Gaussian 09 GINC-KIMIK2035 CBGUSER 000240876 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 291.11219999999986 0 1 AuxInfo=1/0/N:18,11,15,14,16,8,12,7,17,10,13,9,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:28ClClSO1NN2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s7;s3s5s6;s1s7;s7;;s4s5s12;s10;s11;s6s12;s2s14s15;s12;s8;s8;s11;s5;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23364.inp" -scrdir="/scratch/" chk=000240876.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 000240876 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 35 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 10 11 11 12 12 12 14 14 15 15 16 18 18 18 10 17 8 9 13 9 13 22 9 16 8 10 11 19 20 14 15 21 13 16 18 17 23 17 24 25 26 27 28 1.721 1.7208 1.826 1.7635 1.2127 1.3913 1.4532 1.026 1.3253 1.3985 1.4872 1.4053 1.4089 1.1107 1.1133 1.3985 1.3946 1.0929 1.4665 1.3685 1.4881 1.395 1.0923 1.3989 1.091 1.0969 1.0997 1.104 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 13 9 8 8 10 3 3 3 7 7 19 3 3 5 1 1 7 7 7 15 13 13 16 4 4 5 10 10 17 11 11 17 6 6 12 2 2 14 12 12 12 26 26 27 3 5 5 5 6 7 7 7 8 8 8 8 8 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 18 18 18 9 13 22 22 16 10 11 11 7 19 20 19 20 20 5 6 6 7 14 14 15 21 21 16 18 18 5 12 12 17 23 23 17 24 24 12 25 25 14 15 15 26 27 28 27 28 28 103.4509 120.4262 121.7283 117.8451 117.6896 122.518 119.4004 118.0815 104.1595 110.2772 110.366 114.6981 112.6565 104.7811 115.789 120.0493 124.1613 120.5631 117.4767 121.9593 121.1171 119.475 119.4078 120.3409 116.8617 122.7971 116.1428 129.6321 114.225 118.0869 120.8763 121.0367 118.9304 120.6078 120.4619 123.1562 114.0972 122.7465 119.0186 119.1568 121.8245 111.5278 111.7468 111.7607 106.7891 107.8255 106.9136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 13 13 22 22 9 9 22 22 16 16 9 9 10 10 10 11 11 11 8 8 11 11 8 8 10 10 1 1 7 7 7 7 21 21 16 16 18 18 13 13 18 18 13 13 13 16 16 16 10 10 23 23 11 11 24 24 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 8 8 8 9 9 9 9 9 9 13 13 13 13 9 9 16 16 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17 7 19 20 5 6 3 6 3 6 4 12 4 12 3 5 12 25 3 19 20 3 19 20 1 14 1 14 15 21 15 21 17 23 17 23 17 24 17 24 4 5 4 5 6 25 6 25 26 27 28 26 27 28 2 15 2 15 2 14 2 14 -171.0282 65.4256 -49.8688 -177.0759 3.1629 -179.7423 0.0079 0.5052 -179.7446 179.7377 -0.2083 -0.5003 179.5537 179.9573 0.2172 -0.2351 179.7774 -102.0073 18.6192 138.3728 78.1163 -161.2572 -41.5036 -0.3081 -179.9524 179.5699 -0.0744 -179.9626 -0.1005 0.1555 -179.9824 -179.723 0.3183 -0.0682 179.9731 -0.0914 179.8897 -179.9536 0.0275 -179.7479 0.1891 0.4314 -179.6316 0.026 -179.9876 179.8358 -0.1778 115.774 -3.6755 -123.443 -64.042 176.5085 56.741 -179.9326 0.1367 0.026 -179.9047 -179.9894 -0.0588 0.0295 179.9601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 9870 NPrTT= 48610 LenC2= 7906 LenP2D= 24544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.06D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00339 0.00484 0.01053 0.01289 0.01393 0.01484 0.01596 0.01652 0.02038 0.02100 0.02114 0.02118 0.02132 0.02135 0.02141 0.02150 0.02194 0.02284 0.02892 0.04118 0.05702 0.07192 0.07238 0.07542 0.10946 0.14104 0.15440 0.15861 0.15998 0.16012 0.16045 0.16055 0.16212 0.16255 0.16844 0.19769 0.22115 0.22494 0.23678 0.24112 0.24534 0.24777 0.24977 0.25012 0.25166 0.25251 0.26143 0.26921 0.28611 0.30335 0.32472 0.32760 0.33016 0.33384 0.33524 0.33802 0.33860 0.33926 0.34054 0.34530 0.34588 0.34731 0.35970 0.37922 0.39516 0.41723 0.42621 0.43500 0.44184 0.44811 0.45758 0.46059 0.46445 0.50043 0.51105 0.57427 0.94334 RFO step: Lambda=-2.02456783D-07. 1 2 3 0.00122246 0.00000159 0.00000000 0.00000107 0.00000089 0.00000089 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 R29 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 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 3.45145 3.43788 3.62817 3.45228 2.39103 2.61388 2.71940 1.94075 2.50676 2.63886 2.84141 2.67847 2.68606 2.07820 2.08005 2.65997 2.66491 2.06912 2.77557 2.62339 2.84663 2.66122 2.06416 2.66160 2.06571 2.06998 2.08886 2.08913 2.08469 1.73858 2.15711 2.11257 2.01351 2.04403 2.14700 2.09522 2.04092 1.96945 1.79843 1.81839 1.97499 1.95048 1.94081 2.01089 2.13523 2.13697 2.08815 2.04859 2.14641 2.12686 2.05914 2.09708 2.06874 2.05189 2.16255 2.09092 2.21246 1.97981 2.05398 2.11346 2.11575 2.06928 2.11030 2.10360 2.17968 2.00209 2.10141 2.07031 2.08396 2.12892 1.93198 1.93155 1.94466 1.85297 1.90032 1.89968 -1.63612 2.51103 0.48304 3.08233 -0.07369 3.11933 -0.00782 -0.02453 3.13151 -3.14027 0.00131 0.00347 -3.13813 -3.11682 0.00931 -0.00503 3.13471 -1.47634 0.55732 2.76435 1.67604 -2.57349 -0.36646 0.02172 -3.12775 -3.13035 0.00337 3.13010 -0.02715 -0.00135 3.12458 3.13168 -0.01038 -0.00220 3.13893 -0.00169 3.14122 -3.12729 0.01562 -3.13881 0.00279 0.00081 -3.14078 -0.00108 -3.14072 -3.14056 0.00299 1.02329 -1.02622 3.14069 -2.12039 2.11328 -0.00300 -3.14124 -0.00108 0.00082 3.14098 -3.14007 0.00296 0.00021 -3.13994 -0.00002 -0.00002 -0.00001 -0.00007 0.00002 -0.00005 0.00007 0.00000 0.00009 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00001 -0.00007 0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00006 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00003 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00003 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 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00028 0.00002 0.00006 -0.00004 -0.00002 0.00001 0.00007 -0.00002 0.00012 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00011 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00009 0.00011 -0.00005 -0.00006 -0.00006 0.00003 -0.00004 0.00000 -0.00004 0.00021 0.00000 -0.00003 0.00001 -0.00015 0.00014 -0.00010 -0.00005 -0.00001 0.00007 -0.00006 0.00003 0.00012 -0.00016 -0.00005 0.00011 -0.00007 -0.00001 0.00006 -0.00006 0.00009 -0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00009 -0.00001 -0.00008 0.00001 0.00005 -0.00007 0.00002 -0.00019 0.00005 0.00015 -0.00014 0.00012 0.00154 0.00146 0.00154 0.00003 -0.00041 -0.00094 -0.00049 -0.00097 -0.00053 0.00007 0.00064 0.00011 0.00067 0.00033 -0.00015 0.00061 0.00063 0.00081 0.00103 0.00082 0.00093 0.00116 0.00094 -0.00017 0.00006 -0.00029 -0.00006 -0.00006 -0.00011 0.00005 0.00001 0.00026 0.00015 0.00004 -0.00008 -0.00002 -0.00003 0.00003 0.00001 0.00042 -0.00019 0.00040 -0.00021 -0.00042 -0.00044 -0.00040 -0.00042 0.00334 0.00327 0.00321 0.00333 0.00325 0.00319 -0.00007 0.00000 0.00004 0.00012 0.00006 -0.00001 0.00008 0.00000 -0.00002 -0.00005 0.00011 -0.00027 0.00001 -0.00010 0.00014 0.00002 0.00020 -0.00006 -0.00006 -0.00008 0.00000 0.00003 0.00009 0.00007 -0.00002 0.00003 -0.00025 0.00003 -0.00019 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00007 -0.00002 -0.00004 0.00016 0.00002 0.00002 -0.00005 -0.00005 0.00006 -0.00006 0.00000 0.00017 0.00020 -0.00035 0.00000 0.00022 -0.00028 0.00000 0.00002 -0.00004 0.00008 -0.00006 -0.00002 0.00003 -0.00001 -0.00002 0.00005 -0.00013 0.00008 0.00002 -0.00001 -0.00001 0.00003 -0.00009 0.00006 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00004 0.00003 0.00000 -0.00003 -0.00015 0.00051 -0.00026 -0.00041 0.00002 0.00028 -0.00054 -0.00077 -0.00040 0.00133 -0.00009 -0.00141 0.00001 -0.00132 0.00010 -0.00021 0.00018 -0.00029 0.00010 0.00112 -0.00041 0.00064 0.00093 -0.00107 -0.00069 -0.00089 -0.00117 -0.00079 -0.00099 0.00007 -0.00004 0.00017 0.00006 0.00010 0.00017 0.00000 0.00007 -0.00017 -0.00003 -0.00006 0.00008 -0.00005 0.00004 -0.00013 -0.00004 0.00045 0.00003 0.00051 0.00009 -0.00044 -0.00075 -0.00051 -0.00082 -0.00348 -0.00319 -0.00372 -0.00341 -0.00313 -0.00366 0.00010 0.00000 -0.00004 -0.00014 -0.00005 0.00005 -0.00014 -0.00004 -0.00003 0.00001 -0.00017 -0.00024 0.00007 -0.00014 0.00012 0.00003 0.00027 -0.00008 0.00007 -0.00006 -0.00003 0.00006 0.00007 0.00006 -0.00002 0.00002 -0.00022 0.00007 -0.00008 -0.00005 0.00003 0.00006 -0.00001 0.00001 0.00008 -0.00005 -0.00003 0.00007 0.00014 -0.00003 -0.00011 -0.00011 0.00009 -0.00009 0.00000 0.00013 0.00042 -0.00034 -0.00003 0.00024 -0.00043 0.00014 -0.00008 -0.00009 0.00007 0.00001 -0.00008 0.00006 0.00011 -0.00017 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00006 0.00012 -0.00014 0.00002 -0.00001 0.00002 -0.00001 0.00012 0.00001 -0.00013 0.00004 0.00005 -0.00009 -0.00013 0.00033 -0.00020 -0.00027 -0.00012 0.00040 0.00100 0.00069 0.00113 0.00136 -0.00050 -0.00235 -0.00048 -0.00229 -0.00042 -0.00013 0.00082 -0.00019 0.00077 0.00145 -0.00055 0.00125 0.00156 -0.00026 0.00034 -0.00007 -0.00024 0.00036 -0.00005 -0.00010 0.00002 -0.00012 0.00000 0.00003 0.00006 0.00005 0.00008 0.00009 0.00012 -0.00002 0.00000 -0.00007 0.00001 -0.00010 -0.00003 0.00087 -0.00017 0.00091 -0.00012 -0.00087 -0.00120 -0.00091 -0.00124 -0.00013 0.00008 -0.00051 -0.00008 0.00012 -0.00046 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00007 -0.00004 3.45142 3.43789 3.62800 3.45204 2.39110 2.61374 2.71952 1.94078 2.50704 2.63878 2.84148 2.67842 2.68603 2.07826 2.08012 2.66003 2.66489 2.06914 2.77534 2.62347 2.84655 2.66118 2.06419 2.66167 2.06570 2.07000 2.08895 2.08908 2.08466 1.73865 2.15725 2.11254 2.01339 2.04392 2.14709 2.09513 2.04092 1.96958 1.79885 1.81805 1.97496 1.95072 1.94037 2.01104 2.13515 2.13688 2.08822 2.04860 2.14634 2.12692 2.05925 2.09691 2.06874 2.05188 2.16256 2.09093 2.21251 1.97974 2.05410 2.11332 2.11577 2.06927 2.11032 2.10359 2.17980 2.00210 2.10129 2.07035 2.08401 2.12882 1.93185 1.93187 1.94446 1.85271 1.90020 1.90008 -1.63513 2.51172 0.48417 3.08370 -0.07419 3.11698 -0.00830 -0.02682 3.13108 -3.14040 0.00213 0.00328 -3.13737 -3.11538 0.00876 -0.00378 3.13627 -1.47660 0.55766 2.76427 1.67579 -2.57313 -0.36651 0.02162 -3.12774 -3.13047 0.00336 3.13013 -0.02709 -0.00130 3.12466 3.13177 -0.01026 -0.00222 3.13893 -0.00176 3.14122 -3.12739 0.01559 -3.13794 0.00263 0.00172 -3.14090 -0.00195 3.14127 -3.14148 0.00175 1.02316 -1.02614 3.14017 -2.12048 2.11340 -0.00346 -3.14120 -0.00108 0.00083 3.14096 -3.14006 0.00301 0.00014 -3.13997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000023 0.006183 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.217699e-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 R29 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 10 11 11 12 12 12 14 14 15 15 16 18 18 18 10 17 8 9 13 9 13 22 9 16 8 10 11 19 20 14 15 21 13 16 18 17 23 17 24 25 26 27 28 1.8264 1.8192 1.9199 1.8269 1.2653 1.3832 1.439 1.027 1.3265 1.3964 1.5036 1.4174 1.4214 1.0997 1.1007 1.4076 1.4102 1.0949 1.4688 1.3882 1.5064 1.4083 1.0923 1.4085 1.0931 1.0954 1.1054 1.1055 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 8 9 9 13 9 8 8 10 3 3 3 7 7 19 3 3 5 1 1 7 7 7 15 13 13 16 4 4 5 10 10 17 11 11 17 6 6 12 2 2 14 12 12 12 26 26 27 3 5 5 5 6 7 7 7 8 8 8 8 8 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 18 18 18 9 13 22 22 16 10 11 11 7 19 20 19 20 20 5 6 6 7 14 14 15 21 21 16 18 18 5 12 12 17 23 23 17 24 24 12 25 25 14 15 15 26 27 28 27 28 28 99.6131 123.5931 121.0413 115.3654 117.1144 123.0142 120.0472 116.9359 112.8413 103.0425 104.1861 113.1587 111.7545 111.2 115.2157 122.3395 122.4393 119.6423 117.3758 122.9805 121.86 117.9798 120.1541 118.5301 117.5648 123.905 119.801 126.7644 113.4347 117.6843 121.0924 121.2233 118.5611 120.9115 120.5274 124.8863 114.7115 120.4022 118.62 119.4021 121.9779 110.6942 110.6696 111.4211 106.1676 108.8804 108.8437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D60 9 9 9 8 8 13 13 22 22 9 9 22 22 16 16 9 9 10 10 10 11 11 11 8 8 11 11 8 8 10 10 1 1 7 7 7 7 21 21 16 16 18 18 13 13 18 18 13 13 13 16 16 16 10 10 23 23 11 11 24 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 8 8 8 9 9 9 9 9 9 13 13 13 13 9 9 16 16 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 7 19 20 5 6 3 6 3 6 4 12 4 12 3 5 12 25 3 19 20 3 19 20 1 14 1 14 15 21 15 21 17 23 17 23 17 24 17 24 4 5 4 5 6 25 6 25 26 27 28 26 27 28 2 15 2 15 2 14 2 -93.743 143.8713 27.676 176.6046 -4.2219 178.7244 -0.4483 -1.4053 179.4221 -179.9243 0.0752 0.1987 -179.8019 -178.5808 0.5333 -0.2881 179.6054 -84.5881 31.9319 158.3855 96.0298 -147.4502 -20.9966 1.2443 -179.2071 -179.3556 0.1929 179.3413 -1.5558 -0.0775 179.0253 179.4321 -0.5946 -0.1261 179.8473 -0.0968 179.9786 -179.1805 0.8948 -179.8406 0.16 0.0462 -179.9532 -0.0619 180.0502 -179.9409 0.1712 58.6305 -58.7981 179.948 -121.4894 121.082 -0.1719 -179.9797 -0.0619 0.047 179.9648 -179.913 0.1698 0.012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.11219999999986 AuxInfo=1/0/N:18,11,15,14,16,8,12,7,17,10,13,9,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:28ClClSO1NN2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s7;s3s5s6;s1s7;s7;;s4s5s12;s10;s11;s6s12;s2s14s15;s12;s8;s8;s11;s5;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.351977 0.000000 4.026188 6.686060 0.000000 8.410780 11.517415 4.940179 0.000000 6.286650 9.311084 2.679634 2.266168 0.000000 5.433968 8.851521 2.684637 4.081273 2.400603 0.000000 2.719564 4.520204 2.621990 7.513948 5.249782 4.373902 0.000000 3.088253 6.007068 1.826044 6.342314 4.119571 2.921486 1.487199 0.000000 5.227155 8.378070 1.763521 3.533250 1.391256 1.325339 4.082583 2.818260 0.000000 1.720978 3.980165 3.555891 8.420473 6.172166 5.385589 1.405268 2.536428 5.067768 0.000000 4.011227 3.986849 3.261902 7.989560 5.777699 5.062820 1.408929 2.500821 4.712716 2.413269 0.000000 7.591417 11.087129 4.525926 2.426921 2.451761 2.433477 6.694402 5.288516 2.762927 7.678056 7.287057 0.000000 7.476408 10.713554 4.055699 1.212727 1.453203 2.875666 6.537613 5.280852 2.468838 7.482729 7.069353 1.466457 0.000000 2.671830 2.690015 4.699276 9.605147 7.358770 6.713388 2.451785 3.824860 6.323694 1.398540 2.809328 8.993611 8.720674 0.000000 4.512085 2.695055 4.469225 9.218644 7.019924 6.446906 2.441462 3.791557 6.031715 2.791506 1.394571 8.651614 8.357639 2.441523 0.000000 6.687775 10.242285 3.976659 3.614652 2.757788 1.398472 5.765447 4.305000 2.331261 6.760575 6.413464 1.368471 2.459809 8.101279 7.803771 0.000000 3.965265 1.720768 5.048731 9.941891 7.705545 7.140943 2.799440 4.286370 6.708552 2.395662 2.406035 9.401095 9.085627 1.395045 1.398854 8.532966 0.000000 8.959380 12.557167 6.013910 2.938883 3.810278 3.808496 8.143854 6.715558 4.251045 9.121817 8.723586 1.488133 2.517363 10.452267 10.096250 2.508669 10.867182 0.000000 2.631190 6.565394 2.444123 6.495010 4.371013 2.931706 2.196741 1.110661 3.067808 2.735381 3.443225 5.262085 5.401115 4.123328 4.620794 4.209022 4.869285 6.623558 0.000000 4.024700 6.504324 2.447241 6.396882 4.288252 2.669875 2.174142 1.113338 2.933830 3.378845 2.733775 5.060264 5.272325 4.559594 4.089953 3.951530 4.815271 6.412685 1.761828 0.000000 4.884831 4.848055 3.236784 7.555839 5.441121 4.730454 2.166774 2.698814 4.426506 3.406536 1.092923 6.827362 6.644258 3.902244 2.153160 5.993214 3.396741 8.218024 3.761654 2.565337 0.000000 6.427394 9.144020 2.791269 2.473463 1.026030 3.321780 5.404996 4.492471 2.118896 6.245028 5.854242 3.385250 2.134808 7.320708 6.979040 3.783762 7.622108 4.638527 4.837941 4.819389 5.572715 0.000000 2.815530 2.850306 5.550264 10.372930 8.155199 7.543384 3.441217 4.706885 7.153914 2.171891 3.901672 9.796426 9.511656 1.092345 3.432404 8.912597 2.170425 11.243839 4.824215 5.498611 4.994586 8.086147 0.000000 5.602955 2.846414 5.208050 9.738481 7.613972 7.126933 3.431412 4.664505 6.698936 3.882494 2.164368 9.242254 8.922524 3.426649 1.091010 8.436891 2.166684 10.659819 5.572197 4.805622 2.486751 7.537546 4.329236 0.000000 7.057435 10.698643 4.784892 4.570421 3.851215 2.100375 6.214771 4.748266 3.285189 7.188123 6.875077 2.167925 3.477380 8.537100 8.265744 1.096916 8.987656 2.787296 4.535169 4.236731 6.451558 4.876655 9.333763 8.898467 0.000000 9.040394 13.005080 6.501274 3.654830 4.441107 4.194947 8.525618 7.060732 4.764426 9.394915 9.241823 2.150536 3.232018 10.763046 10.622038 2.876069 11.296199 1.099667 6.796588 6.806652 8.826779 5.283368 11.487492 11.260877 2.914099 0.000000 9.629894 13.123599 6.493059 2.503038 4.018031 4.589622 8.801227 7.422858 4.769467 9.772601 9.336820 2.156582 2.576425 11.073056 10.679674 3.419207 11.460693 1.104026 7.391297 7.196730 8.816039 4.664688 11.860805 11.211199 3.852106 1.769040 0.000000 9.508199 12.872127 6.510119 3.730198 4.480265 4.168554 8.482781 7.063435 4.772296 9.552050 8.948862 2.152924 3.281681 10.865155 10.326465 2.833747 11.189498 1.099035 7.040430 6.595026 8.345084 5.338737 11.708888 10.818607 2.830705 1.776817 1.769959 0.000000 0.8763338 0.1103666 0.1053064 -14.01094 -10.01727 -10.01725 -9.98309 -9.98048 -9.95353 -9.94922 -9.94735 -9.93739 -9.93537 -9.93231 -9.92897 -9.89409 -9.20680 -9.20252 -7.72063 -7.03208 -7.02786 -7.01871 -7.01803 -7.01443 -7.01373 -5.74415 -5.73755 -5.72999 -0.99172 -0.92382 -0.86167 -0.83794 -0.83552 -0.79208 -0.76993 -0.74136 -0.70558 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0.72910 0.74658 0.75096 0.78076 0.78592 0.79781 0.80325 0.83478 0.84675 0.85992 0.88722 0.90283 0.91496 0.92554 0.94457 0.95722 0.97942 0.99900 1.00906 1.03011 1.03138 1.06943 1.07062 1.08886 1.11695 1.12552 1.15077 1.18938 1.23360 1.26874 1.27557 1.33154 1.34790 1.41563 1.46130 1.69146 5.11630 5.13267 5.25904 5.85404 5.86610 5.88490 5.89001 5.89411 5.91479 7.43127 8.81838 8.90580 22.27696 22.34768 22.41266 22.48768 22.54562 22.55226 22.59333 22.61960 22.65391 22.67135 22.68597 22.77130 31.44555 31.52329 41.55830 191.69453 217.72770 217.83425 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V -100.72554 -100.72133 -88.11652 -18.74718 -14.06505 -14.01094 -10.01727 -10.01725 -9.98309 -9.98048 -9.95353 -9.94922 -9.94735 -9.93739 -9.93537 -9.93231 -9.92897 -9.89409 -9.20680 -9.20252 -7.72063 -7.03208 -7.02786 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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|28 H 1S|2S 0.74382 1.22404 0.97456 1.00937 1.08996 0.92599 1.80178 1.79299 1.79418 0.22686 0.22773 0.22776 0.91692 0.80353 0.81735 0.90183 0.73811 0.77177 0.74382 1.22404 0.97436 1.00993 1.08867 0.92439 1.78471 1.80322 1.80102 0.22816 0.22704 0.22735 0.70106 0.93224 0.90275 0.55132 0.95205 0.91595 0.74105 1.22734 0.97774 1.00735 1.08624 0.81476 1.78976 1.80754 1.79961 0.21164 0.20928 0.21041 0.59712 0.81883 0.71969 0.28806 0.81513 0.59331 1.13242 0.85926 0.96998 0.83506 1.22228 1.07679 1.11892 0.35395 0.34969 0.29729 1.15925 0.83100 0.83559 0.73214 0.97956 1.09186 1.02521 0.07667 0.38466 0.25631 1.15965 0.83043 0.87745 0.72479 1.03311 0.93326 0.99386 0.09071 0.22732 0.11887 1.17430 0.81393 0.74813 0.35465 0.89193 0.87261 0.85347 -0.16702 -0.12853 0.03283 1.17423 0.81410 0.71518 0.85195 0.85868 0.95842 0.87327 0.05681 0.32099 0.17036 1.17437 0.81431 0.77637 0.45733 0.88375 0.82808 0.86181 0.03725 0.19661 0.16512 1.17436 0.81383 0.74726 0.69208 0.93937 0.83895 0.82029 0.09493 0.08628 0.14330 1.17438 0.81400 0.75569 0.53551 0.92226 0.87383 0.82396 0.07176 0.18037 0.15058 1.17432 0.81410 0.75552 0.36477 0.92790 0.82395 0.86518 -0.11018 0.15397 -0.01926 1.17449 0.81392 0.79188 0.20703 0.81130 0.81341 0.89108 0.09538 0.15636 0.14014 1.17432 0.81401 0.74963 0.50306 0.90760 0.88942 0.84236 0.05895 0.14181 0.12077 1.17434 0.81407 0.75221 0.50508 0.90940 0.87583 0.84956 0.01221 0.13082 0.20267 1.17442 0.81406 0.76525 0.50883 0.85786 0.81468 0.91380 0.10940 0.20710 0.19691 1.17438 0.81398 0.75566 0.61215 0.80683 0.91976 0.87179 -0.04611 0.08676 0.14226 1.17413 0.81433 0.72079 0.73905 0.87719 0.93286 0.94553 0.15256 0.21674 0.23938 0.50017 0.19217 0.49882 0.19523 0.51451 0.22856 0.48296 0.17517 0.50817 0.21125 0.51247 0.22645 0.51463 0.22983 0.50905 0.25582 0.50426 0.22570 0.50961 0.25835 1.2259 1.9050 1.2133 2.5698 -137.8854 -122.7131 -126.4379 -5.2716 -11.8216 -1.6733 -8.8733 6.2991 2.5742 -5.2716 -11.8216 -1.6733 -155.1634 39.2155 -17.2774 -47.6701 48.2611 76.2351 -47.4520 15.8908 -10.4850 -7.7946 -11667.1445 -708.7604 -932.1803 -133.9656 -373.6906 183.0104 92.7240 -39.0155 105.5972 -1936.8143 -2107.9993 -259.8369 -46.8654 -23.6127 53.4779 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 0 291.11219999999986 AuxInfo=1/0/N:18,11,15,14,16,8,12,7,17,10,13,9,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:28ClClSO1NN2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s7;s3s5s6;s1s7;s7;;s4s5s12;s10;s11;s6s12;s2s14s15;s12;s8;s8;s11;s5;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539587 0.000000 3.838730 7.139760 0.000000 8.741030 10.300127 5.046785 0.000000 6.456593 8.546960 2.720992 2.341283 0.000000 5.927997 7.429755 2.773052 4.153497 2.375159 0.000000 2.811681 4.653264 2.861515 7.113147 4.895703 3.632533 0.000000 3.157035 6.156592 1.919945 6.472585 4.167585 2.961554 1.503611 0.000000 5.459177 7.615732 1.826868 3.618029 1.383207 1.326523 3.657756 2.862708 0.000000 1.826430 4.085498 3.643355 8.133941 5.911265 4.973671 1.417388 2.567527 4.797483 0.000000 4.115497 4.102158 3.723863 7.052623 5.069760 3.478568 1.421399 2.534068 3.878572 2.419635 0.000000 8.155938 9.159820 4.618791 2.445977 2.430908 2.468752 5.947368 5.366116 2.795335 7.210988 5.587395 0.000000 7.813424 9.346279 4.108297 1.265279 1.439045 2.892072 5.996747 5.343656 2.487320 7.106074 5.902086 1.468766 0.000000 2.771547 2.783382 4.880154 8.985494 6.892002 5.931871 2.482418 3.870176 5.848641 1.407595 2.828824 8.032055 7.988913 0.000000 4.634682 2.794514 4.937242 7.998134 6.168067 4.720201 2.474909 3.842498 5.103533 2.808613 1.410210 6.581343 6.915940 2.463296 0.000000 7.298968 8.250004 4.050693 3.651650 2.706008 1.396423 4.900572 4.343799 2.323398 6.248755 4.477275 1.388241 2.456059 7.084102 5.549611 0.000000 4.080500 1.819248 5.393599 8.899562 6.977342 5.796304 2.834026 4.337363 5.948185 2.409653 2.423152 7.728478 7.878449 1.408260 1.408461 6.756317 0.000000 9.632368 10.214703 6.124672 2.940798 3.814494 3.860487 7.327633 6.809231 4.301704 8.607665 6.812234 1.506372 2.544427 9.344711 7.687163 2.555267 8.906553 0.000000 2.762721 6.673675 2.418388 7.241975 4.919173 3.891455 2.184239 1.099737 3.691376 2.780372 3.412403 6.261445 6.160792 4.161476 4.611733 5.265706 4.882945 7.710803 0.000000 4.209496 6.627778 2.435897 6.235054 4.057518 2.343223 2.167775 1.100716 2.683766 3.452527 2.663071 4.796275 5.028886 4.630405 4.060775 3.634679 4.840087 6.163101 1.815623 0.000000 4.973940 4.971154 3.764680 6.466388 4.624328 2.715557 2.163236 2.708891 3.433670 3.408351 1.094930 4.743306 5.266016 3.923622 2.176887 3.548374 3.421214 5.893893 3.697480 2.404637 0.000000 6.415429 8.875048 2.800019 2.513586 1.027001 3.299230 5.272795 4.545511 2.105476 6.102423 5.629455 3.353416 2.095666 7.094079 6.680408 3.732998 7.325968 4.627078 5.170351 4.643328 5.344326 0.000000 2.894151 2.922079 5.650333 9.848177 7.758237 6.955375 3.469625 4.748904 6.773438 2.182309 3.921127 9.036030 8.904669 1.092306 3.454332 8.130238 2.184286 10.363695 4.875776 5.590267 5.015909 7.860898 0.000000 5.727681 2.928383 5.745116 8.213637 6.601666 5.064916 3.465692 4.716916 5.616887 3.901719 2.183445 6.654467 7.150835 3.450314 1.093125 5.650579 2.177794 7.590475 5.553484 4.752398 2.521835 7.199206 4.353741 0.000000 7.820163 8.327247 4.877214 4.584790 3.799492 2.104469 5.245472 4.797443 3.283364 6.635668 4.619154 2.160139 3.462259 7.384966 5.602879 1.095389 6.913014 2.799577 5.706774 3.938471 3.568541 4.826375 8.463947 5.551421 0.000000 10.244349 11.211966 6.580664 2.919204 4.160444 4.502266 8.076930 7.398262 4.804924 9.359240 7.688759 2.160521 2.828790 10.188605 8.647207 3.282946 9.841316 1.105378 8.213967 6.741733 6.779167 4.858713 11.195689 8.611574 3.574395 0.000000 10.024318 10.246707 6.591440 2.920574 4.161296 4.499914 7.742536 7.378492 4.805901 8.945031 7.154888 2.160319 2.829658 9.569048 7.884883 3.280568 9.064582 1.105521 8.333385 6.836662 6.302736 4.858691 10.556727 7.718801 3.571967 1.767646 0.000000 9.955401 10.205658 6.627822 4.025135 4.598572 4.082600 7.479624 7.023888 4.814124 8.812503 6.822692 2.167942 3.482372 9.496921 7.646896 2.686578 8.949225 1.103171 7.936256 6.260120 5.819407 5.499981 10.551213 7.441257 2.473025 1.796675 1.796380 0.000000 0.4997525 0.1432427 0.1204935 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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9870 NPrTT= 48610 LenC2= 8144 LenP2D= 25290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.49D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 212 212 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1964.69521318237 -1964.41323171100 0.281981471366 -1964.89258871094 -0.479356999932 -1964.89142217882 0.001166532114 -1965.02686109889 -0.135438920066 -1965.08023719809 -0.053376099198 -1965.08270380439 -0.002466606302 -1965.08368247440 -0.000978670007 -1965.08374598196 -0.000063507569 -1965.08374846623 -0.000002484262 -1965.08386800977 -0.000119543539 -1965.08386799650 0.000000013266 -1965.08386807679 -0.000000080287 -1965.08386837615 -0.000000299368 -1965.08386841498 -0.000000038830 -1965.08386841794 -0.000000002954 -1965.08386841810 -0.000000000166 -1965.08386841807 0.000000000034 -1965.08386841808 -0.000000000015 -1965.08386842 19 1.959365054916e+03 -7.718557106326e+03 2.254362529137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.82297431e-01 7.49468477e-01 4.77353057e-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 28 17 17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015010635 -0.033292154 0.030342792 0.044204511 -0.001484566 -0.013648161 0.005151276 -0.015917803 -0.026569565 -0.058804832 -0.024534219 -0.046343766 0.004186222 0.013175997 0.021769813 -0.002568746 0.002747105 0.005207562 0.004543691 0.005146875 0.005383458 -0.005994351 0.015483064 0.028633687 -0.013857656 0.000682091 0.000776384 0.010612623 0.020366943 -0.019313514 -0.002898602 0.003698268 -0.001210410 -0.009657570 -0.004164885 -0.008214820 0.056373687 0.015077030 0.030191477 0.003402757 -0.003412551 0.001383766 0.000782987 0.007376884 -0.006119861 0.020386092 0.000585755 0.002479142 -0.023814426 0.000851647 0.007130986 -0.016095349 0.000880107 -0.000547808 0.002485063 -0.000536740 -0.007622311 0.000598603 -0.005679644 -0.006503557 -0.001747877 0.000549160 -0.000036616 -0.002679298 0.000035601 0.000064723 0.000281153 -0.000270305 0.000221910 0.001289593 0.000987202 -0.001015587 -0.002035176 -0.000780038 -0.001594701 -0.001350224 -0.000919615 0.004056613 0.002799166 -0.000750635 -0.000728155 -0.000582683 0.004099429 0.001826521 0.058804832 0.015701341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1965.11043696736 -1965.11048007792 -0.000043110559 -1965.11047935434 0.000000723585 -1965.11048039590 -0.000001041560 -1965.11048042656 -0.000000030659 -1965.11048043458 -0.000000008019 -1965.11048043500 -0.000000000424 -1965.11048043516 -0.000000000161 -1965.11048043521 -0.000000000047 -1965.11048044 9 1.958369038203e+03 -7.728720129168e+03 2.259981739937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -100.723419 -100.718661 -88.122497 -18.749991 -14.076964 -14.023586 -10.029587 -10.022053 -9.991867 -9.989830 -9.962367 -9.956490 -9.953835 -9.945306 -9.939261 -9.938947 -9.937961 -9.904098 -9.202385 -9.197644 -7.723584 -7.028091 -7.023515 -7.014470 -7.014070 -7.009664 -7.009223 -5.746964 -5.741547 -5.733068 -0.971863 -0.926714 -0.846800 -0.842651 -0.807639 -0.776231 -0.762948 -0.738393 -0.704679 -0.693929 -0.652754 -0.622814 -0.615854 -0.584414 -0.578588 -0.547677 -0.514936 -0.495600 -0.479905 -0.467894 -0.442088 -0.432837 -0.427593 -0.410218 -0.408049 -0.406410 -0.392544 -0.376508 -0.375724 -0.369060 -0.363728 -0.355642 -0.349435 -0.345234 -0.342353 -0.327971 -0.321793 -0.295709 -0.291115 -0.289478 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207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 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 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0.00201 0.20583 1.17441 0.81401 0.75762 0.55648 0.91174 0.89632 0.79709 0.17702 0.06662 0.19320 1.17437 0.81411 0.75751 0.37241 0.89368 0.87095 0.82643 -0.03185 -0.05178 0.10397 1.17453 0.81398 0.78901 0.23896 0.80284 0.87941 0.81028 0.08543 0.15335 0.14331 1.17435 0.81405 0.75233 0.51353 0.91552 0.89194 0.82128 0.16758 -0.00241 0.15553 1.17437 0.81410 0.75368 0.51591 0.86845 0.93678 0.81531 -0.00661 0.17489 0.17227 1.17443 0.81407 0.76574 0.50426 0.84684 0.90184 0.83108 0.15062 0.19569 0.20697 1.17451 0.81399 0.75232 0.64831 0.83662 0.89166 0.80256 0.02372 -0.00751 0.16120 1.17418 0.81435 0.72363 0.73493 0.89578 0.90241 0.93783 0.17215 0.18553 0.22442 0.50581 0.19027 0.49978 0.17878 0.50966 0.21472 0.48263 0.17054 0.50662 0.20988 0.51040 0.22829 0.51599 0.23321 0.50457 0.24667 0.50456 0.24706 0.50985 0.27649 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 28 Cl Cl S O N N C C C C C C C C C C C C H H H H H H H H H H -0.042532 -0.037490 0.243030 -0.247167 -0.350070 -0.012693 0.654677 -0.862181 -0.169644 -0.287742 -0.344515 0.270205 0.108898 -0.203700 -0.219139 -0.391549 -0.097407 -0.765197 0.303921 0.321443 0.275619 0.346835 0.283496 0.261303 0.250801 0.248762 0.248374 0.213663 0.00000 2.64613024e-01 6.77151296e-01 8.11760210e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6726 1.7211 2.0633 2.7698 -143.3887 -120.5975 -129.3854 -9.5449 -6.6629 0.4362 -12.2648 10.5264 1.7384 -9.5449 -6.6629 0.4362 -74.2139 82.9374 3.6337 -71.8645 52.9961 48.3250 -34.1568 20.8798 -3.3314 8.9190 -9035.3742 -1892.0583 -785.6089 -359.6368 -178.0626 37.4777 280.7940 106.1157 252.9612 -1723.8879 -1669.3120 -447.7837 70.7868 37.0204 -27.0646 0 -1965.1104804 9.583E-9 4.498E-5 -9.1185707,7.8260988,1.2924719,-7.0964033,-4.9537081,0.3243053 C01[X(C12H10Cl2N2O1S1)] 0.264613 0.6771513 0.8117602 @ 0.000000968 0.000017261 -0.000007278 -0.000016416 -0.000009872 0.000015890 -0.000086134 0.000064819 0.000021506 0.000000769 0.000016112 -0.000044173 0.000082733 -0.000011096 0.000059925 -0.000039841 0.000083910 0.000086837 0.000020785 -0.000016887 0.000003575 0.000054967 -0.000024283 -0.000110245 0.000065148 -0.000099855 -0.000162665 -0.000031381 -0.000047164 0.000022073 -0.000001021 -0.000040935 0.000008304 -0.000028795 -0.000017824 -0.000037486 -0.000094424 0.000069519 0.000088845 0.000003629 0.000044518 -0.000011134 -0.000028721 0.000015652 0.000005205 0.000044110 -0.000030543 0.000035835 0.000053473 -0.000008215 -0.000017486 0.000107400 0.000021542 -0.000048004 0.000013220 0.000027434 0.000051427 -0.000052912 -0.000025765 0.000032016 -0.000000991 0.000018619 0.000003541 0.000000624 0.000004413 -0.000017156 -0.000005283 -0.000009833 0.000003656 0.000002050 -0.000004061 0.000007432 0.000016064 0.000014019 -0.000029186 -0.000033346 -0.000010784 -0.000009581 -0.000050975 -0.000015901 0.000019703 0.000004297 -0.000024800 0.000028621 291.11219999999986 AuxInfo=1/0/N:18,11,15,14,16,8,12,7,17,10,13,9,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:28ClClSO1NN2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s7;s3s5s6;s1s7;s7;;s4s5s12;s10;s11;s6s12;s2s14s15;s12;s8;s8;s11;s5;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000240876 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10Cl2N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.11219999999986 0 1 AuxInfo=1/0/N:18,11,15,14,16,8,12,7,17,10,13,9,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:28ClClSO1NN2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s7;s3s5s6;s1s7;s7;;s4s5s12;s10;s11;s6s12;s2s14s15;s12;s8;s8;s11;s5;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24515.inp" -scrdir="/scratch/" chk=000240876-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 000240876 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 35 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000050 0.049233 0.015253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.395669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.2588426707 224 508 224 77 77 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 28 28 28 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 0 291.11219999999986 AuxInfo=1/0/N:18,11,15,14,16,8,12,7,17,10,13,9,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:28ClClSO1NN2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s7;s3s5s6;s1s7;s7;;s4s5s12;s10;s11;s6s12;s2s14s15;s12;s8;s8;s11;s5;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539587 0.000000 3.838731 7.139760 0.000000 8.741030 10.300127 5.046784 0.000000 6.456593 8.546960 2.720992 2.341283 0.000000 5.927997 7.429755 2.773051 4.153496 2.375159 0.000000 2.811681 4.653264 2.861516 7.113148 4.895704 3.632533 0.000000 3.157035 6.156592 1.919945 6.472585 4.167586 2.961554 1.503612 0.000000 5.459178 7.615732 1.826868 3.618029 1.383207 1.326523 3.657757 2.862708 0.000000 1.826430 4.085498 3.643356 8.133942 5.911266 4.973671 1.417388 2.567527 4.797483 0.000000 4.115498 4.102157 3.723864 7.052624 5.069761 3.478569 1.421399 2.534069 3.878573 2.419634 0.000000 8.155939 9.159821 4.618790 2.445976 2.430908 2.468753 5.947368 5.366116 2.795335 7.210988 5.587396 0.000000 7.813424 9.346279 4.108297 1.265279 1.439046 2.892072 5.996748 5.343656 2.487320 7.106075 5.902087 1.468766 0.000000 2.771546 2.783382 4.880155 8.985494 6.892003 5.931871 2.482418 3.870177 5.848642 1.407594 2.828824 8.032056 7.988914 0.000000 4.634683 2.794514 4.937242 7.998133 6.168067 4.720200 2.474909 3.842498 5.103532 2.808613 1.410210 6.581343 6.915940 2.463296 0.000000 7.298968 8.250004 4.050693 3.651650 2.706009 1.396423 4.900573 4.343799 2.323398 6.248756 4.477275 1.388241 2.456058 7.084102 5.549610 0.000000 4.080500 1.819247 5.393600 8.899562 6.977343 5.796304 2.834026 4.337363 5.948186 2.409653 2.423152 7.728478 7.878450 1.408261 1.408461 6.756317 0.000000 9.632368 10.214703 6.124671 2.940798 3.814494 3.860487 7.327633 6.809230 4.301703 8.607664 6.812234 1.506371 2.544427 9.344711 7.687162 2.555266 8.906553 0.000000 2.762721 6.673675 2.418389 7.241975 4.919173 3.891454 2.184239 1.099736 3.691376 2.780372 3.412403 6.261445 6.160792 4.161475 4.611732 5.265706 4.882944 7.710803 0.000000 4.209496 6.627778 2.435898 6.235054 4.057519 2.343223 2.167775 1.100716 2.683766 3.452526 2.663070 4.796276 5.028886 4.630405 4.060774 3.634679 4.840087 6.163101 1.815623 0.000000 4.973940 4.971153 3.764680 6.466389 4.624328 2.715557 2.163235 2.708891 3.433671 3.408350 1.094930 4.743307 5.266017 3.923622 2.176886 3.548375 3.421214 5.893893 3.697480 2.404636 0.000000 6.415430 8.875048 2.800019 2.513586 1.027000 3.299229 5.272795 4.545511 2.105475 6.102423 5.629455 3.353416 2.095666 7.094079 6.680407 3.732997 7.325969 4.627077 5.170351 4.643328 5.344326 0.000000 2.894151 2.922078 5.650334 9.848177 7.758238 6.955375 3.469625 4.748904 6.773438 2.182309 3.921127 9.036031 8.904669 1.092305 3.454332 8.130238 2.184286 10.363695 4.875776 5.590267 5.015908 7.860899 0.000000 5.727681 2.928384 5.745116 8.213636 6.601666 5.064915 3.465691 4.716916 5.616887 3.901718 2.183444 6.654467 7.150835 3.450315 1.093125 5.650579 2.177794 7.590474 5.553483 4.752397 2.521834 7.199206 4.353741 0.000000 7.820164 8.327247 4.877214 4.584790 3.799492 2.104470 5.245472 4.797443 3.283364 6.635668 4.619155 2.160140 3.462259 7.384966 5.602879 1.095389 6.913014 2.799576 5.706774 3.938471 3.568541 4.826375 8.463947 5.551421 0.000000 10.244349 11.211966 6.580664 2.919204 4.160444 4.502266 8.076930 7.398262 4.804923 9.359240 7.688759 2.160520 2.828789 10.188605 8.647206 3.282945 9.841316 1.105378 8.213967 6.741733 6.779167 4.858713 11.195688 8.611573 3.574395 0.000000 10.024318 10.246707 6.591439 2.920573 4.161296 4.499914 7.742537 7.378492 4.805901 8.945031 7.154889 2.160319 2.829658 9.569049 7.884882 3.280568 9.064582 1.105521 8.333385 6.836662 6.302736 4.858691 10.556727 7.718801 3.571968 1.767646 0.000000 9.955401 10.205658 6.627821 4.025135 4.598572 4.082601 7.479624 7.023888 4.814124 8.812503 6.822693 2.167942 3.482372 9.496922 7.646896 2.686578 8.949225 1.103171 7.936256 6.260121 5.819407 5.499981 10.551213 7.441257 2.473025 1.796674 1.796380 0.000000 C12H10Cl2N2OS 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 0 291.11219999999986 AuxInfo=1/0/N:18,11,15,14,16,8,12,7,17,10,13,9,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:28ClClSO1NN2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s7;s3s5s6;s1s7;s7;;s4s5s12;s10;s11;s6s12;s2s14s15;s12;s8;s8;s11;s5;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4997525 0.1432427 0.1204935 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= 9870 NPrTT= 48610 LenC2= 8144 LenP2D= 25290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.49D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 212 212 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1964.73153562024 -1963.87835231428 0.853183305958 -1964.64008565679 -0.761733342508 -1965.03342155741 -0.393335900617 -1965.00296001022 0.030461547191 -1965.09863865751 -0.095678647291 -1965.10984631370 -0.011207656190 -1965.11013881441 -0.000292500707 -1965.11034479276 -0.000205978356 -1965.11035820570 -0.000013412941 -1965.11035991269 -0.000001706992 -1965.11039490062 -0.000034987928 -1965.11039535152 -0.000000450897 -1965.11039503469 0.000000316827 -1965.11039566632 -0.000000631631 -1965.11039567952 -0.000000013199 -1965.11039568010 -0.000000000573 -1965.11039568018 -0.000000000087 -1965.11039568018 -0.000000000001 -1965.11039568019 -0.000000000008 -1965.11039568 20 1.958369518290e+03 -7.728721371944e+03 2.259982615303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 939524096 MDV= 621819311 LenX= 621819311 LenY= 621768694 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236398. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.30D-14 1.15D-09 XBig12= 5.28D+02 1.35D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.30D-14 1.15D-09 XBig12= 1.59D+02 1.62D+00. 84 vectors produced by pass 2 Test12= 1.30D-14 1.15D-09 XBig12= 6.99D-01 8.75D-02. 84 vectors produced by pass 3 Test12= 1.30D-14 1.15D-09 XBig12= 7.00D-04 2.56D-03. 76 vectors produced by pass 4 Test12= 1.30D-14 1.15D-09 XBig12= 2.04D-07 5.36D-05. 17 vectors produced by pass 5 Test12= 1.30D-14 1.15D-09 XBig12= 1.86D-11 3.52D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.15D-09 XBig12= 3.23D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 432 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.159 12.403 193.465 -1.326 11.960 118.565 444.749 30.584 391.743 -23.035 43.392 248.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1775.700S 2018-01-22T03:21:11.000+01:00 -100.72341 -100.71866 -88.12248 -18.74998 -14.07695 -14.02356 -10.02958 -10.02204 -9.99186 -9.98982 -9.96235 -9.95649 -9.95383 -9.94530 -9.93925 -9.93894 -9.93795 -9.90409 -9.20238 -9.19764 -7.72357 -7.02809 -7.02351 -7.01447 -7.01407 -7.00966 -7.00922 -5.74695 -5.74153 -5.73305 -0.97186 -0.92670 -0.84679 -0.84265 -0.80764 -0.77623 -0.76294 -0.73839 -0.70467 -0.69393 -0.65275 -0.62281 -0.61585 -0.58441 -0.57858 -0.54767 -0.51493 -0.49559 -0.47990 -0.46789 -0.44208 -0.43283 -0.42758 -0.41021 -0.40805 -0.40641 -0.39254 -0.37650 -0.37572 -0.36905 -0.36372 -0.35564 -0.34943 -0.34523 -0.34235 -0.32797 -0.32179 -0.29570 -0.29111 -0.28948 -0.28288 -0.25110 -0.24710 -0.24418 -0.23435 -0.22370 -0.21241 -0.08919 -0.08117 -0.06993 -0.05513 -0.04863 -0.02312 -0.00870 -0.00036 0.05398 0.05855 0.06792 0.08684 0.09845 0.10779 0.12223 0.12575 0.12831 0.13697 0.14563 0.14727 0.15442 0.16317 0.16438 0.16875 0.19096 0.20522 0.21925 0.22009 0.23328 0.23484 0.24120 0.24601 0.26409 0.26666 0.27065 0.27990 0.29793 0.30582 0.31040 0.31400 0.32118 0.32536 0.33354 0.33678 0.34238 0.34552 0.34990 0.35388 0.36126 0.37062 0.37369 0.38618 0.39606 0.39729 0.40723 0.41814 0.42722 0.43631 0.44341 0.46036 0.47307 0.49594 0.49757 0.50989 0.51693 0.52945 0.53895 0.55938 0.56702 0.58717 0.59065 0.59745 0.61105 0.62267 0.64299 0.64904 0.66351 0.67978 0.69396 0.70261 0.70929 0.72845 0.74693 0.75543 0.77228 0.77926 0.79358 0.81078 0.83110 0.84625 0.85409 0.87928 0.88526 0.90654 0.91373 0.93579 0.96373 0.97579 0.99673 1.00302 1.01161 1.02416 1.05728 1.06662 1.08938 1.11042 1.13410 1.16013 1.21682 1.23296 1.25540 1.27843 1.31553 1.34536 1.41426 1.44728 1.69482 5.11134 5.11547 5.20550 5.85661 5.86750 5.88700 5.89346 5.89624 5.91600 7.42616 8.76235 8.85160 22.24519 22.33163 22.40031 22.48051 22.53166 22.54669 22.58050 22.60367 22.64130 22.65363 22.67246 22.75526 31.43470 31.51125 41.55309 191.68081 217.65753 217.76418 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 28 Cl Cl S O N N C C C C C C C C C C C C H H H H H H H H H H -0.042596 -0.037490 0.243129 -0.247198 -0.350041 -0.012763 0.654614 -0.862274 -0.169745 -0.287675 -0.344422 0.270305 0.108931 -0.203624 -0.219117 -0.391493 -0.097417 -0.765234 0.303939 0.321451 0.275546 0.346833 0.283475 0.261292 0.250810 0.248751 0.248355 0.213658 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 Cl S O N N C C C C C C C C C C C C -0.042596 -0.037490 0.243129 -0.247198 -0.003208 -0.012763 0.654614 -0.236884 -0.169745 -0.287675 -0.068876 0.270305 0.108931 0.079851 0.042175 -0.140684 -0.097417 -0.054470 0.00000 2.44761157e-01 -3.30774288e-01 -1.00901349e+00 2.64159155e+02 1.24028397e+01 1.93464520e+02 -1.32616684e+00 1.19599893e+01 1.18564805e+02 -7.6290 -5.6734 0.0006 0.0018 0.0023 3.6792 14.3334 23.4051 32.9709 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 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|A|A|A 14.2187 23.3309 32.9043 66.9832 97.6357 102.7497 129.8984 147.5109 161.9287 167.6793 189.1586 235.1616 271.5278 294.3924 311.9264 340.1573 368.2553 373.8322 395.3772 401.7567 430.7835 449.4207 494.2764 535.9412 553.6091 613.8793 633.7727 637.3974 638.7464 689.6013 720.5029 728.1593 733.2716 769.0980 818.9568 838.4798 864.7333 881.9665 904.9946 914.6202 968.2916 1002.8291 1027.0310 1047.3043 1070.9405 1081.2484 1122.2546 1134.3891 1184.1159 1219.2220 1228.2601 1247.1290 1265.2674 1270.1509 1356.1208 1367.6220 1380.0885 1401.1295 1416.7774 1438.5632 1449.0838 1460.0843 1463.6711 1508.2215 1567.0583 1571.2265 1592.7421 1640.8086 2985.5221 3049.8542 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