Gaussian 09 GINC-KIMIK2035 CBGUSER 000184643 EM64L-G09RevD.01 13-Oct-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 362.01489999999984 0 1 AuxInfo=1/0/N:15,19,17,14,12,18,20,10,9,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s16;s17;s4s18s19;s12;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8146.inp" -scrdir="/scratch/" chk=000184643.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 000184643 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 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 5 5 5 5 8 8 9 9 9 10 10 11 12 12 14 15 15 15 16 17 17 18 18 19 19 11 13 16 20 6 7 8 15 11 12 10 13 14 16 17 13 14 21 22 23 24 25 18 19 26 20 27 20 28 1.7161 1.7101 1.7207 1.7204 1.445 1.4531 1.7596 1.748 1.3914 1.4012 1.4761 1.4046 1.4042 1.4041 1.4061 1.4042 1.3955 1.1014 1.0921 1.1003 1.1018 1.0974 1.3963 1.396 1.0933 1.3968 1.0919 1.3987 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 11 10 10 13 9 9 16 1 1 8 8 8 14 2 2 9 9 9 12 5 5 5 23 23 24 3 3 10 10 10 19 16 16 20 17 17 20 4 4 18 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 15 8 15 15 11 12 12 13 14 14 16 17 17 8 13 13 14 21 21 9 11 11 12 22 22 23 24 25 24 25 25 10 18 18 19 26 26 20 27 27 20 28 28 18 19 19 119.7129 108.4597 108.9598 106.6511 108.5734 103.2361 123.9978 117.0314 118.9413 120.5157 120.7067 118.7768 120.9748 120.3953 118.63 121.858 117.6139 120.5279 121.0112 119.5116 119.4756 120.0467 119.4367 120.5162 120.2228 119.7237 120.0532 113.1987 112.269 113.9618 104.9965 106.6086 105.0481 119.4452 118.5941 121.96 120.574 119.6139 119.8121 117.763 121.0593 121.1776 119.0562 120.4871 120.4564 118.8696 119.1145 122.0159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 15 15 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 11 11 13 13 14 14 10 10 14 14 10 10 13 13 9 9 17 17 9 9 16 16 1 1 8 8 8 8 21 21 3 3 10 10 10 10 26 26 16 16 27 27 17 17 28 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 1 13 1 13 14 21 14 21 16 17 16 17 2 11 2 11 12 22 12 22 3 18 3 18 19 26 19 26 2 9 2 9 9 22 9 22 20 27 20 27 20 28 20 28 4 19 4 19 4 18 4 18 43.3329 -134.6677 173.5173 -4.4833 -72.1596 109.8398 -45.5912 73.0754 -167.6492 -177.5288 -58.8622 60.4132 69.5433 -171.7901 -52.5147 1.5345 -178.6376 179.4993 -0.6728 178.8293 -0.6966 0.7234 -178.8024 121.1339 -58.8343 -59.1894 120.8424 -0.4226 179.8348 179.8945 0.1519 -179.787 0.0347 -0.1048 179.7169 -0.1933 -179.8889 179.7754 0.0799 -179.8266 0.1193 0.2045 -179.8496 0.3331 -179.9228 -179.502 0.2422 -0.3364 179.8426 179.1896 -0.6314 -179.9395 -0.0275 -0.2415 179.6706 -0.315 179.8903 179.7392 -0.0554 -179.8709 0.1265 0.2172 -179.7854 -179.855 0.1477 -0.0603 179.9423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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= 12246 NPrTT= 59092 LenC2= 9828 LenP2D= 29711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.73D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.01007 0.01079 0.01676 0.01746 0.01779 0.02034 0.02043 0.02062 0.02082 0.02084 0.02101 0.02116 0.02120 0.02124 0.02133 0.02134 0.02148 0.02242 0.02723 0.02992 0.06488 0.06958 0.08117 0.08891 0.11432 0.12804 0.15364 0.15937 0.15988 0.16000 0.16005 0.16006 0.16083 0.16603 0.18936 0.20923 0.22444 0.22747 0.24490 0.24717 0.24827 0.24986 0.24997 0.25100 0.25174 0.25811 0.25982 0.26846 0.28368 0.28755 0.29453 0.33510 0.33529 0.33580 0.33714 0.33917 0.34155 0.34448 0.34505 0.34586 0.34662 0.34991 0.35525 0.41714 0.41925 0.42695 0.42854 0.45229 0.45362 0.45472 0.45907 0.46104 0.46620 0.47414 0.48857 0.56880 0.96427 RFO step: Lambda=-1.79223555D-07. 1 2 0.00075270 0.00000053 0.00000047 0.00000008 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 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 3.42044 3.42283 3.44513 3.43310 3.07455 3.09331 3.65635 3.61277 2.65231 2.65211 2.82552 2.68564 2.68051 2.67694 2.68531 2.67670 2.65899 2.07154 2.06679 2.07426 2.07702 2.07569 2.66305 2.66288 2.06820 2.65898 2.06421 2.66195 2.06541 2.10497 1.92882 1.90109 1.81352 1.86490 1.83065 2.16473 1.98915 2.12773 2.13327 2.08433 2.06520 2.14521 2.09353 2.04370 2.11351 2.09929 2.07032 2.07398 2.07165 2.13747 2.08705 2.08377 2.11197 2.11715 2.07325 2.09275 1.86941 1.82158 1.85908 1.96464 1.97827 1.95805 2.10061 2.04229 2.14002 2.12802 2.07299 2.08217 2.05927 2.10760 2.11631 2.06865 2.10806 2.10647 2.07205 2.08442 2.12671 0.86826 -2.21389 -3.13306 0.06798 -1.17804 2.02300 -0.94972 1.13700 -3.07178 3.03355 -1.16292 0.91149 1.11544 -3.08103 -1.00663 0.07793 -3.07639 -3.12765 0.00121 3.08328 -0.04474 -0.00028 -3.12830 2.04006 -1.14427 -1.13198 1.96687 -0.06737 3.10460 3.10436 -0.00686 -3.10449 0.02885 0.00784 3.14118 -0.06697 3.10036 3.11623 0.00037 -3.09781 0.03877 0.00348 3.14005 0.02015 3.13142 -3.10882 0.00245 -0.00436 -3.13761 3.12312 -0.01013 -3.12113 0.01525 -0.00447 3.13191 -0.00304 3.13700 -3.13959 0.00045 -3.13910 0.00495 0.00773 -3.13140 -3.14044 -0.00132 0.00270 -3.14136 -0.00008 -0.00008 -0.00002 -0.00002 -0.00002 -0.00008 0.00019 0.00007 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00002 0.00009 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00028 0.00004 0.00003 -0.00003 -0.00017 0.00150 0.00061 -0.00003 -0.00010 0.00000 0.00013 0.00003 0.00000 0.00010 0.00021 0.00004 -0.00004 0.00000 0.00004 0.00001 0.00005 0.00006 0.00004 -0.00003 0.00008 -0.00003 -0.00004 0.00001 0.00016 0.00009 -0.00001 -0.00009 0.00026 -0.00050 0.00014 -0.00034 0.00022 0.00001 0.00000 -0.00001 0.00011 -0.00005 -0.00006 -0.00003 0.00014 -0.00011 -0.00012 0.00021 -0.00009 0.00004 0.00000 -0.00005 0.00008 -0.00002 -0.00006 -0.00045 0.00002 -0.00022 0.00017 0.00016 0.00024 -0.00003 -0.00003 0.00006 0.00001 -0.00002 0.00000 -0.00002 0.00006 -0.00003 0.00004 0.00007 -0.00011 0.00006 -0.00004 -0.00002 0.00033 0.00004 0.00052 0.00023 0.00058 0.00030 -0.00149 -0.00149 -0.00131 -0.00187 -0.00188 -0.00169 -0.00166 -0.00167 -0.00148 -0.00076 -0.00019 -0.00047 0.00009 0.00002 0.00021 -0.00026 -0.00006 0.00061 0.00040 0.00043 0.00022 -0.00036 -0.00022 -0.00019 -0.00004 0.00004 -0.00017 -0.00013 -0.00034 -0.00022 -0.00021 -0.00001 0.00000 0.00019 0.00000 0.00000 -0.00019 0.00076 0.00062 0.00020 0.00006 0.00028 0.00049 0.00007 0.00029 -0.00001 0.00004 -0.00002 0.00003 0.00003 -0.00011 0.00022 0.00008 0.00008 0.00005 0.00003 0.00000 -0.00009 -0.00005 0.00005 0.00009 -0.00007 -0.00007 -0.00008 -0.00009 -0.00006 -0.00010 0.00023 0.00006 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00006 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00005 0.00000 -0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00005 -0.00007 0.00000 0.00007 -0.00005 -0.00001 0.00006 0.00003 -0.00004 0.00001 0.00005 0.00000 -0.00005 -0.00003 0.00000 0.00003 0.00005 -0.00004 -0.00001 -0.00004 0.00002 0.00002 0.00003 0.00001 -0.00006 -0.00002 0.00001 0.00003 0.00010 -0.00004 -0.00007 0.00002 0.00000 -0.00002 0.00008 -0.00006 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00004 -0.00004 -0.00036 -0.00034 -0.00040 -0.00037 -0.00038 -0.00035 -0.00041 -0.00041 -0.00041 -0.00034 -0.00034 -0.00033 -0.00035 -0.00036 -0.00035 0.00011 -0.00036 0.00008 -0.00039 0.00027 -0.00002 0.00029 0.00000 0.00006 0.00030 0.00002 0.00026 0.00004 -0.00010 0.00008 -0.00006 0.00000 0.00017 -0.00004 0.00013 -0.00015 0.00020 -0.00037 -0.00003 -0.00015 -0.00007 0.00007 0.00015 -0.00034 -0.00019 0.00013 0.00027 -0.00007 -0.00025 0.00023 0.00005 0.00033 0.00017 -0.00001 -0.00016 -0.00008 0.00008 -0.00016 0.00000 -0.00015 0.00000 0.00000 0.00015 0.00020 0.00005 0.00004 -0.00011 -0.00037 -0.00035 -0.00003 -0.00006 -0.00009 -0.00027 0.00173 0.00067 -0.00005 -0.00010 0.00001 0.00011 0.00002 0.00006 0.00008 0.00023 0.00006 -0.00003 0.00000 0.00003 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00006 -0.00001 0.00001 0.00001 0.00012 0.00012 -0.00004 -0.00010 0.00026 -0.00045 0.00007 -0.00035 0.00029 -0.00005 0.00000 0.00005 0.00014 -0.00009 -0.00005 0.00002 0.00014 -0.00016 -0.00015 0.00021 -0.00006 0.00009 -0.00003 -0.00006 0.00004 0.00000 -0.00003 -0.00042 0.00003 -0.00028 0.00015 0.00017 0.00027 0.00007 -0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00001 -0.00005 0.00004 0.00004 -0.00007 0.00007 -0.00001 -0.00006 -0.00003 -0.00029 0.00012 -0.00014 0.00021 -0.00006 -0.00190 -0.00190 -0.00171 -0.00221 -0.00222 -0.00203 -0.00201 -0.00202 -0.00183 -0.00065 -0.00056 -0.00039 -0.00030 0.00028 0.00019 0.00003 -0.00006 0.00068 0.00070 0.00046 0.00048 -0.00032 -0.00032 -0.00010 -0.00010 0.00004 0.00000 -0.00017 -0.00021 -0.00037 -0.00001 -0.00039 -0.00003 0.00004 -0.00006 0.00007 -0.00004 0.00042 0.00042 0.00033 0.00033 0.00021 0.00024 0.00030 0.00034 0.00032 0.00021 -0.00002 -0.00013 -0.00005 -0.00003 0.00006 0.00008 -0.00007 0.00004 0.00004 0.00015 0.00011 -0.00001 0.00009 -0.00003 3.42007 3.42248 3.44509 3.43303 3.07445 3.09305 3.65808 3.61345 2.65226 2.65201 2.82554 2.68575 2.68053 2.67700 2.68539 2.67692 2.65905 2.07151 2.06679 2.07428 2.07703 2.07571 2.66310 2.66289 2.06819 2.65905 2.06421 2.66197 2.06542 2.10508 1.92894 1.90105 1.81342 1.86516 1.83020 2.16480 1.98880 2.12802 2.13322 2.08432 2.06525 2.14535 2.09343 2.04365 2.11353 2.09943 2.07016 2.07383 2.07186 2.13742 2.08714 2.08374 2.11191 2.11718 2.07325 2.09272 1.86898 1.82161 1.85880 1.96480 1.97843 1.95832 2.10067 2.04222 2.14001 2.12805 2.07297 2.08216 2.05932 2.10759 2.11626 2.06868 2.10810 2.10640 2.07212 2.08442 2.12664 0.86823 -2.21419 -3.13293 0.06784 -1.17783 2.02294 -0.95162 1.13509 -3.07349 3.03134 -1.16514 0.90946 1.11342 -3.08305 -1.00846 0.07728 -3.07695 -3.12804 0.00091 3.08356 -0.04456 -0.00025 -3.12836 2.04074 -1.14358 -1.13152 1.96735 -0.06769 3.10428 3.10425 -0.00696 -3.10444 0.02886 0.00767 3.14098 -0.06734 3.10035 3.11584 0.00034 -3.09777 0.03870 0.00354 3.14001 0.02057 3.13185 -3.10849 0.00279 -0.00416 -3.13737 3.12343 -0.00979 -3.12081 0.01546 -0.00449 3.13178 -0.00309 3.13697 -3.13953 0.00053 -3.13917 0.00499 0.00777 -3.13125 -3.14033 -0.00133 0.00279 -3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000025 0.004051 0.000753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.062338e-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 4 5 5 5 5 8 8 9 9 9 10 10 11 12 12 14 15 15 15 16 17 17 18 18 19 19 11 13 16 20 6 7 8 15 11 12 10 13 14 16 17 13 14 21 22 23 24 25 18 19 26 20 27 20 28 1.81 1.8113 1.8231 1.8167 1.627 1.6369 1.9349 1.9118 1.4035 1.4034 1.4952 1.4212 1.4185 1.4166 1.421 1.4164 1.4071 1.0962 1.0937 1.0976 1.0991 1.0984 1.4092 1.4091 1.0944 1.4071 1.0923 1.4086 1.093 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 6 6 6 7 7 8 5 5 11 10 10 13 9 9 16 1 1 8 8 8 14 2 2 9 9 9 12 5 5 5 23 23 24 3 3 10 10 10 19 16 16 20 17 17 20 4 4 18 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 15 8 15 15 11 12 12 13 14 14 16 17 17 8 13 13 14 21 21 9 11 11 12 22 22 23 24 25 24 25 25 10 18 18 19 26 26 20 27 27 20 28 28 18 19 19 120.6056 110.513 108.9246 103.9068 106.8508 104.8887 124.0298 113.9697 121.9101 122.2273 119.4231 118.3274 122.9114 119.9502 117.0956 121.0952 120.2804 118.6204 118.8303 118.6967 122.4682 119.5792 119.3914 121.0069 121.3036 118.7887 119.906 107.1093 104.3688 106.5173 112.5659 113.3464 112.1882 120.3558 117.0148 122.6139 121.9264 118.7734 119.2996 117.9872 120.7565 121.2556 118.5247 120.7832 120.692 118.7198 119.4287 121.8514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 7 7 15 15 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 11 11 13 13 14 14 10 10 14 14 10 10 13 13 9 9 17 17 9 9 16 16 1 1 8 8 8 8 21 21 3 3 10 10 10 10 26 26 16 16 27 27 17 17 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 1 13 1 13 14 21 14 21 16 17 16 17 2 11 2 11 12 22 12 22 3 18 3 18 19 26 19 26 2 9 2 9 9 22 9 22 20 27 20 27 20 28 20 28 4 19 4 19 4 18 4 49.7475 -126.8467 -179.511 3.8948 -67.4967 115.9091 -54.415 65.145 -176.0002 173.8097 -66.6303 52.2245 63.9098 -176.5302 -57.6754 4.4652 -176.2641 -179.2013 0.0694 176.659 -2.5636 -0.016 -179.2386 116.8871 -65.562 -64.8576 112.6933 -3.8598 177.8806 177.8665 -0.393 -177.8739 1.6533 0.4494 179.9766 -3.8371 177.6378 178.5466 0.0214 -177.4914 2.2211 0.1991 179.9116 1.1546 179.4173 -178.1222 0.1405 -0.25 -179.772 178.9417 -0.5803 -178.8277 0.8736 -0.2562 179.445 -0.1742 179.737 -179.8852 0.026 -179.8572 0.2835 0.4431 -179.4162 -179.9339 -0.0756 0.1548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.01489999999984 AuxInfo=1/0/N:15,19,17,14,12,18,20,10,9,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s16;s17;s4s18s19;s12;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040229 0.000000 6.367070 4.851282 0.000000 9.309556 6.451981 5.366744 0.000000 3.281367 5.474651 6.510300 10.567660 0.000000 3.031001 5.611862 7.574102 11.141120 1.444970 0.000000 4.684357 6.562074 6.739172 11.000250 1.453109 2.506175 0.000000 2.720610 3.991897 4.975026 8.811205 1.759638 2.606615 2.583253 0.000000 3.992615 2.702298 3.018669 5.986993 4.581342 5.244920 5.137012 2.824228 0.000000 5.169012 3.017551 2.703305 4.510934 6.057116 6.683625 6.561891 4.300279 1.476059 0.000000 1.716092 2.693761 4.915121 8.194358 2.787566 3.143319 3.897018 1.391432 2.438765 3.791719 0.000000 4.006879 4.492835 4.174772 8.187054 2.702028 3.739934 2.818417 1.401231 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9.018370 2.789141 1.396001 2.445126 0.000000 7.681959 4.942930 3.973002 1.720394 8.847369 9.435601 9.299100 7.090821 4.266604 2.790546 6.498077 6.489700 5.125227 5.127269 9.453963 2.391156 2.408667 1.396758 1.398671 0.000000 4.886646 5.594135 4.707707 8.912316 2.810289 3.977650 2.342359 2.167230 3.421937 4.663487 3.403564 1.101367 3.884159 2.161669 3.853697 5.204517 5.678878 6.528720 6.909836 7.254177 0.000000 5.600834 4.866063 2.885637 6.531290 4.861110 5.836512 4.778598 3.421259 2.164514 2.718382 3.885729 2.160215 3.409441 1.092125 5.732171 3.015010 3.795298 4.205919 4.792130 4.939563 2.484393 0.000000 2.898239 5.424058 6.883137 11.098702 2.404468 2.825482 3.563126 3.069959 5.384676 6.749519 3.271300 4.233189 4.516287 5.255146 1.100329 7.415091 7.635054 8.757259 8.943451 9.421765 4.615192 6.200062 0.000000 4.405474 6.925485 7.677883 12.239759 2.393530 3.006490 2.897006 3.745314 6.374913 7.803587 4.471554 4.622009 5.762411 5.875715 1.101772 8.401767 8.773302 9.785946 10.107169 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-0.00878 0.01889 0.02569 0.07483 -0.00314 -0.00456 0.00420 -0.00473 -0.03908 -0.02402 0.02295 -0.00517 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22401 0.97491 1.00890 1.09570 0.91844 1.79912 1.78771 1.80176 0.22685 0.22792 0.22721 0.88613 0.73945 0.91277 0.80368 0.60296 0.93071 0.74383 1.22402 0.97482 1.00880 1.09477 0.91703 1.79990 1.78711 1.80181 0.22681 0.22791 0.22721 0.89578 0.73248 0.91339 0.82124 0.58625 0.93263 0.74382 1.22404 0.97460 1.00927 1.09037 0.92498 1.79960 1.79922 1.79013 0.22690 0.22744 0.22786 0.89069 0.88028 0.76847 0.84772 0.88243 0.66694 0.74382 1.22404 0.97441 1.00986 1.08932 0.92448 1.78295 1.80246 1.80350 0.22823 0.22738 0.22687 0.67936 0.91938 0.93741 0.51046 0.95409 0.94851 0.74088 1.22761 0.97442 1.00678 1.14896 0.40095 1.79984 1.80074 1.80027 0.20844 0.20723 0.20802 0.74933 0.76211 0.75482 0.47074 0.22925 0.37567 1.13254 0.85906 0.95606 1.03051 1.19091 1.13586 1.08532 0.42785 0.39049 0.34780 1.13252 0.85908 0.95523 1.02287 1.22051 0.95319 1.24047 0.46090 0.25805 0.47578 1.17419 0.81379 0.73470 0.57654 0.88260 0.93237 0.86147 -0.06036 -0.00386 0.24595 1.17431 0.81377 0.75494 0.39011 0.91770 0.91785 0.78383 -0.14244 -0.32469 0.22043 1.17426 0.81381 0.74878 0.38287 0.90456 0.83845 0.89532 -0.13815 0.15517 -0.21961 1.17429 0.81377 0.73547 0.68739 0.90668 0.85724 0.84978 -0.06491 -0.05145 0.22777 1.17436 0.81399 0.75221 0.55979 0.92990 0.94618 0.74587 -0.04981 0.16234 0.21053 1.17429 0.81373 0.73631 0.70796 0.91276 0.84474 0.86064 0.06514 0.02015 0.25694 1.17436 0.81395 0.75336 0.54717 0.92878 0.93484 0.76242 0.07884 0.14366 0.22752 1.17407 0.81425 0.72648 0.77178 0.96550 0.96279 0.87076 0.24321 0.19513 0.10848 1.17435 0.81377 0.74494 0.69936 0.93139 0.83702 0.83368 0.09337 0.21634 0.02498 1.17438 0.81396 0.75590 0.53742 0.93040 0.78426 0.90384 0.04937 0.21687 0.16421 1.17432 0.81401 0.74859 0.50905 0.90870 0.81949 0.91224 0.02600 0.18744 0.11245 1.17434 0.81407 0.75153 0.51116 0.92369 0.80845 0.90314 0.02465 0.20290 0.10707 1.17438 0.81397 0.75559 0.61651 0.80231 0.85331 0.94167 -0.06729 0.20794 0.04680 0.50247 0.19592 0.51359 0.20592 0.49656 0.22379 0.49737 0.19624 0.49951 0.22805 0.51407 0.21258 0.50797 0.21073 0.51197 0.22471 3.2263 -0.6553 -2.7660 4.2999 -167.5963 -153.7320 -146.6298 8.0926 21.5864 -1.5722 -11.6103 2.2540 9.3562 8.0926 21.5864 -1.5722 53.7358 18.7291 8.3219 25.5880 -37.0920 -99.4444 12.1038 4.8662 1.7217 -13.7756 -11139.0322 -1565.4848 -904.0183 151.8513 508.8159 3.7848 223.5911 98.1560 211.2760 -2181.9190 -1851.8420 -421.2357 51.2177 18.5142 -44.2486 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 0 362.01489999999984 AuxInfo=1/0/N:15,19,17,14,12,18,20,10,9,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s16;s17;s4s18s19;s12;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.218238 0.000000 6.536218 4.863718 0.000000 9.683469 6.714656 5.529420 0.000000 3.423760 5.744893 6.848614 10.876393 0.000000 3.371779 6.042649 8.070649 11.544918 1.626980 0.000000 4.984864 6.909580 7.016115 11.231433 1.636911 2.835201 0.000000 2.805382 4.094102 5.140429 8.960212 1.934856 2.932057 2.818788 0.000000 4.135921 2.800330 3.167706 6.144356 4.749317 5.542289 5.308321 2.820891 0.000000 5.354462 3.129516 2.817903 4.650167 6.240667 6.986995 6.722875 4.315304 1.495203 0.000000 1.810020 2.793799 5.042098 8.413846 2.958559 3.494480 4.155633 1.403540 2.469829 3.851592 0.000000 4.123327 4.635149 4.426771 8.326464 2.814182 3.970735 2.916205 1.403436 2.462910 3.819512 2.453968 0.000000 2.804994 1.811285 4.133326 7.024877 4.255856 4.821582 5.226750 2.425037 1.421179 2.553775 1.416447 2.824343 0.000000 4.634090 4.111150 3.368037 6.930873 4.149937 5.168153 4.306167 2.419504 1.418467 2.516244 2.824148 1.407076 2.438220 0.000000 3.595798 6.187139 7.168240 11.705743 1.911797 2.884375 2.854605 3.049512 5.637319 7.093485 3.665449 4.013253 4.964002 5.216965 0.000000 6.384453 4.091392 1.823083 4.087037 7.124851 8.067972 7.453804 5.232033 2.558120 1.416574 4.883138 4.575353 3.645534 3.234808 7.776752 0.000000 5.865817 3.344940 4.118869 4.098822 7.037888 7.519515 7.600662 5.161599 2.525148 1.421003 4.556752 4.777986 3.242386 3.554530 8.057393 2.420670 0.000000 7.623408 5.005463 2.764681 2.781548 8.509214 9.399508 8.812711 6.606964 3.859191 2.478808 6.197470 5.924238 4.885858 4.546845 9.181023 1.409227 2.824424 0.000000 7.186425 4.404599 4.634387 2.792763 8.433027 8.923194 8.936409 6.547655 3.832530 2.474420 5.937256 6.080915 4.585174 4.778644 9.422424 2.812170 1.409136 2.460911 0.000000 7.948245 5.112510 4.075929 1.816716 9.063456 9.752986 9.454061 7.144658 4.327753 2.833463 6.616406 6.542268 5.240552 5.157666 9.900090 2.413880 2.421929 1.407074 1.408645 0.000000 4.960791 5.730672 5.019075 9.050757 2.833649 4.100827 2.306571 2.156102 3.468796 4.713991 3.431213 1.096213 3.919939 2.199460 4.102148 5.339427 5.666468 6.645503 6.911439 7.311400 0.000000 5.727778 4.968297 3.190123 6.591532 4.981243 6.052044 4.832932 3.413798 2.168512 2.701858 3.917833 2.170385 3.426936 1.093696 6.072782 3.089886 3.705684 4.249692 4.718191 4.918195 2.540975 0.000000 2.851806 5.636056 7.246748 11.570500 2.468710 3.036596 3.763328 3.214770 5.595210 7.009403 3.390027 4.402705 4.685684 5.451912 1.097650 7.744752 7.899865 9.122088 9.255372 9.778829 4.732204 6.411061 0.000000 4.454000 7.223822 8.190958 12.761172 2.430213 3.079109 3.055372 3.974452 6.663729 8.134677 4.669344 4.867729 6.006998 6.153500 1.099114 8.829423 9.073382 10.236907 10.450154 10.951747 4.780106 6.958456 1.827244 0.000000 4.120392 6.261976 6.516212 11.373608 2.460794 3.779323 2.970599 3.147173 5.450155 6.844647 3.850569 3.824880 4.967521 4.940573 1.098407 7.345474 7.949369 8.743857 9.263734 9.591467 3.852842 5.696480 1.834916 1.823843 0.000000 5.434395 3.180917 4.987604 4.958952 6.706640 6.966241 7.373625 4.935279 2.715527 2.171231 4.270026 4.730493 3.104669 3.717194 7.857160 3.413800 1.094444 3.918867 2.166316 3.414101 5.633829 4.043488 7.659396 8.828461 7.897610 0.000000 8.454263 5.884747 2.878781 2.922212 9.245224 10.240660 9.465689 7.379828 4.737089 3.464839 7.032169 6.640425 5.767802 5.296003 9.796269 2.180259 3.916724 1.092335 3.452735 2.183579 7.286146 4.900637 9.768807 10.847254 9.261251 5.011167 0.000000 7.758626 4.973696 5.727219 2.930434 9.128978 9.465369 9.675067 7.293638 4.705251 3.464009 6.632511 6.892253 5.322366 5.650287 10.203052 3.905130 2.180985 3.449274 1.092966 2.179576 7.716244 5.610293 9.998392 11.210483 10.124831 2.504149 4.354326 0.000000 0.4796230 0.1014814 0.0932127 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= 237 237 237 237 237 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 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= 12246 NPrTT= 59092 LenC2= 9666 LenP2D= 29054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.54D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 236 236 236 236 236 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2886.76696897994 -2886.69056076547 0.076408214467 -2887.21876057672 -0.528199811250 -2887.18608317373 0.032677402986 -2887.38529425960 -0.199211085861 -2887.40127616266 -0.015981903060 -2887.40600143860 -0.004725275939 -2887.40649326669 -0.000491828096 -2887.40656129694 -0.000068030245 -2887.40656339156 -0.000002094621 -2887.40664174021 -0.000078348658 -2887.40664168330 0.000000056918 -2887.40664173546 -0.000000052162 -2887.40664233229 -0.000000596831 -2887.40664235852 -0.000000026233 -2887.40664236003 -0.000000001509 -2887.40664236009 -0.000000000061 -2887.40664236009 0.000000000005 -2887.40664236013 -0.000000000045 -2887.40664236 19 2.880653720365e+03 -1.130626728101e+04 3.300327434074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795310. IVT= 218286 IEndB= 218286 NGot= 939524096 MDV= 398215955 LenX= 398215955 LenY= 398149978 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26932186e+00 -2.57805601e-01 -1.08823588e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.027060686 -0.040423756 0.002515470 0.022330019 -0.045028069 0.002326169 -0.017107847 0.017974166 -0.041845321 0.046005322 -0.002086967 0.000682101 0.060839723 -0.044378133 -0.087271845 -0.078156767 -0.108526321 0.141601366 -0.032972649 0.180916672 -0.003034590 0.053965919 0.005134660 -0.002931613 0.003961255 0.001683203 0.001367387 -0.004930758 0.000790478 0.002417694 0.013078682 0.015539473 -0.002020080 -0.004495454 0.017503848 -0.002310054 -0.013245885 0.032571484 -0.000142683 -0.001247689 0.003932886 0.001414830 -0.023208628 -0.030528150 -0.069353399 0.013867941 -0.009242356 0.023788669 -0.000760652 -0.001125077 0.005425980 0.002889811 0.001563414 -0.003481099 0.000733245 -0.004117981 0.008969687 -0.024381731 0.001138464 -0.000675105 -0.000882393 -0.004901869 0.000463408 0.000281717 0.000136842 0.000638934 0.004427326 -0.000244141 0.007766886 -0.001796375 0.005156435 0.009426102 0.006084750 0.006044622 0.003442450 0.000167914 0.000575296 0.000365189 0.000295922 0.000196798 -0.000520035 0.001317969 -0.000255920 0.000973501 0.180916672 0.035795782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2887.50309959962 -2887.50310441334 -0.000004813720 -2887.50310147405 0.000002939290 -2887.50310483455 -0.000003360504 -2887.50310494417 -0.000000109612 -2887.50310494989 -0.000000005722 -2887.50310495114 -0.000000001256 -2887.50310495132 -0.000000000175 -2887.50310495128 0.000000000035 -2887.50310495 9 2.878162355659e+03 -1.113231209792e+04 3.215193864020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795310. IVT= 218286 IEndB= 218286 NGot= 939524096 MDV= 398215955 LenX= 398215955 LenY= 398149978 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -100.742147 -100.736516 -100.729448 -100.725611 -88.305806 -18.770782 -18.770046 -10.018680 -10.012780 -10.002022 -9.998016 -9.985076 -9.975933 -9.966114 -9.959783 -9.954707 -9.954169 -9.953238 -9.951022 -9.947668 -9.220969 -9.215394 -9.208407 -9.204579 -7.897618 -7.047290 -7.041620 -7.034300 -7.032934 -7.032094 -7.030496 -7.027455 -7.026525 -7.020491 -7.019900 -7.016589 -7.016110 -5.917282 -5.915679 -5.914858 -0.977535 -0.884344 -0.870733 -0.850435 -0.817436 -0.809648 -0.801600 -0.778150 -0.746214 -0.726591 -0.708498 -0.704112 -0.689421 -0.630997 -0.595410 -0.586264 -0.581608 -0.557137 -0.511563 -0.488143 -0.485140 -0.465888 -0.453186 -0.440300 -0.438090 -0.436422 -0.433939 -0.425378 -0.417859 -0.411909 -0.403030 -0.391070 -0.389592 -0.384322 -0.367982 -0.360412 -0.358642 -0.335322 -0.327552 -0.327406 -0.315560 -0.304150 -0.296112 -0.289088 -0.288551 -0.271300 -0.258587 -0.256801 -0.254077 -0.247655 -0.245730 -0.242337 -0.239709 -0.108621 -0.098832 -0.086872 -0.078156 -0.072920 -0.065214 -0.054980 -0.027571 -0.020658 -0.014652 -0.012209 0.003698 0.050303 0.060547 0.081629 0.093614 0.098750 0.117916 0.124459 0.130142 0.132289 0.133916 0.144732 0.168236 0.176221 0.182074 0.190962 0.198416 0.207771 0.216007 0.230523 0.238436 0.250794 0.252506 0.263514 0.274221 0.290809 0.297614 0.301831 0.308298 0.313329 0.319494 0.324517 0.331600 0.336282 0.341114 0.345139 0.350703 0.359932 0.362828 0.374063 0.377253 0.384951 0.387957 0.401570 0.407379 0.416320 0.423710 0.432315 0.455362 0.456927 0.464806 0.485347 0.489972 0.496508 0.513989 0.524096 0.533590 0.540677 0.564789 0.570665 0.574118 0.590464 0.596812 0.606737 0.629136 0.639141 0.646329 0.662444 0.672208 0.676565 0.681067 0.692697 0.699109 0.726513 0.728925 0.736393 0.743892 0.746031 0.761736 0.779342 0.784269 0.789995 0.810660 0.819007 0.857945 0.873022 0.876383 0.896025 0.904785 0.916713 0.940565 0.943231 0.967938 0.985099 0.990251 1.017006 1.030164 1.035271 1.064281 1.084348 1.094706 1.132514 1.150838 1.165235 1.181590 1.208683 1.228608 1.299250 1.364237 1.389728 1.409735 1.535357 5.052403 5.078471 5.105004 5.844772 5.847149 5.853316 5.864456 5.867441 5.879970 5.882928 5.888263 5.888559 5.894141 5.918587 5.963548 7.355043 8.747852 8.771493 8.846841 8.916711 22.197812 22.374935 22.487585 22.499077 22.523035 22.539145 22.562801 22.618091 22.641972 22.649124 22.660969 22.743805 22.754123 41.404479 41.439105 191.600750 217.641240 217.672391 217.759574 217.833643 137.016796 137.016802 137.016838 137.016876 121.098164 29.119336 29.119127 15.955283 15.955039 15.955449 15.956516 15.953091 15.953894 15.953694 15.953983 15.953858 15.954071 15.953710 15.954511 15.954652 21.398429 21.398363 21.398223 21.398147 18.406245 20.478709 20.478728 20.479041 20.497782 20.498551 20.478925 20.497670 20.498381 20.497496 20.497837 20.497654 20.497835 17.468888 17.474471 17.475947 2.586622 2.844194 1.857377 1.862063 2.443695 2.710873 2.207062 2.424495 2.180740 1.900366 1.932445 2.160146 1.969696 2.054193 1.639893 1.881697 1.970660 1.808855 1.418602 1.668266 1.407724 1.383990 1.890883 1.814311 1.820481 1.508442 1.522192 1.750927 1.517484 1.521901 1.354410 1.430409 2.087844 1.563497 1.740012 1.583578 1.808446 1.777001 1.936957 1.643067 2.222903 1.894792 2.355967 2.408966 2.481936 1.775661 2.189084 1.663432 1.812437 2.229830 2.036512 2.084276 2.210873 2.174974 2.374609 1.635874 1.527449 1.786196 2.882712 2.715691 2.688946 2.671886 2.765702 3.011159 2.745927 1.944865 1.897848 1.310055 1.328847 1.259275 1.257023 1.102804 1.505806 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16.522121 16.532478 16.532564 16.555699 16.562719 16.571308 16.515752 16.505432 29.758095 34.832536 34.855244 34.902107 34.928642 57.407738 57.403304 57.407432 57.395286 57.408042 57.405570 57.408607 57.404479 57.394171 57.393575 57.397958 57.382452 57.387650 105.858263 105.853744 495.374867 561.876861 561.914360 562.003281 562.095301 2.878162355659D+03 PT3688.900S 2017-10-13T19:06:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H 0.087940 0.084212 0.025249 0.013469 1.133922 -0.556406 -0.578588 -0.157395 0.494184 0.444534 -0.136037 -0.245359 -0.392661 -0.364890 -0.832447 -0.369202 -0.330602 -0.212279 -0.220986 -0.145196 0.301611 0.280490 0.279653 0.306383 0.272440 0.273347 0.281301 0.263313 0.00000 -18.77078 -18.77005 -10.01868 -10.01278 -10.00202 -9.99802 -9.98508 -9.97593 -9.96611 -9.95978 -9.95471 -9.95417 -9.95324 -9.95102 -9.94767 -9.22097 -9.21539 -9.20841 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22398 0.97523 1.00921 1.09782 0.92172 1.79695 1.78755 1.80245 0.22740 0.22835 0.22742 0.85368 0.73156 0.91839 0.81137 0.65658 0.95449 0.74385 1.22399 0.97513 1.00931 1.09651 0.92284 1.79928 1.78553 1.80228 0.22722 0.22853 0.22746 0.88344 0.70565 0.91581 0.85011 0.61882 0.95435 0.74384 1.22400 0.97488 1.00979 1.09148 0.93001 1.80013 1.80035 1.78683 0.22726 0.22772 0.22857 0.89247 0.89021 0.72062 0.89164 0.92639 0.65815 0.74384 1.22401 0.97472 1.01020 1.09098 0.92751 1.78151 1.80259 1.80327 0.22887 0.22768 0.22718 0.65404 0.91747 0.93096 0.54913 0.97201 0.96287 0.74103 1.22739 0.97755 1.00564 1.13341 0.61018 1.79709 1.79694 1.79740 0.20983 0.20830 0.20902 0.69440 0.70738 0.70557 0.51644 0.31776 0.41958 1.13289 0.85889 0.98085 1.02379 1.15718 1.10884 0.98653 0.46338 0.44226 0.36516 1.13286 0.85891 0.97849 1.01596 1.22074 0.80658 1.23443 0.50342 0.27906 0.51693 1.17444 0.81382 0.73763 0.62842 0.80667 0.92177 0.83528 0.00303 -0.09928 0.24156 1.17436 0.81383 0.75387 0.42118 0.90701 0.90669 0.78368 -0.14153 -0.30483 0.23019 1.17431 0.81386 0.74886 0.41830 0.89570 0.82550 0.89218 -0.14887 0.17834 -0.22013 1.17440 0.81386 0.73144 0.73125 0.87961 0.83115 0.84470 -0.07261 -0.05407 0.23553 1.17438 0.81401 0.75568 0.55677 0.92252 0.95037 0.74376 -0.03663 0.15542 0.21250 1.17445 0.81378 0.73457 0.75587 0.88961 0.80761 0.84518 0.03109 0.01884 0.25283 1.17440 0.81396 0.75554 0.55452 0.92186 0.93114 0.75537 0.07860 0.13903 0.22765 1.17432 0.81424 0.73632 0.79031 0.94219 0.94644 0.79548 0.22070 0.18968 0.12041 1.17449 0.81379 0.74173 0.74266 0.91602 0.82573 0.78886 0.07388 0.22843 0.01021 1.17441 0.81398 0.75652 0.54663 0.92306 0.77704 0.90415 0.05884 0.22147 0.14643 1.17435 0.81403 0.75132 0.51946 0.90409 0.80814 0.91551 0.02414 0.19871 0.09486 1.17437 0.81409 0.75354 0.51971 0.91309 0.79540 0.91217 0.01568 0.20566 0.11398 1.17451 0.81398 0.75155 0.65563 0.76120 0.83803 0.93310 -0.04925 0.21213 0.01150 0.50025 0.18266 0.51174 0.21417 0.49953 0.22304 0.50049 0.20317 0.50092 0.22853 0.51249 0.22256 0.50620 0.20800 0.50985 0.22416 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 Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H 0.032012 0.029903 -0.024341 -0.028847 0.925080 -0.519795 -0.547387 -0.063338 0.455556 0.421944 -0.115269 -0.248781 -0.323820 -0.352061 -0.730084 -0.315817 -0.322538 -0.204606 -0.217692 -0.102376 0.317097 0.274094 0.277434 0.296334 0.270556 0.264950 0.285805 0.265987 0.00000 1.02797284e+00 -2.77613862e-01 -9.86078932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6128 -0.7056 -2.5064 3.6887 -166.3336 -156.3494 -148.7100 9.5902 23.1211 -1.2175 -9.2026 0.7816 8.4210 9.5902 23.1211 -1.2175 3.3249 23.2134 28.7843 23.9639 -42.7540 -103.1234 14.5224 7.6028 8.4113 -12.5834 -11800.4716 -1695.3893 -1003.8403 148.7847 502.2096 -15.6336 172.6731 69.1028 150.7271 -2345.3908 -2014.2631 -462.1486 27.4625 -2.0308 -56.8465 0 -2887.503105 7.386E-9 5.218E-5 -6.8419059,0.5810832,6.2608227,7.1300952,17.1899768,-0.9052125 C01 [X(C13H8Cl4O2S1)] 1.0279728 -0.2776139 -0.9860789 @ 0.000039492 0.000073311 0.000006694 -0.000039266 0.000069743 -0.000002030 0.000019454 -0.000016389 0.000013979 -0.000023873 -0.000004741 0.000000609 -0.000178235 0.000142832 0.000090785 0.000003957 0.000009533 -0.000018049 0.000014546 -0.000075575 0.000001681 0.000235387 -0.000019724 -0.000008168 -0.000005245 0.000032715 -0.000000895 -0.000012168 -0.000002673 0.000003966 -0.000143272 -0.000105824 -0.000000891 -0.000062215 0.000021301 -0.000000675 0.000117833 -0.000100573 0.000006499 0.000012477 -0.000005109 -0.000006460 -0.000044418 -0.000041793 -0.000096972 -0.000025923 0.000037458 -0.000058245 0.000006078 -0.000018195 0.000009999 -0.000020452 -0.000006647 0.000009730 -0.000025747 -0.000002273 0.000005208 0.000088616 -0.000000193 0.000006410 0.000011257 -0.000003736 -0.000005348 -0.000000579 0.000000982 0.000005858 0.000015485 -0.000002266 0.000019483 -0.000005256 0.000004929 0.000013695 0.000011947 0.000012398 0.000001268 0.000000366 0.000003983 0.000001226 0.000002840 -0.000003726 -0.000002137 0.000006915 0.000000251 0.000002776 362.01489999999984 AuxInfo=1/0/N:15,19,17,14,12,18,20,10,9,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s16;s17;s4s18s19;s12;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000184643 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H8Cl4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.01489999999984 0 1 AuxInfo=1/0/N:15,19,17,14,12,18,20,10,9,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s16;s17;s4s18s19;s12;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8837.inp" -scrdir="/scratch/" chk=000184643-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 000184643 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 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000298 0.000070 0.059289 0.021672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.722815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.4527374698 256 572 256 93 93 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 0 362.01489999999984 AuxInfo=1/0/N:15,19,17,14,12,18,20,10,9,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s16;s17;s4s18s19;s12;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.218237 0.000000 6.536218 4.863719 0.000000 9.683469 6.714656 5.529421 0.000000 3.423760 5.744893 6.848614 10.876393 0.000000 3.371780 6.042649 8.070649 11.544918 1.626980 0.000000 4.984865 6.909580 7.016115 11.231433 1.636911 2.835202 0.000000 2.805382 4.094102 5.140430 8.960212 1.934855 2.932056 2.818789 0.000000 4.135920 2.800329 3.167706 6.144356 4.749316 5.542288 5.308321 2.820891 0.000000 5.354461 3.129516 2.817903 4.650168 6.240667 6.986994 6.722875 4.315304 1.495203 0.000000 1.810019 2.793799 5.042098 8.413847 2.958559 3.494480 4.155634 1.403540 2.469829 3.851592 0.000000 4.123326 4.635149 4.426771 8.326464 2.814181 3.970734 2.916205 1.403436 2.462910 3.819511 2.453968 0.000000 2.804994 1.811285 4.133326 7.024878 4.255856 4.821582 5.226751 2.425037 1.421179 2.553774 1.416447 2.824343 0.000000 4.634090 4.111150 3.368037 6.930874 4.149936 5.168153 4.306168 2.419504 1.418467 2.516243 2.824148 1.407076 2.438220 0.000000 3.595798 6.187139 7.168239 11.705743 1.911797 2.884376 2.854605 3.049512 5.637318 7.093484 3.665448 4.013253 4.964002 5.216965 0.000000 6.384452 4.091392 1.823083 4.087037 7.124851 8.067972 7.453804 5.232033 2.558120 1.416575 4.883138 4.575353 3.645534 3.234807 7.776751 0.000000 5.865817 3.344941 4.118869 4.098822 7.037888 7.519514 7.600662 5.161599 2.525148 1.421003 4.556752 4.777986 3.242386 3.554530 8.057393 2.420670 0.000000 7.623408 5.005464 2.764682 2.781549 8.509213 9.399508 8.812712 6.606964 3.859192 2.478808 6.197471 5.924238 4.885858 4.546845 9.181022 1.409227 2.824424 0.000000 7.186425 4.404599 4.634388 2.792763 8.433027 8.923193 8.936409 6.547655 3.832530 2.474420 5.937256 6.080914 4.585173 4.778644 9.422424 2.812170 1.409135 2.460912 0.000000 7.948244 5.112510 4.075930 1.816717 9.063455 9.752985 9.454061 7.144658 4.327753 2.833463 6.616406 6.542268 5.240552 5.157666 9.900090 2.413880 2.421929 1.407074 1.408645 0.000000 4.960790 5.730673 5.019075 9.050758 2.833648 4.100827 2.306570 2.156102 3.468796 4.713991 3.431213 1.096214 3.919939 2.199460 4.102147 5.339427 5.666468 6.645504 6.911439 7.311401 0.000000 5.727777 4.968297 3.190123 6.591533 4.981242 6.052044 4.832932 3.413798 2.168512 2.701858 3.917833 2.170386 3.426936 1.093696 6.072781 3.089887 3.705684 4.249692 4.718191 4.918195 2.540975 0.000000 2.851807 5.636056 7.246748 11.570501 2.468710 3.036597 3.763328 3.214771 5.595210 7.009404 3.390027 4.402705 4.685684 5.451912 1.097649 7.744752 7.899865 9.122088 9.255373 9.778830 4.732204 6.411061 0.000000 4.453999 7.223822 8.190958 12.761171 2.430213 3.079108 3.055371 3.974452 6.663728 8.134677 4.669343 4.867729 6.006998 6.153499 1.099114 8.829423 9.073381 10.236906 10.450153 10.951747 4.780105 6.958455 1.827243 0.000000 4.120392 6.261976 6.516212 11.373609 2.460794 3.779323 2.970599 3.147173 5.450155 6.844647 3.850569 3.824880 4.967521 4.940573 1.098406 7.345474 7.949370 8.743857 9.263735 9.591468 3.852841 5.696481 1.834916 1.823843 0.000000 5.434395 3.180917 4.987604 4.958953 6.706640 6.966240 7.373625 4.935279 2.715527 2.171231 4.270026 4.730492 3.104668 3.717194 7.857159 3.413800 1.094444 3.918867 2.166315 3.414100 5.633829 4.043487 7.659396 8.828461 7.897609 0.000000 8.454262 5.884747 2.878781 2.922212 9.245223 10.240659 9.465689 7.379828 4.737089 3.464839 7.032169 6.640424 5.767801 5.296002 9.796268 2.180259 3.916723 1.092334 3.452736 2.183578 7.286146 4.900636 9.768807 10.847253 9.261250 5.011166 0.000000 7.758626 4.973697 5.727220 2.930435 9.128979 9.465369 9.675068 7.293638 4.705251 3.464010 6.632512 6.892254 5.322366 5.650287 10.203052 3.905130 2.180986 3.449275 1.092966 2.179576 7.716245 5.610294 9.998393 11.210483 10.124831 2.504150 4.354326 0.000000 C13H8Cl4O2S 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 0 362.01489999999984 AuxInfo=1/0/N:15,19,17,14,12,18,20,10,9,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s16;s17;s4s18s19;s12;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4796230 0.1014814 0.0932127 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= 12246 NPrTT= 59092 LenC2= 9666 LenP2D= 29054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.54D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 236 236 236 236 237 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2886.84544687643 -2885.58644201731 1.259004859117 -2886.81772362536 -1.231281608050 -2887.00493974459 -0.187216119224 -2887.42488186539 -0.419942120809 -2887.38968315470 0.035198710695 -2887.48902088746 -0.099337732764 -2887.50115227901 -0.012131391547 -2887.50242253304 -0.001270254032 -2887.50278824175 -0.000365708713 -2887.50281849049 -0.000030248732 -2887.50282471916 -0.000006228670 -2887.50305814437 -0.000233425213 -2887.50305389247 0.000004251895 -2887.50305886228 -0.000004969803 -2887.50305854432 0.000000317954 -2887.50305889518 -0.000000350853 -2887.50305893117 -0.000000035990 -2887.50305893193 -0.000000000765 -2887.50305893198 -0.000000000050 -2887.50305893201 -0.000000000033 -2887.50305893 21 2.878162628637e+03 -1.113231266034e+04 3.215194235305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795722. IVT= 218698 IEndB= 218698 NGot= 939524096 MDV= 398215543 LenX= 398215543 LenY= 398149566 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= 32896 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549585798. 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= 32896 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= 1.74D-14 1.15D-09 XBig12= 6.15D+02 8.30D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.74D-14 1.15D-09 XBig12= 2.31D+02 3.83D+00. 84 vectors produced by pass 2 Test12= 1.74D-14 1.15D-09 XBig12= 9.42D-01 1.08D-01. 84 vectors produced by pass 3 Test12= 1.74D-14 1.15D-09 XBig12= 1.36D-03 3.07D-03. 80 vectors produced by pass 4 Test12= 1.74D-14 1.15D-09 XBig12= 6.08D-07 6.41D-05. 19 vectors produced by pass 5 Test12= 1.74D-14 1.15D-09 XBig12= 9.99D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.15D-09 XBig12= 3.29D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 438 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.076 10.723 189.249 -9.636 -6.952 139.128 535.015 6.774 454.467 -3.075 -17.930 273.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2276.100S 2017-10-13T19:16:03.000+02:00 -100.74215 -100.73651 -100.72944 -100.72561 -88.30581 -18.77078 -18.77004 -10.01868 -10.01278 -10.00202 -9.99801 -9.98507 -9.97593 -9.96611 -9.95978 -9.95470 -9.95417 -9.95323 -9.95102 -9.94766 -9.22097 -9.21539 -9.20840 -9.20458 -7.89762 -7.04729 -7.04161 -7.03430 -7.03293 -7.03209 -7.03050 -7.02744 -7.02652 -7.02048 -7.01989 -7.01659 -7.01611 -5.91728 -5.91568 -5.91486 -0.97753 -0.88434 -0.87073 -0.85043 -0.81743 -0.80965 -0.80160 -0.77815 -0.74621 -0.72659 -0.70850 -0.70411 -0.68942 -0.63100 -0.59541 -0.58626 -0.58161 -0.55714 -0.51156 -0.48814 -0.48514 -0.46589 -0.45318 -0.44030 -0.43809 -0.43642 -0.43394 -0.42538 -0.41786 -0.41191 -0.40303 -0.39107 -0.38959 -0.38432 -0.36798 -0.36041 -0.35864 -0.33532 -0.32755 -0.32741 -0.31556 -0.30415 -0.29611 -0.28908 -0.28855 -0.27130 -0.25858 -0.25680 -0.25408 -0.24765 -0.24573 -0.24234 -0.23971 -0.10862 -0.09883 -0.08687 -0.07816 -0.07292 -0.06521 -0.05497 -0.02757 -0.02066 -0.01465 -0.01221 0.00369 0.05030 0.06054 0.08163 0.09362 0.09876 0.11792 0.12446 0.13015 0.13229 0.13392 0.14474 0.16827 0.17622 0.18209 0.19099 0.19842 0.20778 0.21601 0.23053 0.23845 0.25084 0.25253 0.26351 0.27422 0.29082 0.29762 0.30184 0.30832 0.31334 0.31951 0.32453 0.33161 0.33629 0.34111 0.34513 0.35073 0.35993 0.36284 0.37409 0.37727 0.38497 0.38798 0.40158 0.40739 0.41632 0.42371 0.43231 0.45534 0.45692 0.46483 0.48535 0.48996 0.49650 0.51399 0.52409 0.53358 0.54068 0.56478 0.57067 0.57410 0.59046 0.59682 0.60674 0.62914 0.63914 0.64633 0.66245 0.67221 0.67657 0.68107 0.69269 0.69911 0.72652 0.72892 0.73639 0.74389 0.74602 0.76174 0.77935 0.78428 0.79000 0.81064 0.81898 0.85795 0.87300 0.87638 0.89604 0.90477 0.91673 0.94057 0.94322 0.96793 0.98512 0.99024 1.01703 1.03017 1.03531 1.06429 1.08435 1.09470 1.13253 1.15087 1.16524 1.18155 1.20868 1.22863 1.29925 1.36422 1.38972 1.40972 1.53536 5.05239 5.07849 5.10501 5.84478 5.84714 5.85333 5.86445 5.86743 5.87998 5.88293 5.88825 5.88856 5.89414 5.91854 5.96354 7.35504 8.74785 8.77149 8.84683 8.91672 22.19781 22.37494 22.48759 22.49908 22.52304 22.53915 22.56280 22.61809 22.64197 22.64913 22.66097 22.74381 22.75412 41.40448 41.43911 191.60075 217.64124 217.67239 217.75958 217.83365 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 Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H 0.032028 0.029835 -0.024348 -0.028855 0.924991 -0.519773 -0.547391 -0.063342 0.455397 0.421929 -0.115224 -0.248676 -0.323698 -0.352028 -0.730043 -0.315728 -0.322551 -0.204636 -0.217716 -0.102359 0.317043 0.274085 0.277426 0.296322 0.270548 0.264959 0.285820 0.265987 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 19 20 Cl Cl Cl Cl S O O C C C C C C C C C C C C C 0.032028 0.029835 -0.024348 -0.028855 0.924991 -0.519773 -0.547391 -0.063342 0.455397 0.421929 -0.115224 0.068367 -0.323698 -0.077944 0.114253 -0.315728 -0.057593 0.081184 0.048271 -0.102359 0.00000 1.02288566e+00 -1.04374199e-01 1.02417407e+00 3.29075885e+02 1.07227357e+01 1.89249058e+02 -9.63575643e+00 -6.95160069e+00 1.39127690e+02 -7.7981 -5.2684 -0.2776 0.0012 0.0013 0.0023 20.5084 27.2612 38.3328 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 19.8064 27.1872 38.3165 59.7068 63.3053 116.4602 122.9410 137.0553 144.4778 151.4542 161.3591 181.4272 191.9985 204.5822 223.0886 240.5600 252.0828 267.7752 294.2539 329.0386 347.2087 370.0511 373.8266 408.6387 423.1224 441.6574 464.5600 492.2965 515.8914 532.6365 570.2950 577.2670 617.7199 653.8920 709.0088 719.3623 728.1586 754.4987 794.6708 804.4321 825.3932 858.9213 864.9097 894.6910 956.5921 975.2237 984.4845 990.5880 1015.6742 1030.0360 1075.1864 1084.6046 1137.1399 1141.3929 1157.3674 1243.0056 1286.5860 1304.7921 1329.3286 1349.3521 1356.5002 1377.0267 1409.5443 1419.2238 1422.6287 1470.7542 1550.4428 1561.7154 1576.9988 1596.0220 3032.1957 3138.1584 3155.1140 3169.3024 3180.2358 3181.7972 3185.2570 3190.6734 10.6983 9.7918 11.2017 9.2932 10.0950 7.2444 6.1449 12.7002 4.2953 1.2636 6.0049 5.4202 14.1099 23.9027 7.6465 6.8077 9.6164 6.3352 10.0928 8.2602 7.3490 11.5032 10.8182 6.8099 5.6108 4.3252 8.9660 6.7716 4.9698 8.9182 4.2399 7.4754 5.7810 7.5137 5.9382 6.6799 7.3169 5.9635 9.8037 6.9062 1.4616 1.3854 1.4192 3.2010 1.3607 1.8040 1.4854 2.4747 1.8424 4.9743 5.2618 2.3677 2.0518 1.4868 1.4161 1.4135 2.1796 1.1431 3.6172 5.9455 8.2317 4.4991 1.0572 2.4525 1.0553 3.3135 8.4461 8.5504 7.1729 7.6068 1.0245 1.0900 1.0897 1.0954 1.1071 1.0961 1.0944 1.1081 0.0025 0.0043 0.0097 0.0195 0.0238 0.0579 0.0547 0.1406 0.0528 0.0171 0.0921 0.1051 0.3065 0.5894 0.2242 0.2321 0.3600 0.2676 0.5149 0.5269 0.5220 0.9281 0.8907 0.6700 0.5918 0.4971 1.1401 0.9669 0.7793 1.4907 0.8125 1.4677 1.2997 1.8929 1.7588 2.0366 2.2857 2.0002 3.6477 2.6331 0.5867 0.6022 0.6255 1.5097 0.7336 1.0108 0.8482 1.4307 1.1198 3.1094 3.5839 1.6410 1.5632 1.1412 1.1176 1.2868 2.1257 1.1466 3.7660 6.3781 8.9244 5.0264 1.2375 2.9104 1.2583 4.2230 11.9623 12.2868 10.5101 11.4164 5.5499 6.3245 6.3914 6.4824 6.5971 6.5381 6.5418 6.6466 1.1232 1.4506 0.3192 3.5613 1.7627 2.9249 0.5490 0.5259 1.8362 0.4343 0.3009 3.1330 1.8626 0.2365 0.3856 0.7478 5.0446 1.8054 2.9339 7.7926 19.0736 41.0442 24.4684 13.8330 0.6126 3.5091 13.4270 4.7834 2.1332 20.9848 18.4827 39.5173 36.3544 3.8076 6.7406 19.9077 15.1553 1.9009 82.3569 72.0576 26.8570 21.9869 19.0530 28.4248 0.1722 49.5591 0.5713 22.7983 39.9677 53.3123 27.9578 52.5961 19.3276 4.4701 7.9894 0.7212 12.9759 6.3087 60.2721 25.0198 12.4722 9.9549 7.2966 64.4606 13.9873 54.0814 4.6421 24.6056 1.3805 67.6107 0.4224 15.6841 2.4959 6.4779 0.1492 0.2986 1.6627 0.6826 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.02 -0.09 0.16 0.04 -0.10 0.09 -0.04 0.29 0.21 0.00 -0.04 -0.05 0.00 0.02 -0.06 0.00 0.09 0.05 -0.01 0.06 -0.20 0.00 -0.01 -0.05 0.00 -0.02 -0.06 0.00 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