Gaussian 09 GINC-KIMIK2079 CBGUSER 000278975 EM64L-G09RevD.01 23-Mar-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 307.11159999999984 0 1 AuxInfo=1/0/N:19,17,18,12,13,14,11,9,16,15,10,8,2,1,7,6,4,5,3/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:29ClClSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s6;s3;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s12;s13;s17s18;s6;s11;s12;s13;s14;s17;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4035.inp" -scrdir="/scratch/" chk=000278975.chk nprocshared=4 mem=3GB #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 000278975 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 35 35 32 16 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 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 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 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 R30 1 2 3 3 3 3 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 15 16 4 5 6 9 8 20 10 28 29 10 11 12 13 14 15 21 17 22 18 23 16 24 16 19 25 19 26 27 1.7131 1.7163 1.4473 1.4454 1.7298 1.7238 1.4317 1.0315 1.4136 1.0115 1.0135 1.4352 1.398 1.3992 1.399 1.4068 1.3986 1.1032 1.3974 1.0962 1.398 1.0962 1.3951 1.09 1.3958 1.3998 1.0893 1.3991 1.0898 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|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 4 4 4 5 5 6 3 3 8 10 10 28 6 6 10 3 3 12 7 7 8 8 8 15 9 9 17 9 9 18 10 10 16 1 1 11 2 2 14 12 12 19 13 13 19 17 17 18 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 9 6 9 9 8 20 20 28 29 29 10 11 11 12 13 13 8 14 14 15 21 21 17 22 22 18 23 23 16 24 24 11 16 16 14 15 15 19 25 25 19 26 26 18 27 27 120.5443 102.8847 110.5894 108.7842 109.4609 102.9434 122.351 118.6695 113.4477 115.6194 115.7433 111.6495 118.2411 122.0703 119.6808 119.7177 120.0778 120.2006 120.7813 119.6921 119.3535 120.0094 120.7048 119.2831 119.9327 120.147 119.9173 119.8989 120.3564 119.7427 119.779 120.4929 119.7263 119.4787 120.1565 120.364 119.2035 119.9972 120.7987 119.8567 120.0339 120.1085 119.8836 119.9475 120.1684 120.2251 119.8851 119.8894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4 4 5 5 9 9 4 4 5 5 6 6 3 3 20 20 28 28 29 29 6 6 11 11 6 6 10 10 3 3 13 13 3 3 12 12 7 7 8 8 8 8 21 21 9 9 22 22 9 9 23 23 10 10 24 24 1 1 11 11 12 12 25 25 13 13 26 26 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 8 20 8 20 8 20 12 13 12 13 12 13 10 11 10 11 8 14 8 14 7 14 7 14 15 21 15 21 17 22 17 22 18 23 18 23 16 24 16 24 1 16 1 16 19 25 19 25 19 26 19 26 2 15 2 15 2 14 2 14 18 27 18 27 17 27 17 27 -173.4356 -21.4064 -44.4987 107.5304 71.5574 -136.4135 -15.5041 163.772 -150.6185 28.6576 93.8104 -86.9135 -143.9973 34.9873 62.6541 -118.3613 164.1192 -20.6929 30.8468 -153.9653 -6.4545 178.3415 174.5359 -0.6681 -177.5682 3.0345 1.4022 -177.9951 179.802 0.4285 0.5269 -178.8467 -179.8651 -0.3891 -0.5926 178.8834 -175.3855 4.121 -0.1286 179.3779 178.9709 -1.3491 -1.6232 178.0568 -0.1549 -179.812 179.2201 -0.437 0.2863 -179.9642 -179.193 0.5565 -179.516 0.1935 0.9737 -179.3168 -0.0703 -179.7775 -179.7481 0.5447 -0.1501 -179.9374 179.5067 -0.2805 0.0843 179.8715 -179.6646 0.1226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 10731 NPrTT= 53076 LenC2= 9289 LenP2D= 29065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.09D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00510 0.01097 0.01432 0.01580 0.01829 0.01869 0.01995 0.02035 0.02065 0.02091 0.02100 0.02106 0.02112 0.02115 0.02116 0.02119 0.02122 0.02141 0.02146 0.02158 0.02275 0.02367 0.02692 0.03677 0.05615 0.08176 0.10312 0.12827 0.14295 0.14756 0.15929 0.15957 0.15999 0.16002 0.16005 0.16019 0.16038 0.16182 0.16516 0.21528 0.21961 0.22035 0.22974 0.23876 0.24416 0.24916 0.24986 0.25162 0.25384 0.25649 0.27439 0.28051 0.28694 0.33419 0.34074 0.34108 0.34140 0.34690 0.34811 0.34853 0.34922 0.39591 0.41455 0.41735 0.42038 0.42369 0.42563 0.44175 0.45199 0.45396 0.45592 0.45737 0.45794 0.46009 0.46079 0.46500 0.48153 0.50387 0.61107 0.96156 RFO step: Lambda=-6.91057409D-08. 1 2 0.00104094 0.00000047 0.00000032 0.00000028 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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.42119 3.41263 3.10604 3.09977 4.24349 3.58176 2.62574 1.96664 2.59622 1.92043 1.93136 2.74535 2.70247 2.65391 2.65507 2.68756 2.63884 2.06944 2.67389 2.06879 2.67299 2.07011 2.64855 2.06738 2.69091 2.67381 2.06923 2.67537 2.06958 2.06999 2.12645 1.88108 1.85982 1.86033 1.86691 1.85306 1.90093 1.60909 1.96638 2.12838 2.05125 2.09916 2.02645 2.18313 2.07361 2.05794 2.06288 2.16212 2.06454 2.13662 2.08193 2.11376 2.08225 2.08718 2.05304 2.10100 2.12876 2.05286 2.10064 2.12916 2.09536 2.10265 2.08514 2.08408 2.11464 2.08441 2.06099 2.10554 2.11665 2.09745 2.08760 2.09811 2.09745 2.08840 2.09727 2.10338 2.08979 2.08995 -2.15929 -0.15420 0.15048 2.15558 2.13653 -2.14156 -0.40505 2.71365 -2.70478 0.41392 1.59688 -1.56760 -1.58267 1.55903 2.94165 -0.19983 -3.11374 0.01305 -0.07257 3.05422 0.00757 -3.11970 -3.13412 0.02179 3.10074 -0.04023 -0.04074 3.10148 3.12718 0.01493 0.00989 -3.10237 -3.12379 -0.01609 -0.00656 3.10114 -3.12462 0.00845 0.00203 3.13510 -3.11739 0.03504 0.02357 -3.10718 -0.00247 -3.13747 3.10928 -0.02571 -0.00419 3.12550 -3.11130 0.01839 3.13192 -0.00817 -0.00124 -3.14133 0.00234 -3.14080 3.13290 -0.01024 -0.00781 -3.13682 3.12715 -0.00186 0.01124 3.14026 -3.11839 0.01063 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00005 -0.00001 -0.00005 0.00000 0.00008 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00003 0.00000 0.00006 -0.00016 -0.00031 -0.00016 -0.00003 0.00000 -0.00001 -0.00002 0.00010 0.00009 -0.00002 0.00004 0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00008 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00029 -0.00024 -0.00011 -0.00030 -0.00003 0.00045 0.00005 -0.00021 0.00017 -0.00002 0.00011 -0.00011 0.00010 -0.00002 -0.00008 0.00000 0.00004 -0.00004 -0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00004 0.00003 -0.00004 0.00000 0.00003 -0.00004 -0.00002 0.00006 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00038 -0.00027 -0.00040 -0.00029 -0.00037 -0.00025 -0.00025 -0.00020 -0.00051 -0.00046 -0.00036 -0.00031 -0.00014 -0.00024 0.00000 -0.00010 -0.00015 -0.00012 -0.00032 -0.00029 0.00015 0.00012 0.00024 0.00021 -0.00014 -0.00019 -0.00024 -0.00029 0.00010 0.00008 0.00005 0.00003 -0.00008 -0.00017 -0.00003 -0.00012 -0.00004 -0.00025 -0.00001 -0.00022 -0.00010 0.00008 -0.00006 0.00012 0.00001 0.00003 0.00004 0.00005 -0.00006 -0.00002 0.00004 0.00007 -0.00013 -0.00016 0.00007 0.00004 0.00028 0.00031 0.00010 0.00013 -0.00010 -0.00005 -0.00011 -0.00006 0.00012 0.00007 0.00009 0.00003 0.00002 -0.00002 0.00003 0.00003 0.00047 -0.00006 0.00000 0.00001 -0.00008 -0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00005 -0.00037 0.00001 0.00043 -0.00036 -0.00018 -0.00002 0.00003 -0.00006 0.00004 -0.00005 0.00005 0.00000 -0.00003 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00003 -0.00002 0.00006 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00084 0.00067 0.00056 0.00039 0.00060 0.00044 -0.00007 0.00008 -0.00012 0.00003 0.00009 0.00025 -0.00001 -0.00007 0.00039 0.00032 0.00025 0.00005 0.00044 0.00025 -0.00021 -0.00002 -0.00014 0.00005 0.00019 0.00019 0.00012 0.00012 0.00008 0.00012 -0.00008 -0.00004 -0.00014 0.00004 0.00002 0.00020 0.00002 0.00013 -0.00018 -0.00006 0.00012 -0.00016 0.00012 -0.00015 0.00004 0.00002 0.00001 -0.00002 0.00006 0.00007 -0.00011 -0.00010 -0.00005 0.00015 -0.00016 0.00003 -0.00006 -0.00026 0.00023 0.00002 0.00004 -0.00005 0.00006 -0.00002 -0.00010 -0.00001 -0.00010 -0.00002 0.00014 0.00001 0.00003 0.00009 0.00031 -0.00037 -0.00016 -0.00002 -0.00008 -0.00003 -0.00005 0.00007 0.00010 -0.00001 0.00000 0.00000 -0.00007 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00010 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00029 -0.00029 -0.00006 -0.00066 -0.00002 0.00088 -0.00031 -0.00038 0.00015 0.00001 0.00006 -0.00007 0.00006 0.00002 -0.00008 -0.00003 0.00005 -0.00001 -0.00006 -0.00002 0.00008 -0.00004 -0.00005 0.00008 0.00002 -0.00004 0.00002 -0.00001 -0.00004 0.00005 -0.00007 0.00002 0.00005 -0.00003 -0.00005 0.00009 -0.00004 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00046 0.00040 0.00016 0.00010 0.00024 0.00018 -0.00032 -0.00012 -0.00063 -0.00043 -0.00027 -0.00007 -0.00015 -0.00031 0.00039 0.00022 0.00010 -0.00006 0.00012 -0.00004 -0.00006 0.00010 0.00009 0.00025 0.00005 0.00000 -0.00012 -0.00017 0.00019 0.00020 -0.00003 -0.00002 -0.00022 -0.00013 -0.00001 0.00008 -0.00002 -0.00011 -0.00019 -0.00028 0.00002 -0.00008 0.00007 -0.00003 0.00006 0.00005 0.00004 0.00004 0.00001 0.00005 -0.00008 -0.00004 -0.00018 -0.00001 -0.00009 0.00007 0.00022 0.00005 0.00032 0.00015 -0.00006 -0.00009 -0.00005 -0.00009 0.00002 0.00006 -0.00002 0.00002 3.42133 3.41264 3.10607 3.09986 4.24380 3.58139 2.62557 1.96661 2.59615 1.92039 1.93131 2.74542 2.70257 2.65391 2.65507 2.68756 2.63877 2.06945 2.67388 2.06878 2.67296 2.07011 2.64854 2.06736 2.69080 2.67377 2.06922 2.67536 2.06958 2.06999 2.12674 1.88079 1.85976 1.85967 1.86689 1.85394 1.90062 1.60871 1.96653 2.12839 2.05130 2.09910 2.02651 2.18315 2.07353 2.05790 2.06293 2.16211 2.06449 2.13660 2.08201 2.11372 2.08220 2.08726 2.05306 2.10096 2.12878 2.05286 2.10061 2.12921 2.09529 2.10267 2.08519 2.08405 2.11459 2.08450 2.06095 2.10555 2.11668 2.09743 2.08762 2.09812 2.09745 2.08843 2.09724 2.10339 2.08980 2.08993 -2.15883 -0.15379 0.15064 2.15568 2.13676 -2.14138 -0.40537 2.71354 -2.70541 0.41350 1.59661 -1.56767 -1.58281 1.55872 2.94204 -0.19960 -3.11364 0.01298 -0.07245 3.05418 0.00751 -3.11960 -3.13403 0.02205 3.10079 -0.04022 -0.04086 3.10131 3.12737 0.01513 0.00986 -3.10238 -3.12401 -0.01623 -0.00657 3.10122 -3.12465 0.00834 0.00184 3.13482 -3.11738 0.03496 0.02364 -3.10722 -0.00242 -3.13742 3.10933 -0.02567 -0.00418 3.12555 -3.11137 0.01836 3.13174 -0.00818 -0.00133 -3.14125 0.00256 -3.14075 3.13322 -0.01009 -0.00786 -3.13691 3.12710 -0.00195 0.01127 3.14032 -3.11840 0.01064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.003665 0.001041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.032923e-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 R30 1 2 3 3 3 3 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 15 16 4 5 6 9 8 20 10 28 29 10 11 12 13 14 15 21 17 22 18 23 16 24 16 19 25 19 26 27 1.8104 1.8059 1.6436 1.6403 2.2456 1.8954 1.3895 1.0407 1.3739 1.0162 1.022 1.4528 1.4301 1.4044 1.405 1.4222 1.3964 1.0951 1.415 1.0948 1.4145 1.0955 1.4016 1.094 1.424 1.4149 1.095 1.4157 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 5 5 6 3 3 8 10 10 28 6 6 10 3 3 12 7 7 8 8 8 15 9 9 17 9 9 18 10 10 16 1 1 11 2 2 14 12 12 19 13 13 19 17 17 18 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 9 6 9 9 8 20 20 28 29 29 10 11 11 12 13 13 8 14 14 15 21 21 17 22 22 18 23 23 16 24 24 11 16 16 14 15 15 19 25 25 19 26 26 18 27 27 121.8365 107.7782 106.5596 106.5893 106.9659 106.1725 108.9152 92.1943 112.6652 121.9471 117.5279 120.2732 116.1069 125.0841 118.809 117.9112 118.1946 123.8801 118.2896 122.4194 119.2856 121.1094 119.304 119.5866 117.6306 120.3782 121.9689 117.6204 120.358 121.9919 120.0554 120.4729 119.4699 119.4089 121.1602 119.4279 118.0862 120.6384 121.2754 120.175 119.6109 120.213 120.1749 119.6567 120.1649 120.5147 119.7359 119.7455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 4 4 5 5 9 9 4 4 5 5 6 6 3 3 20 20 28 28 29 29 6 6 11 11 6 6 10 10 3 3 13 13 3 3 12 12 7 7 8 8 8 8 21 21 9 9 22 22 9 9 23 23 10 10 24 24 1 1 11 11 12 12 25 25 13 13 26 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 8 20 8 20 8 20 12 13 12 13 12 13 10 11 10 11 8 14 8 14 7 14 7 14 15 21 15 21 17 22 17 22 18 23 18 23 16 24 16 24 1 16 1 16 19 25 19 25 19 26 19 26 2 15 2 15 2 14 2 14 18 27 18 27 17 27 17 -123.7182 -8.8349 8.6221 123.5054 122.4141 -122.7026 -23.2078 155.4809 -154.9727 23.716 91.4944 -89.8169 -90.6802 89.3261 168.5444 -11.4493 -178.4043 0.7477 -4.1581 174.9938 0.4338 -178.7454 -179.572 1.2488 177.6592 -2.3047 -2.3343 177.7017 179.1744 0.8553 0.5665 -177.7526 -178.9801 -0.9221 -0.3759 177.6821 -179.0276 0.4843 0.1162 179.628 -178.6134 2.0076 1.3505 -178.0285 -0.1418 -179.7637 178.1489 -1.4731 -0.2399 179.0782 -178.2641 1.0539 179.4458 -0.4679 -0.071 -179.9847 0.134 -179.9546 179.5017 -0.5868 -0.4473 -179.7265 179.1724 -0.1068 0.6443 179.9234 -178.6703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.11159999999984 AuxInfo=1/0/N:19,17,18,12,13,14,11,9,16,15,10,8,2,1,7,6,4,5,3/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:29ClClSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s6;s3;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s12;s13;s17s18;s6;s11;s12;s13;s14;s17;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.114517 0.000000 5.621542 7.038124 0.000000 6.967320 8.300864 1.447254 0.000000 4.842902 6.843353 1.445357 2.511916 0.000000 5.165871 5.950492 1.729809 2.490639 2.586783 0.000000 5.932644 5.123737 4.439781 5.014096 5.310062 2.839919 0.000000 3.993538 4.519808 2.773520 3.845548 3.121507 1.431692 2.476849 0.000000 5.969457 7.099752 1.723791 2.611639 2.592424 2.701757 4.648113 3.362390 0.000000 4.521668 3.998228 3.992936 4.913789 4.528983 2.460523 1.413627 1.435218 4.255312 0.000000 2.692420 4.002503 3.210877 4.486328 2.902907 2.475783 3.743590 1.397981 3.813541 2.449738 0.000000 7.295376 8.131016 2.705686 2.950093 3.824145 3.529671 5.034173 4.370620 1.399245 5.003072 5.066655 0.000000 5.266609 6.474623 2.710339 3.880524 2.979089 3.463743 5.084601 3.583140 1.399006 4.402577 3.638898 2.425801 0.000000 4.000675 2.688558 5.151296 6.210166 5.438232 3.746892 2.438803 2.453283 5.279866 1.406844 2.817144 6.107301 5.101070 0.000000 1.713133 2.699898 4.565081 5.870220 4.183961 3.747130 4.219754 2.422042 4.917819 2.808553 1.398620 6.143037 4.446859 2.426633 0.000000 2.699194 1.716305 5.371906 6.599845 5.288439 4.234361 3.711870 2.803534 5.548739 2.423818 2.424479 6.594926 5.110882 1.395056 1.395816 0.000000 7.929440 8.557239 4.005309 4.339413 4.969762 4.720007 5.764282 5.327150 2.421158 5.756943 5.954704 1.397416 2.800293 6.690451 6.842705 7.172346 0.000000 6.113829 7.000928 4.008722 5.019153 4.353387 4.670670 5.807481 4.701966 2.421043 5.242485 4.798135 2.799757 1.398000 5.785229 5.371119 5.835690 2.426642 0.000000 7.410774 8.039583 4.516240 5.201518 5.180835 5.189372 6.114343 5.463604 2.792463 5.859624 5.839779 2.420677 2.420949 6.542940 6.507253 6.832747 1.399763 1.399113 0.000000 5.820570 6.437687 2.401760 2.630836 3.267171 1.031544 2.809071 2.071024 3.558174 2.784202 3.169127 4.171423 4.458136 4.114224 4.375204 4.744309 5.414146 5.637889 6.039525 0.000000 2.831339 4.863628 2.909389 4.178545 2.141610 2.734886 4.648335 2.178612 3.730838 3.458018 1.103187 5.080314 3.579459 3.919887 2.163918 3.417940 6.048106 4.855784 5.952751 3.431880 0.000000 7.984439 8.787399 2.857593 2.550972 4.145033 3.621256 5.143589 4.718587 2.168017 5.333748 5.570638 1.096226 3.419607 6.572572 6.749990 7.181328 2.163917 3.895917 3.414402 4.012168 5.565744 0.000000 4.279301 5.837396 2.869300 4.227348 2.636737 3.509116 5.232704 3.333590 2.169972 4.288314 2.980410 3.420993 1.096150 4.805594 3.679777 4.538554 3.896374 2.162506 3.413219 4.531971 2.796350 4.327158 0.000000 4.853786 2.827350 6.098552 7.079063 6.487512 4.630717 2.676911 3.448331 6.120828 2.173378 3.906968 6.803579 5.947503 1.090003 3.409819 2.154601 7.272768 6.477583 7.119624 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0.09216 -0.59970 0.89256 -0.40269 0.77845 0.97378 -0.33368 -0.10835 -0.00664 0.06770 -0.11353 -0.04478 -0.04437 0.19363 0.09704 0.65576 0.09586 -0.55693 0.07477 -0.03200 0.02688 0.05571 0.06378 0.01312 0.01335 0.02068 -0.01405 -0.00365 0.01326 0.06131 -0.06966 -0.00456 -0.04503 0.02027 0.00182 -0.01011 -0.00511 -0.00045 0.00118 -0.00299 -0.02063 -0.01344 0.00594 -0.00459 -0.02181 0.02006 0.01643 -0.00294 0.01120 -0.01370 -0.00096 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 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 29 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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|29 H 1S|2S 0.74381 1.22405 0.97440 1.00966 1.08924 0.91680 1.79930 1.80222 1.78754 0.22722 0.22726 0.22814 0.88416 0.91836 0.73497 0.85195 0.92855 0.61947 0.74381 1.22404 0.97440 1.00977 1.08952 0.91795 1.78754 1.79862 1.80282 0.22813 0.22756 0.22691 0.73494 0.87236 0.92921 0.62074 0.85996 0.92106 0.74090 1.22758 0.97493 1.00623 1.15349 0.38122 1.79919 1.80092 1.79916 0.20813 0.20789 0.20796 0.74076 0.76238 0.74037 0.34513 0.44311 0.31265 1.13252 0.85905 0.95716 1.02205 1.09560 1.17170 1.14764 0.36229 0.41062 0.40541 1.13251 0.85906 0.95597 1.02302 1.16458 1.19111 1.06240 0.41020 0.41746 0.31900 1.15919 0.83102 0.80070 0.85768 0.97535 1.14181 0.98399 0.24506 0.48744 0.31519 1.15919 0.83116 0.82798 0.78574 1.00396 1.10574 1.00864 0.22781 0.39694 0.28337 1.17429 0.81408 0.75185 0.32966 0.81289 0.85786 0.92636 -0.03700 0.02471 0.01944 1.17421 0.81387 0.74969 0.51090 0.91399 0.86000 0.90774 0.10901 -0.03947 0.07573 1.17440 0.81398 0.76572 0.34905 0.89799 0.84121 0.82979 0.02009 0.09595 -0.04139 1.17432 0.81397 0.74847 0.53389 0.86936 0.85755 0.91345 -0.01033 0.19165 0.15688 1.17437 0.81403 0.75507 0.54384 0.85938 0.90697 0.85285 0.11289 0.04528 0.20805 1.17438 0.81400 0.75752 0.53116 0.88327 0.89963 0.83568 0.19022 -0.00639 0.12245 1.17426 0.81410 0.74318 0.51898 0.88513 0.87459 0.89861 0.09047 0.21379 0.15693 1.17426 0.81394 0.73757 0.64870 0.90745 0.90279 0.82030 0.07292 0.12257 -0.02002 1.17432 0.81391 0.74543 0.62915 0.81548 0.86485 0.93334 0.01239 0.08842 0.05655 1.17439 0.81413 0.75752 0.51171 0.88382 0.89124 0.84654 0.18071 0.02079 0.12068 1.17438 0.81412 0.75772 0.51605 0.86755 0.89749 0.85657 0.08240 0.05794 0.18848 1.17442 0.81412 0.76077 0.52632 0.85905 0.91857 0.83160 0.07589 0.15823 0.09993 0.47553 0.15849 0.49792 0.17000 0.50831 0.20861 0.50920 0.21185 0.51281 0.23348 0.51645 0.23714 0.51582 0.23522 0.51641 0.23927 0.50384 0.20250 0.49895 0.19445 -2.6022 5.9331 -3.0235 7.1494 -138.7449 -133.5839 -122.6814 -13.5266 -3.0094 0.9298 -7.0748 -1.9138 8.9886 -13.5266 -3.0094 0.9298 -198.0585 60.2985 -55.8715 -38.0393 57.8516 -26.5253 -42.7667 36.0001 -14.0830 -11.9603 -5997.4468 -1570.2377 -1387.3829 -228.2223 11.8709 -195.3462 16.9894 16.7611 -81.3125 -1239.6406 -1245.5020 -455.1567 -49.2232 -50.8163 -2.0134 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 0 307.11159999999984 AuxInfo=1/0/N:11,14,15,16,8,10,1,2,6,7;19,17,18,12,13,9,4,5,3/E:;(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:29ClClS3O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;;s6;s3;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s12;s13;s17s18;s6;s11;s12;s13;s14;s17;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.281052 0.000000 6.309591 7.112372 0.000000 6.863468 8.270224 1.643644 0.000000 5.813815 6.289015 1.640330 2.869953 0.000000 5.276595 6.026767 2.245560 3.161963 3.136327 0.000000 6.036594 5.206301 3.780150 5.289388 3.839054 2.715608 0.000000 4.122352 4.641035 2.999352 4.085064 3.182132 1.389481 2.426911 0.000000 7.988066 8.282909 1.895385 2.840752 2.845633 3.317526 3.937911 4.242685 0.000000 4.663556 4.094084 3.725555 5.121789 3.569064 2.412007 1.373861 1.452776 4.503273 0.000000 2.776753 4.105617 3.803124 4.552132 3.735168 2.502012 3.723793 1.430087 5.372001 2.481543 0.000000 9.007771 9.520075 2.838459 3.091309 4.088993 4.053677 4.998158 5.220148 1.404390 5.625363 6.328485 0.000000 8.354843 8.112224 2.843046 4.090500 3.109025 4.038529 3.675644 4.649632 1.405005 4.471794 5.855298 2.479167 0.000000 4.133337 2.758408 4.904643 6.278527 4.380199 3.715803 2.450544 2.480839 5.773282 1.422198 2.837769 6.972141 5.582088 0.000000 1.810415 2.812454 4.958374 5.818379 4.522312 3.760664 4.226342 2.461444 6.461526 2.853150 1.396413 7.534966 6.730443 2.462569 0.000000 2.823675 1.805888 5.408794 6.563883 4.789757 4.222011 3.716657 2.835309 6.619637 2.446145 2.435489 7.802412 6.599237 1.401553 1.423967 0.000000 10.277767 10.519417 4.155169 4.481943 5.219134 5.242882 5.699969 6.369260 2.411969 6.558638 7.575300 1.414962 2.845196 7.881711 8.727764 8.850542 0.000000 9.716163 9.277307 4.157818 5.214617 4.498526 5.232567 4.597680 5.916053 2.411955 5.611343 7.188979 2.845016 1.414484 6.696349 8.050431 7.821222 2.457759 0.000000 10.590836 10.407505 4.672829 5.370778 5.382362 5.734905 5.525181 6.661231 2.777555 6.548563 7.944649 2.452907 2.453205 7.757962 8.950406 8.855211 1.414920 1.415743 0.000000 5.264338 6.549211 2.510886 2.843118 3.597331 1.040699 3.742346 2.031786 3.788884 3.314168 2.629431 4.281018 4.749601 4.500020 4.009440 4.760959 5.563236 5.929304 6.267151 0.000000 2.894481 4.970607 3.870597 4.209603 4.010765 2.771024 4.607270 2.185731 5.599588 3.474210 1.095102 6.402732 6.299867 3.932607 2.158537 3.429036 7.733566 7.649896 8.274967 2.471805 0.000000 8.940233 9.815225 2.937577 2.622061 4.401220 4.055941 5.543852 5.331855 2.173893 5.990894 6.296202 1.094755 3.459567 7.360735 7.595384 8.049577 2.200207 3.939035 3.456996 4.009239 6.188500 0.000000 7.749519 7.268850 2.944928 4.409723 2.646660 4.029561 3.261549 4.308334 2.174813 3.934727 5.434786 3.459961 1.095457 4.858117 6.129837 5.867701 3.939916 2.200602 3.458217 4.846618 6.000308 4.344486 0.000000 4.984575 2.862617 5.675345 7.148403 5.059026 4.599336 2.722213 3.479581 6.292956 2.190341 3.931524 7.518232 5.873481 1.094011 3.447304 2.160993 8.284133 6.842095 7.983369 5.461389 5.026272 8.024755 5.079568 0.000000 11.127813 11.502974 5.013751 5.071142 6.190902 6.014042 6.645809 7.227966 3.409024 7.500333 8.406357 2.175370 3.940158 8.855644 9.615232 9.803646 1.094991 3.449499 2.181811 6.209977 8.481999 2.535855 5.034788 9.281416 0.000000 10.197968 9.425350 5.018406 6.188484 5.091429 6.001844 4.910979 6.514010 3.409568 5.990995 7.785584 3.940073 2.175589 6.919427 8.507744 8.110499 3.449159 1.095177 2.182189 6.786693 8.349278 5.033934 2.536913 6.897659 4.353023 0.000000 11.640189 11.324361 5.768189 6.424652 6.437338 6.765776 6.380703 7.683118 3.872945 7.487272 8.993621 3.442950 3.443210 8.662559 9.974782 9.814283 2.177014 2.177857 1.095393 7.304870 9.347111 4.363705 4.364958 8.804365 2.509261 2.509558 0.000000 6.652976 5.316897 4.640539 6.200300 4.536995 3.729337 1.016247 3.368395 4.552791 2.097093 4.569854 5.613740 4.003771 2.695390 4.859681 4.083926 6.124601 4.710081 5.728648 4.754819 5.519612 6.277014 3.503454 2.540698 7.081547 4.802422 6.469119 0.000000 6.546836 6.101225 3.306927 4.720700 3.771658 2.290610 1.022029 2.563215 3.225183 2.056686 3.984410 4.126504 3.165371 3.351984 4.765057 4.501056 4.820420 4.038445 4.778319 3.282873 4.690925 4.650530 3.058084 3.732273 5.717879 4.525103 5.656470 1.767626 0.000000 0.6396658 0.1310467 0.1166131 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= 221 222 222 223 223 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10731 NPrTT= 53076 LenC2= 8900 LenP2D= 27541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.64D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 217 217 217 217 217 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2039.40253301482 -2039.36288678222 0.039646232596 -2039.79429682376 -0.431410041542 -2039.83208823737 -0.037791413608 -2039.97263291890 -0.140544681533 -2039.98293797560 -0.010305056697 -2039.98494222933 -0.002004253729 -2039.98535176646 -0.000409537130 -2039.98542259881 -0.000070832347 -2039.98542319494 -0.000000596139 -2039.98553146601 -0.000108271067 -2039.98553192765 -0.000000461637 -2039.98553168524 0.000000242409 -2039.98553215071 -0.000000465474 -2039.98553215909 -0.000000008379 -2039.98553216104 -0.000000001944 -2039.98553216117 -0.000000000134 -2039.98553216121 -0.000000000041 -2039.98553216123 -0.000000000013 -2039.98553216 19 2.034973268450e+03 -8.490987188466e+03 2.578030691833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 402653184 MDV= 24466241 LenX= 24466241 LenY= 24411044 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02378483e+00 2.33424228e+00 -1.18955203e+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 29 17 17 16 8 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 0.020590896 -0.012553908 0.044798059 0.041406518 0.023352881 0.006696966 0.039361214 0.092857383 -0.052656518 -0.130736768 -0.090269729 -0.091839379 0.077643277 -0.077311258 0.150733612 0.040117633 0.011725694 -0.035255766 -0.002788528 0.001740322 0.012591144 -0.006090090 0.006202591 -0.006588908 -0.019252117 0.056141803 0.015554893 -0.005242066 -0.003707263 -0.010472269 0.000213414 -0.007163190 0.009853682 -0.008270828 -0.009243511 -0.014175282 0.015124202 -0.006715550 0.008349781 -0.002083195 -0.001876109 -0.003260437 -0.017010841 0.003367680 -0.024376115 -0.023694276 -0.009308221 -0.009011509 -0.005970547 0.002380370 -0.002851079 0.003372480 0.004309825 0.005327321 -0.003265898 0.011080348 0.002968627 -0.011918354 -0.001937705 0.005815378 0.002088743 0.004409236 -0.005550450 0.001011199 -0.001300721 0.000566284 -0.001162222 -0.000883262 -0.000141417 0.001083942 0.001988963 -0.001940249 -0.002957447 0.000747554 -0.001859037 0.001863989 0.001104195 0.002220623 -0.001019707 0.002595197 0.000776587 0.007511049 0.005140310 -0.006841519 -0.009925673 -0.006873926 0.000566976 0.150733612 0.033343715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2040.07793552460 -2040.07797307186 -0.000037547257 -2040.07794638349 0.000026688368 -2040.07797305084 -0.000026667347 -2040.07797454413 -0.000001493294 -2040.07797456373 -0.000000019598 -2040.07797457326 -0.000000009528 -2040.07797457357 -0.000000000312 -2040.07797457392 -0.000000000355 -2040.07797457399 -0.000000000065 -2040.07797457395 0.000000000032 -2040.07797457 11 2.032937306580e+03 -8.271637449942e+03 2.470382171939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 402653184 MDV= 24466241 LenX= 24466241 LenY= 24411044 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.723451 -100.714525 -88.264090 -18.768290 -18.766236 -14.042581 -14.037891 -9.996958 -9.990927 -9.984534 -9.968682 -9.965683 -9.942252 -9.941811 -9.941482 -9.939812 -9.939186 -9.938251 -9.937776 -9.202377 -9.193414 -7.857245 -7.028445 -7.019648 -7.014523 -7.013586 -7.005216 -7.004811 -5.877889 -5.875675 -5.872491 -0.955296 -0.890233 -0.872748 -0.842423 -0.833998 -0.811923 -0.789169 -0.756733 -0.719365 -0.708947 -0.692731 -0.661742 -0.628836 -0.597251 -0.579285 -0.562005 -0.551647 -0.515929 -0.496486 -0.492498 -0.476065 -0.442196 -0.440917 -0.436918 -0.424231 -0.420371 -0.417390 -0.414959 -0.407371 -0.387332 -0.385972 -0.380275 -0.357246 -0.354410 -0.346474 -0.341730 -0.335383 -0.312834 -0.293254 -0.287668 -0.274168 -0.265732 -0.262770 -0.259189 -0.256889 -0.246147 -0.242378 -0.238363 -0.224793 -0.195519 -0.144178 -0.082136 -0.069307 -0.056987 -0.052816 -0.043328 -0.026904 -0.005972 0.005911 0.012768 0.037445 0.063412 0.071218 0.083671 0.094257 0.104990 0.109864 0.117732 0.120368 0.135227 0.136936 0.141709 0.159559 0.181022 0.193308 0.197773 0.206288 0.217206 0.231133 0.237762 0.249806 0.255641 0.258129 0.286593 0.300913 0.303621 0.307412 0.312578 0.323368 0.324664 0.334869 0.339044 0.344534 0.348141 0.354077 0.357729 0.362337 0.363928 0.369003 0.378249 0.380434 0.382464 0.389214 0.394838 0.396460 0.405551 0.415384 0.425151 0.436942 0.444071 0.454950 0.467527 0.487229 0.492524 0.506861 0.517314 0.521797 0.547691 0.557181 0.572040 0.576959 0.583474 0.594824 0.620237 0.625617 0.626636 0.634887 0.647325 0.661628 0.663906 0.667980 0.684875 0.691312 0.692933 0.709474 0.749389 0.757326 0.765971 0.770096 0.791784 0.805195 0.818885 0.829744 0.847442 0.865806 0.870901 0.903550 0.905645 0.916915 0.928824 0.936390 0.961111 0.981483 0.984118 0.987698 1.019115 1.060802 1.078490 1.098062 1.112404 1.137203 1.166082 1.208660 1.239641 1.265781 1.286340 1.348999 1.370012 1.402768 1.446201 1.477406 1.576132 5.084831 5.116236 5.156576 5.843102 5.845116 5.880794 5.884235 5.908606 5.947159 7.373520 8.731820 8.897972 22.227485 22.251159 22.497592 22.503543 22.525014 22.557601 22.606145 22.622637 22.641489 22.657947 22.743084 22.745375 31.463587 31.505568 41.404976 41.436125 191.612438 217.626885 217.811429 137.016853 137.016870 121.097528 29.119334 29.119482 22.045873 22.048222 15.956194 15.956296 15.955867 15.955217 15.953808 15.954753 15.953951 15.954921 15.953892 15.956093 15.956093 15.956263 21.398228 21.398294 18.404056 20.478763 20.478673 20.497580 20.498288 20.498026 20.498099 17.465342 17.471584 17.477012 2.601488 1.814697 2.857735 1.980790 2.084314 1.533878 2.764730 2.188216 1.785630 1.627079 2.006373 2.110309 2.471146 1.482330 1.490552 1.803907 1.839239 1.356039 1.345234 1.544186 1.686355 1.556836 1.604711 1.456642 1.800178 1.481682 1.445053 1.643961 1.193728 1.440543 2.390503 2.110744 1.075432 1.600703 1.523858 1.490116 1.391425 1.819112 2.291322 1.832083 2.398171 2.073673 1.561355 1.237194 1.717871 2.113412 2.252823 2.345493 1.757295 1.997051 2.452153 1.923342 1.402325 1.677811 2.607054 2.021040 2.612224 2.714995 2.963287 2.760518 1.396602 1.340747 1.760890 1.904044 1.335719 1.330962 1.190647 1.446543 1.260743 1.405869 1.383885 1.402893 1.641802 1.404318 1.021985 1.300319 1.255975 1.670794 1.305973 1.378572 1.382344 1.342270 1.347504 1.178802 1.877939 1.589295 1.747122 1.457638 1.817171 1.782781 1.814358 1.889819 1.878529 2.048429 1.735178 1.627275 1.704334 1.708193 2.290766 1.826492 2.129292 2.002068 1.925088 1.762239 2.164804 2.023759 2.161402 1.880961 2.029572 1.851038 1.954774 1.983889 1.964368 2.351674 2.552454 2.299399 2.220318 2.585446 2.248926 2.308773 2.609239 2.670693 3.188535 2.699351 3.062438 2.274137 2.634052 2.623241 2.549689 2.689087 2.639126 2.744161 2.823702 2.601567 3.181317 2.570946 2.613050 2.689062 2.745442 2.715576 2.712306 2.711307 2.882470 2.922985 2.804492 2.912274 2.927892 2.959605 2.856516 2.849086 2.949717 3.039781 3.026721 3.058276 3.074316 3.084140 3.397112 3.073699 2.916477 2.878523 2.672196 3.705289 2.689140 2.755547 2.797658 2.807371 3.619730 4.089112 4.174288 3.283727 3.572592 4.375756 13.883581 13.837148 13.852358 16.525090 16.518741 16.514712 16.575360 16.578650 16.511431 29.734673 34.830368 34.911543 57.410786 57.407893 57.410591 57.408438 57.406149 57.406015 57.394671 57.393427 57.395229 57.397545 57.382573 57.382371 80.070714 80.066808 105.858227 105.853651 495.342089 561.848090 562.048804 2.032937306580D+03 PT8596.700S 2018-03-23T07:28:33.000+01:00 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 29 Cl Cl S O 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 0.032881 0.030656 1.147998 -0.564046 -0.535309 -0.797429 -0.630539 0.325861 -0.075668 0.253190 -0.249212 -0.272737 -0.201909 -0.370048 -0.180479 -0.133843 -0.201531 -0.212696 -0.218907 0.365985 0.332083 0.283083 0.278951 0.253716 0.246413 0.248955 0.244317 0.293665 0.306599 0.00000 -14.04258 -14.03789 -9.99696 -9.99093 -9.98453 -9.96868 -9.96568 -9.94225 -9.94181 -9.94148 -9.93981 -9.93919 -9.93825 -9.93778 -9.20238 -9.19341 -7.85725 -7.02844 -7.01965 -7.01452 -7.01359 -7.00522 -7.00481 -5.87789 -5.87567 -5.87249 -0.95530 -0.89023 -0.87275 -0.84242 -0.83400 -0.81192 -0.78917 -0.75673 -0.71937 -0.70895 -0.69273 -0.66174 -0.62884 -0.59725 -0.57928 -0.56200 -0.55165 -0.51593 -0.49649 -0.49250 -0.47607 -0.44220 -0.44092 -0.43692 -0.42423 -0.42037 -0.41739 -0.41496 -0.40737 -0.38733 -0.38597 -0.38028 -0.35725 -0.35441 -0.34647 -0.34173 -0.33538 -0.31283 -0.29325 -0.28767 -0.27417 -0.26573 -0.26277 -0.25919 -0.25689 -0.24615 -0.24238 -0.23836 -0.22479 -0.19552 -0.14418 -0.08214 -0.06931 -0.05699 -0.05282 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-0.03251 -0.01199 -0.03856 -0.02823 -0.01901 -0.01047 -0.02315 -0.01572 0.00237 -0.04724 -0.00442 0.01524 0.01067 -0.01181 -0.02327 0.02171 -0.01988 0.00566 0.00949 -0.00567 -0.00270 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 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 29 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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|29 H 1S|2S 0.74384 1.22401 0.97483 1.00990 1.09286 0.92185 1.79563 1.78933 1.80234 0.22768 0.22830 0.22772 0.83488 0.75356 0.91414 0.80718 0.69353 0.96357 0.74384 1.22400 0.97486 1.00990 1.09420 0.92225 1.78285 1.80310 1.80131 0.22875 0.22700 0.22775 0.67140 0.93131 0.90143 0.57258 0.93189 0.94457 0.74114 1.22721 0.97955 1.00387 1.15767 0.62723 1.79636 1.79515 1.79804 0.20949 0.20924 0.20994 0.68840 0.67831 0.69999 0.43030 0.37087 0.50243 1.13288 0.85891 0.98094 1.01496 1.09352 0.96182 1.19375 0.43622 0.36693 0.50117 1.13288 0.85890 0.98236 1.01624 1.06001 1.20743 0.98001 0.41620 0.49856 0.37298 1.15993 0.83023 0.88117 0.88623 0.94964 1.06597 0.85017 0.21266 0.28622 0.36283 1.15904 0.83134 0.81612 0.76797 1.01105 0.97128 1.17081 0.25373 0.18289 0.50057 1.17432 0.81405 0.76108 0.33321 0.84257 0.90746 0.84321 -0.03241 0.04079 0.20248 1.17449 0.81391 0.75283 0.59489 0.86098 0.84993 0.84914 0.01428 -0.01377 0.19881 1.17444 0.81398 0.77407 0.32071 0.90008 0.88266 0.76994 -0.11699 -0.10412 0.15641 1.17437 0.81403 0.75369 0.52999 0.89780 0.94480 0.77339 -0.00697 0.16000 0.20440 1.17440 0.81407 0.75672 0.54097 0.87938 0.95267 0.77817 -0.01340 0.16680 0.19210 1.17439 0.81407 0.75593 0.53906 0.93833 0.88736 0.78749 0.18282 -0.04653 0.20965 1.17427 0.81413 0.74360 0.52743 0.88898 0.92889 0.83280 0.05618 0.16992 0.23884 1.17440 0.81400 0.73795 0.66413 0.88015 0.81645 0.86454 0.01336 -0.10960 0.23955 1.17449 0.81392 0.74731 0.67304 0.77956 0.93443 0.82016 -0.02230 -0.09180 0.22733 1.17443 0.81416 0.75859 0.52247 0.91768 0.89773 0.78416 0.15673 -0.03961 0.21700 1.17443 0.81415 0.75773 0.52325 0.89024 0.92410 0.78634 -0.01284 0.14639 0.21074 1.17444 0.81417 0.75950 0.52596 0.90389 0.92061 0.77190 0.07825 0.08315 0.18665 0.49507 0.21985 0.50798 0.22972 0.50665 0.20533 0.50640 0.20533 0.50915 0.23214 0.51381 0.24330 0.51420 0.24453 0.51437 0.24696 0.49298 0.19131 0.47959 0.15556 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 29 Cl Cl S O 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 -0.005157 0.007026 0.874796 -0.541114 -0.525564 -0.485053 -0.664801 0.113238 -0.095499 0.428824 -0.245504 -0.241878 -0.242576 -0.375038 -0.094930 -0.056130 -0.203336 -0.214524 -0.218535 0.285079 0.262293 0.288019 0.288267 0.258715 0.242882 0.241269 0.238665 0.315712 0.364852 0.00000 -1.06446390e+00 2.55242005e+00 -1.45162857e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7056 6.4876 -3.6897 7.9387 -129.7850 -121.3556 -139.0506 -3.9267 2.6606 5.9149 0.2788 8.7081 -8.9869 -3.9267 2.6606 5.9149 -378.5729 166.6060 28.1838 -78.6132 110.0609 -2.8574 -75.4064 38.9932 -1.3162 -14.1898 -8659.4254 -2162.5690 -639.7448 1019.6355 533.0038 955.4005 -33.8366 412.1343 -77.0539 -1801.2088 -1633.1712 -472.5553 -26.3828 117.0129 372.2006 0 -2040.0779746 4.737E-9 1.853E-5 0.2072459,6.4742955,-6.6815414,-2.9194023,1.9780705,4.3975702 C01 [X(C12H10Cl2N2O2S1)] -1.0644639 2.5524201 -1.4516286 @ 0.000008707 -0.000016576 -0.000004092 -0.000004247 -0.000007603 -0.000003293 -0.000046056 0.000024270 0.000024864 0.000012650 0.000005482 -0.000036504 0.000009801 -0.000001358 -0.000033893 0.000022057 -0.000023435 -0.000009358 0.000010685 -0.000000663 0.000001323 -0.000013177 0.000005185 -0.000014132 -0.000018643 0.000023669 0.000029971 -0.000014037 0.000023462 0.000008116 0.000028203 -0.000024926 0.000003853 0.000017012 -0.000005027 0.000001633 0.000001281 -0.000023893 0.000000671 0.000025393 0.000017333 0.000008210 -0.000026939 0.000080518 -0.000000763 -0.000037323 -0.000056528 -0.000007173 0.000003940 0.000018634 0.000004098 -0.000007026 -0.000004760 0.000002355 0.000011983 -0.000012897 0.000000926 -0.000015328 0.000002692 0.000005642 -0.000009237 -0.000003668 -0.000010919 0.000002672 0.000004724 -0.000003151 0.000000175 -0.000001692 0.000000205 0.000000464 -0.000008516 0.000003738 0.000004265 0.000008939 0.000004429 -0.000000733 -0.000003532 0.000004168 0.000007623 0.000001367 0.000005830 -0.000006494 -0.000030905 0.000003332 0.000032332 0.000009705 0.000009914 307.11159999999984 AuxInfo=1/0/N:11,14,15,16,8,10,1,2,6,7;19,17,18,12,13,9,4,5,3/E:;(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:29ClClS3O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;;s6;s3;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s12;s13;s17s18;s6;s11;s12;s13;s14;s17;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000278975 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H10Cl2N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.11159999999984 0 1 AuxInfo=1/0/N:11,14,15,16,8,10,1,2,6,7;19,17,18,12,13,9,4,5,3/E:;(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:29ClClS3O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;;s6;s3;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s12;s13;s17s18;s6;s11;s12;s13;s14;s17;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5250.inp" -scrdir="/scratch/" chk=000278975-Freq.chk nprocshared=4 mem=3GB #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 000278975 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 35 35 32 16 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 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 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 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| 0.000141 0.000044 0.067183 0.020369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.873647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.2399501359 234 532 234 81 81 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 29 29 29 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 0 307.11159999999984 AuxInfo=1/0/N:11,14,15,16,8,10,1,2,6,7;19,17,18,12,13,9,4,5,3/E:;(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:29ClClS3O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;;s6;s3;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s12;s13;s17s18;s6;s11;s12;s13;s14;s17;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.281052 0.000000 6.309590 7.112372 0.000000 6.863468 8.270224 1.643644 0.000000 5.813815 6.289015 1.640329 2.869953 0.000000 5.276595 6.026768 2.245560 3.161962 3.136328 0.000000 6.036594 5.206301 3.780150 5.289388 3.839054 2.715608 0.000000 4.122352 4.641036 2.999352 4.085063 3.182132 1.389481 2.426911 0.000000 7.988067 8.282909 1.895386 2.840752 2.845633 3.317527 3.937912 4.242686 0.000000 4.663556 4.094084 3.725555 5.121789 3.569065 2.412008 1.373861 1.452776 4.503274 0.000000 2.776753 4.105617 3.803124 4.552132 3.735168 2.502012 3.723792 1.430087 5.372001 2.481543 0.000000 9.007771 9.520076 2.838459 3.091309 4.088993 4.053676 4.998158 5.220148 1.404390 5.625364 6.328485 0.000000 8.354843 8.112224 2.843046 4.090501 3.109025 4.038529 3.675645 4.649632 1.405005 4.471795 5.855298 2.479168 0.000000 4.133337 2.758408 4.904642 6.278527 4.380200 3.715804 2.450544 2.480839 5.773283 1.422198 2.837768 6.972141 5.582089 0.000000 1.810415 2.812455 4.958374 5.818379 4.522312 3.760665 4.226342 2.461444 6.461527 2.853150 1.396413 7.534966 6.730444 2.462568 0.000000 2.823674 1.805888 5.408793 6.563883 4.789757 4.222012 3.716657 2.835309 6.619638 2.446145 2.435489 7.802411 6.599238 1.401553 1.423966 0.000000 10.277767 10.519417 4.155169 4.481943 5.219134 5.242882 5.699969 6.369260 2.411969 6.558639 7.575300 1.414962 2.845196 7.881712 8.727764 8.850542 0.000000 9.716163 9.277307 4.157818 5.214617 4.498526 5.232567 4.597681 5.916053 2.411955 5.611344 7.188979 2.845017 1.414484 6.696349 8.050431 7.821222 2.457759 0.000000 10.590836 10.407505 4.672830 5.370778 5.382363 5.734905 5.525181 6.661232 2.777556 6.548564 7.944649 2.452908 2.453206 7.757963 8.950406 8.855212 1.414920 1.415743 0.000000 5.264338 6.549212 2.510887 2.843118 3.597332 1.040699 3.742347 2.031786 3.788885 3.314169 2.629432 4.281018 4.749602 4.500020 4.009440 4.760960 5.563236 5.929305 6.267152 0.000000 2.894481 4.970607 3.870597 4.209603 4.010765 2.771024 4.607270 2.185731 5.599589 3.474210 1.095102 6.402732 6.299868 3.932607 2.158537 3.429036 7.733566 7.649897 8.274967 2.471805 0.000000 8.940233 9.815225 2.937578 2.622061 4.401220 4.055941 5.543852 5.331855 2.173893 5.990895 6.296202 1.094754 3.459567 7.360735 7.595384 8.049577 2.200206 3.939035 3.456997 4.009238 6.188500 0.000000 7.749518 7.268850 2.944928 4.409723 2.646660 4.029561 3.261550 4.308334 2.174814 3.934727 5.434786 3.459961 1.095457 4.858118 6.129837 5.867702 3.939916 2.200602 3.458218 4.846619 6.000308 4.344487 0.000000 4.984575 2.862617 5.675344 7.148402 5.059026 4.599336 2.722212 3.479581 6.292956 2.190341 3.931524 7.518231 5.873480 1.094011 3.447304 2.160993 8.284133 6.842095 7.983369 5.461389 5.026271 8.024754 5.079567 0.000000 11.127813 11.502973 5.013750 5.071141 6.190902 6.014042 6.645809 7.227965 3.409023 7.500333 8.406356 2.175369 3.940158 8.855644 9.615232 9.803646 1.094991 3.449499 2.181810 6.209976 8.481999 2.535854 5.034788 9.281415 0.000000 10.197968 9.425351 5.018405 6.188484 5.091429 6.001844 4.910979 6.514010 3.409567 5.990995 7.785583 3.940073 2.175588 6.919427 8.507744 8.110499 3.449158 1.095176 2.182189 6.786693 8.349278 5.033933 2.536913 6.897659 4.353022 0.000000 11.640189 11.324361 5.768189 6.424652 6.437339 6.765777 6.380703 7.683118 3.872945 7.487272 8.993621 3.442951 3.443210 8.662560 9.974782 9.814283 2.177014 2.177857 1.095393 7.304871 9.347111 4.363705 4.364959 8.804365 2.509262 2.509558 0.000000 6.652975 5.316897 4.640538 6.200299 4.536995 3.729336 1.016247 3.368395 4.552791 2.097092 4.569853 5.613740 4.003771 2.695390 4.859681 4.083926 6.124600 4.710081 5.728648 4.754819 5.519612 6.277013 3.503454 2.540698 7.081547 4.802422 6.469119 0.000000 6.546836 6.101226 3.306927 4.720700 3.771658 2.290611 1.022030 2.563216 3.225184 2.056686 3.984410 4.126504 3.165372 3.351984 4.765057 4.501056 4.820420 4.038445 4.778319 3.282874 4.690926 4.650529 3.058084 3.732273 5.717879 4.525103 5.656470 1.767626 0.000000 C12H10Cl2N2O2S 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 0 307.11159999999984 AuxInfo=1/0/N:11,14,15,16,8,10,1,2,6,7;19,17,18,12,13,9,4,5,3/E:;(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:29ClClS3O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;;s6;s3;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s12;s13;s17s18;s6;s11;s12;s13;s14;s17;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6396657 0.1310467 0.1166131 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= 10731 NPrTT= 53076 LenC2= 8900 LenP2D= 27541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.64D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 216 217 217 217 217 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2039.46310663799 -2039.62288377157 -0.159777133576 -2039.31895930105 0.303924470522 -2038.67099184651 0.647967454539 -2039.62079797115 -0.949806124644 -2039.84261010897 -0.221812137820 -2039.91628842673 -0.073678317755 -2040.05996965116 -0.143681224436 -2040.07430751289 -0.014337861725 -2040.07685088499 -0.002543372100 -2040.07773367017 -0.000882785183 -2040.07797736483 -0.000243694659 -2040.07802146923 -0.000044104395 -2040.07802524005 -0.000003770829 -2040.07795576301 0.000069477043 -2040.07795293208 0.000002830930 -2040.07795615248 -0.000003220396 -2040.07795623016 -0.000000077683 -2040.07795639954 -0.000000169382 -2040.07795641840 -0.000000018857 -2040.07795642077 -0.000000002372 -2040.07795642108 -0.000000000307 -2040.07795642113 -0.000000000048 -2040.07795642115 -0.000000000019 -2040.07795642117 -0.000000000027 -2040.07795642 25 2.032937542331e+03 -8.271637905452e+03 2.470382456563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 402653184 MDV= 24465861 LenX= 24465861 LenY= 24410664 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= 27495 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499003. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.38D-14 1.11D-09 XBig12= 2.48D+03 4.12D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.38D-14 1.11D-09 XBig12= 7.30D+02 3.81D+00. 87 vectors produced by pass 2 Test12= 1.38D-14 1.11D-09 XBig12= 5.44D+00 3.13D-01. 87 vectors produced by pass 3 Test12= 1.38D-14 1.11D-09 XBig12= 8.64D-03 1.26D-02. 80 vectors produced by pass 4 Test12= 1.38D-14 1.11D-09 XBig12= 2.51D-06 1.56D-04. 20 vectors produced by pass 5 Test12= 1.38D-14 1.11D-09 XBig12= 2.40D-10 1.50D-06. 3 vectors produced by pass 6 Test12= 1.38D-14 1.11D-09 XBig12= 2.36D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 451 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.657 17.097 207.898 -8.445 -6.885 115.378 896.443 207.773 598.584 32.096 19.639 314.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2100.600S 2018-03-23T07:38:03.000+01:00 -100.72345 -100.71453 -88.26409 -18.76829 -18.76624 -14.04258 -14.03787 -9.99695 -9.99093 -9.98453 -9.96868 -9.96568 -9.94224 -9.94181 -9.94148 -9.93981 -9.93917 -9.93825 -9.93777 -9.20237 -9.19342 -7.85724 -7.02844 -7.01965 -7.01452 -7.01358 -7.00522 -7.00481 -5.87789 -5.87567 -5.87249 -0.95530 -0.89023 -0.87275 -0.84242 -0.83399 -0.81192 -0.78917 -0.75673 -0.71936 -0.70895 -0.69273 -0.66174 -0.62884 -0.59725 -0.57928 -0.56200 -0.55164 -0.51593 -0.49648 -0.49249 -0.47606 -0.44219 -0.44091 -0.43692 -0.42423 -0.42037 -0.41739 -0.41496 -0.40737 -0.38733 -0.38597 -0.38027 -0.35724 -0.35441 -0.34647 -0.34173 -0.33538 -0.31283 -0.29326 -0.28767 -0.27416 -0.26573 -0.26277 -0.25919 -0.25689 -0.24615 -0.24238 -0.23836 -0.22479 -0.19552 -0.14418 -0.08213 -0.06931 -0.05698 -0.05281 -0.04332 -0.02690 -0.00596 0.00591 0.01278 0.03744 0.06342 0.07122 0.08367 0.09427 0.10499 0.10988 0.11774 0.12038 0.13523 0.13693 0.14171 0.15957 0.18102 0.19335 0.19780 0.20630 0.21721 0.23114 0.23778 0.24982 0.25564 0.25820 0.28665 0.30092 0.30365 0.30741 0.31259 0.32338 0.32470 0.33489 0.33905 0.34454 0.34814 0.35411 0.35772 0.36237 0.36397 0.36902 0.37828 0.38045 0.38247 0.38925 0.39486 0.39646 0.40557 0.41541 0.42515 0.43696 0.44407 0.45495 0.46751 0.48722 0.49253 0.50686 0.51729 0.52179 0.54769 0.55718 0.57203 0.57696 0.58344 0.59483 0.62023 0.62562 0.62658 0.63486 0.64732 0.66161 0.66390 0.66797 0.68488 0.69131 0.69295 0.70947 0.74940 0.75731 0.76598 0.77010 0.79177 0.80520 0.81888 0.82974 0.84743 0.86580 0.87090 0.90355 0.90564 0.91693 0.92884 0.93642 0.96113 0.98147 0.98413 0.98771 1.01910 1.06080 1.07858 1.09802 1.11242 1.13724 1.16614 1.20865 1.23966 1.26580 1.28635 1.34902 1.37004 1.40275 1.44620 1.47740 1.57615 5.08485 5.11624 5.15659 5.84310 5.84512 5.88079 5.88424 5.90861 5.94716 7.37354 8.73183 8.89798 22.22749 22.25117 22.49760 22.50355 22.52502 22.55760 22.60615 22.62264 22.64150 22.65795 22.74309 22.74538 31.46359 31.50558 41.40497 41.43612 191.61244 217.62689 217.81143 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 29 Cl Cl S O 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 -0.005155 0.007031 0.874808 -0.541112 -0.525554 -0.485091 -0.664796 0.113406 -0.095556 0.428716 -0.245464 -0.241924 -0.242522 -0.374984 -0.094875 -0.056221 -0.203314 -0.214484 -0.218556 0.285052 0.262305 0.288022 0.288244 0.258685 0.242880 0.241252 0.238667 0.315714 0.364826 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 Cl Cl S O O N N C C C C C C C C C C C C -0.005155 0.007031 0.874808 -0.541112 -0.525554 -0.200039 0.015744 0.113406 -0.095556 0.428716 0.016841 0.046097 0.045721 -0.116299 -0.094875 -0.056221 0.039566 0.026769 0.020112 0.00000 1.59546667e+00 -2.25300286e+00 -1.46123859e+00 4.01657125e+02 1.70971615e+01 2.07898163e+02 -8.44546651e+00 -6.88487019e+00 1.15378292e+02 -11.1323 -5.8367 -2.1683 -0.0026 -0.0016 -0.0010 12.9946 19.8666 32.4319 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 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|A|A|A 11.6238 19.8068 32.3984 47.3787 58.5530 83.4684 111.5656 133.3490 154.1910 155.8576 185.9928 194.9087 240.9686 248.5605 269.9199 322.9816 334.7861 347.6475 363.0133 380.4954 393.7888 403.0678 416.1702 453.2482 488.9963 499.3502 520.1672 601.8300 607.4331 621.7499 627.0409 651.3649 651.8635 692.3495 730.5461 758.8873 782.6571 798.0412 844.3884 850.8851 862.4603 888.9433 918.6975 926.3020 933.9821 976.7747 982.9854 1003.7048 1007.2847 1034.2145 1044.2792 1075.1288 1106.0725 1126.2503 1172.2453 1176.6591 1229.9424 1291.8769 1299.0347 1301.1350 1382.2874 1403.7730 1410.8833 1433.8722 1450.2851 1476.5087 1541.0106 1575.4943 1583.2257 1600.4959 1618.6978 3134.9866 3143.9962 3153.2338 3157.1451 3160.6756 3162.1669 3172.9707 3343.8850 3501.3282 3673.0248 7.6892 7.1822 7.3771 5.9193 9.1109 8.4568 9.7846 6.9914 8.0845 6.2089 27.5733 6.3603 8.6385 6.4129 7.6048 5.0730 4.6500 7.7744 9.6969 6.5521 7.5322 2.8233 6.0118 1.3950 2.6140 4.1389 4.0730 5.8664 1.8126 5.8528 2.5173 6.8907 6.7135 2.3938 2.8231 1.4212 10.8304 4.1236 1.6673 1.2448 1.5788 2.0530 8.0157 2.7705 1.3512 6.1588 1.3873 1.3504 4.2630 1.5634 2.0806 1.5464 1.9538 1.5894 1.0562 1.1244 1.4865 2.7969 2.2179 1.3090 8.6353 6.3608 5.3769 2.2213 2.0232 4.0177 6.2767 5.7299 2.0612 6.8752 2.1233 1.0856 1.0884 1.0927 1.0922 1.0927 1.0966 1.1015 1.0759 1.0476 1.1011 0.0006 0.0017 0.0046 0.0078 0.0184 0.0347 0.0718 0.0732 0.1132 0.0889 0.5620 0.1424 0.2955 0.2334 0.3264 0.3118 0.3071 0.5536 0.7529 0.5589 0.6882 0.2702 0.6135 0.1688 0.3683 0.6081 0.6493 1.2519 0.3941 1.3330 0.5831 1.7225 1.6808 0.6761 0.8877 0.4822 3.9088 1.5473 0.7004 0.5310 0.6919 0.9558 3.9860 1.4006 0.6944 3.4620 0.7898 0.8015 2.5484 0.9852 1.3368 1.0532 1.4083 1.1878 0.8551 0.9173 1.3249 2.7502 2.2052 1.3057 9.7213 7.3850 6.3061 2.6908 2.5072 5.1606 8.7820 8.3798 3.0441 10.3763 3.2779 6.2862 6.3390 6.4012 6.4141 6.4315 6.4605 6.5336 7.0883 7.5666 8.7524 0.4550 0.0198 0.3787 0.5412 1.4904 1.5984 28.8133 6.8933 1.8223 2.8495 0.2345 13.8527 10.9113 1.0077 30.5123 3.5509 8.2807 14.7806 12.4013 22.1202 56.1139 1.2495 19.0350 136.7513 4.5239 70.7061 1.7735 1.1818 37.7143 5.6393 50.7750 12.1719 8.8544 18.3790 6.8639 59.8305 94.9118 8.6442 25.2058 2.2119 20.4046 134.3607 46.9481 17.3247 1.0500 10.3112 0.9616 0.8866 3.4455 8.1929 23.4960 7.8614 56.5540 31.5978 0.0141 18.9626 37.7547 196.8245 20.5743 2.2726 4.1089 55.8564 6.1017 14.4123 20.1650 94.2274 151.2159 10.0235 21.2816 0.7793 223.2550 0.7516 8.4030 2.0390 0.1043 2.1534 4.9579 40.1779 12.1574 51.0614 49.1667 17 17 16 8 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 0.01 -0.07 0.16 0.08 -0.10 -0.04 0.01 0.10 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