01815 -0.26591 0.22689 1.17444 0.81390 0.78940 0.15226 0.91108 0.85705 0.75875 0.06706 0.04030 0.14334 1.17420 0.81432 0.72591 0.68874 0.92166 0.93083 0.87726 0.20159 0.21272 0.14512 1.17420 0.81432 0.72591 0.68871 0.92176 0.93071 0.87728 0.20172 0.21254 0.14515 1.17436 0.81405 0.75587 0.52906 0.90921 0.96585 0.75088 -0.05363 0.18707 0.20665 1.17436 0.81400 0.75617 0.55043 0.91871 0.96523 0.74010 0.03325 0.17453 0.20797 1.17440 0.81413 0.76018 0.51345 0.94370 0.92166 0.74824 0.12871 -0.02554 0.22958 1.17441 0.81411 0.76029 0.52087 0.93840 0.93539 0.73782 0.07708 0.01819 0.22896 0.50832 0.26681 0.51272 0.26492 0.50811 0.23408 0.51232 0.24998 0.51231 0.24996 0.51272 0.26492 0.50813 0.23413 0.51207 0.21973 0.50994 0.21049 0.51486 0.23576 0.51529 0.23759 3.1317 1.9180 -0.0050 3.6724 -71.3957 -106.8677 -102.5169 0.0574 -0.0221 0.0059 22.1977 -13.2743 -8.9234 0.0574 -0.0221 0.0059 60.2885 53.4937 -0.2889 45.4499 10.7835 -0.0940 3.5882 27.8004 -0.0897 -0.0432 -2342.8309 -1214.3223 -379.7022 16.4584 0.5807 13.3690 0.5029 1.0379 0.7755 -597.7713 -544.6817 -292.5981 0.0568 0.2260 -9.9003 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 0 214.17689999999988 AuxInfo=1/0/N:10,11,15,14,13,12,6,8,7,9,5,4,2,3,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26SO1O1O1NCC3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s7;s4s5s8;s6;s6;s7;s8;s12;s13s14;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.621743 0.000000 1.621741 2.781813 0.000000 3.995737 4.956915 4.959432 0.000000 1.898936 2.887798 2.887758 2.352842 0.000000 2.918978 3.521941 3.524861 3.025630 1.486917 0.000000 1.884718 2.929341 2.929517 3.668989 2.643341 4.093535 0.000000 2.703216 3.789897 3.790009 2.453871 2.383076 3.834435 1.404364 0.000000 2.763875 3.818440 3.816557 1.266456 1.388059 2.582677 2.485030 1.505077 0.000000 3.961077 4.887060 4.090202 3.263770 2.491104 1.545385 4.946385 4.508593 3.185313 0.000000 3.961851 4.090000 4.891042 3.255218 2.491037 1.545383 4.943663 4.504275 3.183626 2.578871 0.000000 2.927810 3.662343 3.663047 4.916054 4.030104 5.458476 1.396658 2.480640 3.811315 6.296442 6.293179 0.000000 4.053649 5.048641 5.049514 3.016759 3.723442 5.114609 2.417546 1.409794 2.577537 5.641503 5.635234 2.871043 0.000000 4.197526 4.948577 4.949777 5.198275 4.927819 6.410925 2.391618 2.825986 4.327337 7.139016 7.133981 1.419193 2.464594 0.000000 4.633524 5.515083 5.516355 4.422529 4.803752 6.265791 2.761633 2.432053 3.848338 6.859889 6.853562 2.465050 1.414392 1.416926 0.000000 2.754978 3.102021 3.108027 4.056800 2.076217 1.108141 4.335448 4.421337 3.407640 2.169580 2.169656 5.598960 5.790852 6.724597 6.800721 0.000000 4.807691 5.532217 4.838171 4.198461 3.440832 2.177781 5.967631 5.576582 4.218933 1.104621 2.815450 7.315917 6.718422 8.208483 7.948793 2.505466 0.000000 4.500132 5.513358 4.796008 2.650082 2.783849 2.189759 5.106803 4.375867 2.977627 1.102591 2.841607 6.461044 5.304266 7.107466 6.614682 3.091263 1.792128 0.000000 3.814455 4.964463 3.536221 3.735130 2.736026 2.196076 4.799746 4.529491 3.448857 1.103727 3.534548 6.053214 5.663739 6.931433 6.763602 2.504305 1.791328 1.796651 0.000000 3.815846 3.537736 4.969767 3.722530 2.735967 2.196079 4.795048 4.522274 3.446286 3.534551 1.103727 6.047516 5.653229 6.922707 6.752798 2.504392 3.818174 3.854391 4.372002 0.000000 4.808410 4.836418 5.537321 4.191696 3.440810 2.177818 5.965395 5.573063 4.217632 2.815434 1.104618 7.313130 6.713095 8.204091 7.943283 2.505633 2.600567 3.182463 3.818200 1.791333 0.000000 4.500811 4.797640 5.515395 2.639173 2.783766 2.189772 5.104043 4.371232 2.975727 2.841642 1.102614 6.457721 5.297337 7.102200 6.607861 3.091337 3.182583 2.659729 3.854396 1.796681 1.792085 0.000000 3.139024 3.616512 3.617248 5.846865 4.627041 5.950752 2.186154 3.471540 4.670296 6.844463 6.842192 1.093734 3.964742 2.197498 3.462746 5.893896 7.804950 7.152754 6.527611 6.523620 7.803006 7.150473 0.000000 4.859360 5.852981 5.853648 2.748021 4.136258 5.370907 3.406870 2.162246 2.800569 5.735437 5.728513 3.965447 1.094635 3.467875 2.202525 6.198112 6.777293 5.198071 5.865384 5.853986 6.771340 5.190139 5.059069 0.000000 5.096720 5.726767 5.728177 6.278893 5.984987 7.461225 3.390389 3.920560 5.421829 8.195560 8.190383 2.176186 3.451863 1.094634 2.180118 7.716147 9.261702 8.183575 7.940465 7.931470 9.257111 8.178176 2.526274 4.371098 0.000000 5.727056 6.579417 6.580858 5.126456 5.807209 7.243719 3.856270 3.424496 4.744478 7.766838 7.759737 3.450301 2.174042 2.174735 1.094680 7.836355 8.856481 7.421975 7.683992 7.671901 8.850186 7.414256 4.361213 2.538693 2.500432 0.000000 0.8490792 0.4512462 0.3418467 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6262 LenP2D= 20641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.74D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1064.35913138574 -1064.02622531259 0.332906073159 -1064.77358382981 -0.747358517225 -1064.84315716702 -0.069573337209 -1064.95445203969 -0.111294872674 -1064.99385786483 -0.039405825140 -1064.99637837985 -0.002520515012 -1064.99676924438 -0.000390864534 -1064.99678203910 -0.000012794716 -1064.99675099696 0.000031042137 -1064.99675094943 0.000000047527 -1064.99675118117 -0.000000231742 -1064.99675124252 -0.000000061346 -1064.99675125993 -0.000000017405 -1064.99675126103 -0.000000001106 -1064.99675126129 -0.000000000261 -1064.99675126128 0.000000000009 -1064.99675126130 -0.000000000015 -1064.99675126 18 1.062602441099e+03 -4.856912506125e+03 1.551708288084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23210043e+00 7.54603585e-01 -1.98239120e-03 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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.027878977 0.126009262 -0.000210155 -0.029212148 -0.100549294 0.172541798 -0.029467476 -0.101038351 -0.172202180 -0.026528868 0.068353930 -0.000062605 -0.021036585 0.044288111 -0.000050450 0.002409761 -0.012743858 0.000016493 0.035199084 0.045864556 -0.000090697 -0.017348198 -0.006546683 0.000023569 0.029409231 -0.067665066 0.000057498 0.001467787 0.004542228 -0.009043956 0.001479326 0.004540973 0.009034334 0.010245211 -0.016428904 0.000013928 0.009416829 0.009959592 -0.000019721 0.005197979 -0.012241052 0.000013192 0.001902230 0.016202814 -0.000023924 0.004052709 0.008748728 -0.000008255 -0.006313879 -0.001939329 0.002099200 0.000851829 0.001343789 0.002358850 0.001939319 -0.004172143 -0.003215287 0.001945679 -0.004164398 0.003213132 -0.006320811 -0.001937740 -0.002084162 0.000851048 0.001356188 -0.002361965 0.000287045 -0.002346150 0.000002706 -0.002391780 0.000856328 0.000001288 0.002166891 -0.001183316 0.000000111 0.001918811 0.000889783 -0.000002741 0.172541798 0.038680836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.07494447796 -1065.07501772079 -0.000073242823 -1065.07498547804 0.000032242741 -1065.07502432735 -0.000038849300 -1065.07502596128 -0.000001633934 -1065.07502604117 -0.000000079888 -1065.07502607974 -0.000000038572 -1065.07502608466 -0.000000004919 -1065.07502608480 -0.000000000138 -1065.07502608490 -0.000000000106 -1065.07502608494 -0.000000000035 -1065.07502608 11 1.060848350813e+03 -4.774014022876e+03 1.511729218166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74106 1.22734 0.97832 1.00457 1.13734 0.62238 1.79792 1.79561 1.79677 0.20978 0.20962 0.20772 0.70328 0.67808 0.71126 0.56044 0.43750 0.27190 1.13291 0.85885 0.98507 1.01471 1.20361 1.12792 0.91643 0.49340 0.42226 0.33017 1.13291 0.85885 0.98505 1.01472 1.20349 1.12764 0.91686 0.49333 0.42207 0.33044 1.13255 0.85913 0.97634 0.86546 1.28508 1.04530 1.03575 0.42093 0.23942 0.38282 1.15949 0.83072 0.82580 0.82374 0.94418 0.88363 1.15687 0.19333 0.17240 0.48142 1.17443 0.81417 0.73979 0.53960 0.71225 0.94987 0.90419 0.02658 0.12560 0.02793 1.17440 0.81367 0.74525 0.65839 0.85655 0.88014 0.84839 -0.02000 -0.07474 0.24110 1.17433 0.81380 0.75445 0.49040 0.92249 0.90755 0.78726 -0.02713 -0.31970 0.22374 1.17449 0.81396 0.78934 0.18348 0.90263 0.84623 0.75647 0.06481 0.03107 0.15824 1.17424 0.81434 0.72600 0.69316 0.91368 0.93006 0.86920 0.19427 0.21286 0.14143 1.17424 0.81434 0.72596 0.69324 0.91393 0.92993 0.86913 0.19462 0.21249 0.14148 1.17438 0.81408 0.75687 0.54148 0.89767 0.96373 0.75378 -0.03312 0.16998 0.21191 1.17440 0.81401 0.75773 0.55723 0.90986 0.95988 0.73495 0.02732 0.17759 0.21000 1.17444 0.81416 0.76096 0.52756 0.93940 0.91175 0.74253 0.13189 -0.02754 0.23332 1.17443 0.81414 0.75992 0.52617 0.93527 0.92527 0.73791 0.07362 0.02380 0.23293 0.51472 0.25802 0.50913 0.27367 0.50728 0.24013 0.50924 0.25671 0.50925 0.25682 0.50914 0.27375 0.50719 0.23979 0.50887 0.21782 0.50777 0.21003 0.51269 0.23785 0.51329 0.24123 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 S O O O N C C C C C C C C C C H H H H H H H H H H H 0.909121 -0.485316 -0.485348 -0.242779 -0.471575 -0.014404 -0.123157 0.272801 0.279293 -0.669218 -0.669352 -0.250770 -0.322975 -0.208462 -0.203470 0.227259 0.217201 0.252591 0.234048 0.233931 0.217117 0.253020 0.273310 0.282199 0.249459 0.245476 0.00000 1.35440938e+00 7.19348083e-01 -1.21501691e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4426 1.8284 -0.0031 3.8980 -70.2317 -109.2112 -103.3191 -0.3849 -0.0054 -0.0185 24.0223 -14.9572 -9.0651 -0.3849 -0.0054 -0.0185 64.0039 59.7546 0.0247 49.1898 12.6176 0.0489 3.6746 29.3570 -0.0004 -0.0023 -2398.4448 -1345.1833 -413.6781 9.8364 0.3986 -1.2577 -0.3918 0.5018 -0.2013 -629.8496 -569.9383 -319.5065 -0.0996 0.1357 -12.6987 0 -1065.0750261 7.576E-9 2.66E-4 17.8599633,-11.1202892,-6.7396741,-0.2861737,-0.0040358,-0.0137569 C01 [X(C10H11N1O3S1)] 1.3544094 0.7193481 -0.001215 @ 0.000141239 -0.000373267 -0.000147426 0.000040049 0.000049030 -0.000297574 0.000075263 -0.000008087 0.000318373 -0.000350739 0.000126255 -0.000536302 0.000077123 0.000458759 -0.000258297 0.000014100 -0.000540582 -0.000029925 -0.000929803 0.000159789 -0.000002015 0.000510151 0.000056894 -0.000404995 0.000421629 -0.000042410 0.001300099 0.000158445 0.000308632 -0.000318405 0.000131705 0.000356046 0.000337591 0.000396288 0.000026480 0.000055022 0.000081419 -0.000159861 -0.000060464 -0.000122932 -0.000195253 -0.000007569 -0.000006702 0.000216954 0.000027178 -0.000246841 -0.000114990 0.000012817 -0.000116548 -0.000020345 0.000042126 -0.000059415 -0.000033823 0.000009981 0.000003617 -0.000062896 0.000134860 0.000000097 -0.000064237 -0.000130928 -0.000123082 -0.000055566 -0.000051026 -0.000053918 -0.000078967 -0.000001821 -0.000004225 -0.000003558 0.000001230 -0.000030612 0.000022333 0.000007155 0.000008143 -0.000024487 -0.000008149 -0.000014449 -0.000002843 0.000008463 214.17689999999988 AuxInfo=1/0/N:10,11,15,14,13,12,6,8,7,9,5,4,2,3,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26SO1O1O1NCC3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s7;s4s5s8;s6;s6;s7;s8;s12;s13s14;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000236542 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.17689999999988 0 1 AuxInfo=1/0/N:10,11,15,14,13,12,6,8,7,9,5,4,2,3,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26SO1O1O1NCC3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s7;s4s5s8;s6;s6;s7;s8;s12;s13s14;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10549.inp" -scrdir="/scratch/" chk=000236542-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 000236542 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.001301 0.000267 0.010316 0.004048 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.053949e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.3614466665 180 416 180 59 59 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 26 26 26 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 0 214.17689999999988 AuxInfo=1/0/N:10,11,15,14,13,12,6,8,7,9,5,4,2,3,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26SO1O1O1NCC3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s7;s4s5s8;s6;s6;s7;s8;s12;s13s14;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.621742 0.000000 1.621742 2.781813 0.000000 3.995737 4.956915 4.959432 0.000000 1.898936 2.887798 2.887758 2.352842 0.000000 2.918978 3.521940 3.524861 3.025629 1.486917 0.000000 1.884718 2.929341 2.929517 3.668989 2.643341 4.093535 0.000000 2.703215 3.789896 3.790009 2.453871 2.383077 3.834435 1.404364 0.000000 2.763875 3.818439 3.816557 1.266456 1.388060 2.582677 2.485030 1.505077 0.000000 3.961077 4.887059 4.090202 3.263770 2.491103 1.545385 4.946385 4.508593 3.185313 0.000000 3.961852 4.090000 4.891043 3.255218 2.491037 1.545383 4.943664 4.504276 3.183627 2.578871 0.000000 2.927810 3.662343 3.663047 4.916055 4.030105 5.458476 1.396658 2.480640 3.811316 6.296442 6.293180 0.000000 4.053649 5.048640 5.049514 3.016760 3.723442 5.114608 2.417545 1.409794 2.577537 5.641503 5.635234 2.871043 0.000000 4.197526 4.948577 4.949776 5.198275 4.927819 6.410924 2.391618 2.825986 4.327336 7.139015 7.133982 1.419193 2.464594 0.000000 4.633524 5.515082 5.516355 4.422529 4.803752 6.265790 2.761633 2.432052 3.848337 6.859888 6.853562 2.465050 1.414392 1.416926 0.000000 2.754978 3.102020 3.108027 4.056800 2.076216 1.108141 4.335448 4.421337 3.407640 2.169579 2.169656 5.598960 5.790851 6.724596 6.800720 0.000000 4.807692 5.532216 4.838171 4.198461 3.440831 2.177781 5.967632 5.576582 4.218934 1.104621 2.815450 7.315918 6.718422 8.208483 7.948792 2.505466 0.000000 4.500132 5.513357 4.796008 2.650082 2.783849 2.189759 5.106803 4.375868 2.977627 1.102591 2.841607 6.461045 5.304266 7.107466 6.614682 3.091263 1.792128 0.000000 3.814455 4.964462 3.536221 3.735130 2.736025 2.196076 4.799746 4.529491 3.448856 1.103727 3.534549 6.053214 5.663739 6.931432 6.763602 2.504305 1.791328 1.796652 0.000000 3.815846 3.537735 4.969767 3.722530 2.735966 2.196079 4.795048 4.522274 3.446286 3.534551 1.103727 6.047516 5.653229 6.922707 6.752797 2.504392 3.818174 3.854391 4.372001 0.000000 4.808410 4.836417 5.537321 4.191696 3.440809 2.177818 5.965395 5.573063 4.217632 2.815434 1.104617 7.313131 6.713095 8.204091 7.943283 2.505633 2.600568 3.182463 3.818200 1.791333 0.000000 4.500812 4.797640 5.515396 2.639173 2.783766 2.189772 5.104044 4.371233 2.975727 2.841642 1.102613 6.457722 5.297337 7.102201 6.607861 3.091336 3.182582 2.659729 3.854396 1.796681 1.792085 0.000000 3.139024 3.616513 3.617247 5.846865 4.627042 5.950752 2.186154 3.471540 4.670296 6.844462 6.842192 1.093734 3.964742 2.197498 3.462745 5.893895 7.804950 7.152754 6.527611 6.523620 7.803006 7.150473 0.000000 4.859360 5.852980 5.853648 2.748021 4.136258 5.370906 3.406869 2.162246 2.800568 5.735437 5.728513 3.965447 1.094635 3.467875 2.202525 6.198112 6.777293 5.198071 5.865384 5.853986 6.771340 5.190139 5.059069 0.000000 5.096720 5.726768 5.728177 6.278893 5.984988 7.461225 3.390389 3.920560 5.421829 8.195560 8.190383 2.176185 3.451863 1.094634 2.180118 7.716147 9.261702 8.183575 7.940464 7.931470 9.257111 8.178177 2.526274 4.371098 0.000000 5.727056 6.579417 6.580858 5.126457 5.807209 7.243719 3.856270 3.424496 4.744478 7.766838 7.759737 3.450301 2.174043 2.174735 1.094680 7.836355 8.856481 7.421976 7.683992 7.671901 8.850186 7.414257 4.361213 2.538694 2.500431 0.000000 C10H11NO3S 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 0 214.17689999999988 AuxInfo=1/0/N:10,11,15,14,13,12,6,8,7,9,5,4,2,3,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26SO1O1O1NCC3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s7;s4s5s8;s6;s6;s7;s8;s12;s13s14;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8490793 0.4512462 0.3418467 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= 6786 NPrTT= 34277 LenC2= 6262 LenP2D= 20641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.74D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1064.37048009816 -1063.31788805263 1.052592045530 -1064.15655415022 -0.838666097583 -1061.75082525517 2.405728895049 -1065.03071123000 -3.279885974833 -1065.04144536856 -0.010734138562 -1065.07215383016 -0.030708461594 -1065.07424520763 -0.002091377474 -1065.07461870388 -0.000373496250 -1065.07486964976 -0.000250945878 -1065.07490400044 -0.000034350679 -1065.07502776771 -0.000123767267 -1065.07502746343 0.000000304271 -1065.07502794293 -0.000000479500 -1065.07502798626 -0.000000043329 -1065.07502803896 -0.000000052701 -1065.07502805591 -0.000000016941 -1065.07502805767 -0.000000001762 -1065.07502805785 -0.000000000179 -1065.07502805781 0.000000000040 -1065.07502805780 0.000000000005 -1065.07502806 21 1.060848343349e+03 -4.774014032345e+03 1.511729214272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662805. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.81D-15 1.23D-09 XBig12= 4.93D+02 1.04D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 3.00D+02 5.60D+00. 78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 1.09D+00 2.29D-01. 78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 7.93D-04 3.52D-03. 61 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 1.68D-07 4.11D-05. 14 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 1.47D-11 4.57D-07. 3 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 2.04D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.751 3.515 158.178 -0.006 0.009 94.232 329.633 0.533 412.739 0.018 0.008 218.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1348.300S 2017-12-16T01:37:07.000+01:00 -88.32484 -18.78998 -18.78989 -18.76654 -14.06564 -10.03496 -9.98621 -9.96719 -9.96473 -9.96341 -9.95596 -9.95284 -9.95221 -9.89157 -9.89145 -7.91569 -5.93507 -5.93449 -5.93276 -1.00168 -0.97327 -0.90088 -0.87342 -0.83319 -0.75773 -0.73397 -0.70955 -0.66853 -0.62713 -0.62016 -0.58598 -0.57479 -0.52463 -0.49973 -0.48026 -0.46062 -0.44845 -0.43771 -0.43158 -0.42609 -0.40471 -0.40244 -0.38769 -0.38141 -0.36886 -0.35839 -0.35821 -0.35001 -0.34047 -0.31616 -0.31234 -0.28585 -0.28288 -0.27151 -0.26938 -0.26776 -0.25372 -0.23732 -0.23137 -0.11726 -0.11476 -0.09130 -0.07616 -0.02393 -0.01580 0.02472 0.07833 0.08292 0.08569 0.10158 0.10678 0.11109 0.11152 0.11922 0.12261 0.13510 0.15132 0.16900 0.17537 0.18019 0.18111 0.18500 0.19623 0.21347 0.21771 0.23059 0.23712 0.24296 0.25635 0.26720 0.27324 0.29311 0.29558 0.30065 0.30758 0.31801 0.32752 0.32871 0.33270 0.33896 0.34120 0.35640 0.36531 0.36895 0.37330 0.39370 0.40197 0.41558 0.42165 0.43470 0.44241 0.46332 0.46465 0.49048 0.51536 0.52258 0.54077 0.56788 0.57170 0.58263 0.59706 0.60919 0.62448 0.64091 0.66297 0.68064 0.69399 0.72848 0.73307 0.76039 0.76171 0.78937 0.79889 0.83223 0.86271 0.87554 0.89989 0.91748 0.93941 0.95856 0.95987 0.97077 0.99990 1.03213 1.04354 1.09070 1.10293 1.10463 1.12688 1.13078 1.15383 1.17752 1.19615 1.23649 1.24172 1.27278 1.33615 1.41704 1.43287 1.52294 1.69184 5.04109 5.07473 5.12035 7.38673 22.24049 22.46238 22.49820 22.53204 22.56320 22.61922 22.62451 22.63270 22.64191 22.74376 31.48636 41.38825 41.41852 41.54486 191.63662 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 S O O O N C C C C C C C C C C H H H H H H H H H H H 0.909115 -0.485316 -0.485348 -0.242779 -0.471575 -0.014407 -0.123146 0.272788 0.279298 -0.669223 -0.669356 -0.250769 -0.322967 -0.208465 -0.203472 0.227260 0.217203 0.252592 0.234049 0.233932 0.217119 0.253022 0.273310 0.282197 0.249460 0.245477 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 S O O O N C C C C C C C C C C 0.909115 -0.485316 -0.485348 -0.242779 -0.471575 0.212853 -0.123146 0.272788 0.279298 0.034622 0.034717 0.022541 -0.040769 0.040994 0.042006 0.00000 -1.35015780e+00 -7.27277400e-01 -1.09173156e-03 1.90750530e+02 3.51463185e+00 1.58177742e+02 -6.46352068e-03 9.08092514e-03 9.42323219e+01 -9.3262 -3.7675 -0.0013 -0.0004 0.0019 6.3274 36.3774 49.1582 89.7924 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 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 36.3519 49.1346 89.7577 94.3652 130.0166 145.2993 176.1674 208.0918 213.2150 226.3606 251.1036 284.2756 302.5911 303.4758 392.8427 409.9166 421.2007 430.6294 443.8206 491.3371 498.8582 504.6859 648.8736 656.4819 688.0961 740.1307 782.7889 818.9162 828.2218 850.1264 891.0426 924.8373 926.1346 942.9829 953.4577 970.8765 1003.8756 1010.1994 1019.5594 1102.2980 1114.0957 1141.5259 1172.7032 1182.2397 1193.4496 1260.7788 1291.3744 1298.8824 1377.4114 1385.4929 1395.1938 1397.2893 1431.5590 1448.9931 1461.1495 1474.4457 1476.1109 1493.2451 1577.8508 1595.6784 1615.0959 2993.0725 2995.3854 2999.4894 3090.9577 3095.7921 3106.0777 3111.4036 3147.2631 3159.3540 3169.6414 3180.0735 3.4940 4.0005 6.2849 6.8492 4.3100 6.2974 6.6430 5.4615 1.0340 2.3078 1.3975 8.2579 5.7264 6.7875 2.9250 3.8991 15.6180 3.6931 11.6988 3.3140 4.5759 6.8608 6.3017 4.7681 5.6662 3.2214 1.4758 6.5646 5.2050 6.7690 1.3432 3.1225 1.2055 1.4820 10.7092 1.3889 6.4968 1.3567 2.1420 1.8595 1.5571 2.2987 1.1566 1.9507 2.4795 1.6084 1.4236 3.7171 1.1972 1.4236 1.2512 5.8021 2.2567 2.4612 1.0433 1.0539 1.0495 1.0560 7.0954 8.5377 8.1228 1.0349 1.0409 1.0788 1.1001 1.0998 1.1018 1.1009 1.0868 1.0905 1.0957 1.1007 0.0027 0.0057 0.0298 0.0359 0.0429 0.0783 0.1215 0.1393 0.0277 0.0697 0.0519 0.3932 0.3089 0.3683 0.2660 0.3860 1.6325 0.4035 1.3577 0.4714 0.6709 1.0296 1.5632 1.2107 1.5807 1.0397 0.5328 2.5938 2.1036 2.8823 0.6283 1.5736 0.6092 0.7764 5.7360 0.7714 3.8575 0.8157 1.3119 1.3312 1.1387 1.7648 0.9371 1.6064 2.0808 1.5063 1.3988 3.6949 1.3382 1.6101 1.4349 6.6743 2.7249 3.0446 1.3124 1.3499 1.3473 1.3873 10.4078 12.8080 12.4840 5.4626 5.5024 5.7188 6.1924 6.2103 6.2632 6.2793 6.3426 6.4133 6.4856 6.5583 0.1818 5.0246 1.1910 0.0000 2.2587 1.3832 7.4917 0.0723 0.0301 2.0022 3.0939 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