Gaussian 09 GINC-KIMIK2019 CBGUSER 000280510 EM64L-G09RevD.01 24-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 257.0511999999999 0 1 AuxInfo=1/0/N:17,13,15,14,10,12,16,5,8,11,7,6,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s4s5;s6;s3s4s8;s5;s1s6;s7;s8;s10;s11;s2s12s14;s13s15;s4;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16206.inp" -scrdir="/scratch/" chk=000280510.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 000280510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 10 10 11 12 12 13 13 14 14 15 15 17 11 16 9 7 9 18 6 7 10 8 11 12 9 13 14 19 15 16 20 17 21 16 22 17 23 24 1.724 1.7241 1.2164 1.4075 1.4229 1.0251 1.4637 1.4248 1.4112 1.4171 1.4132 1.4145 1.4787 1.4064 1.3911 1.0918 1.3958 1.3856 1.089 1.3907 1.0962 1.4014 1.0897 1.3999 1.0933 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 6 6 7 5 5 8 4 4 5 6 6 9 3 3 4 5 5 14 1 1 6 7 7 16 8 8 17 10 10 16 11 11 17 2 2 12 13 13 15 4 4 4 5 5 5 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 9 18 18 7 10 10 8 11 11 5 12 12 9 13 13 4 8 8 14 19 19 6 15 15 16 20 20 17 21 21 16 22 22 17 23 23 12 14 14 15 24 24 122.9893 119.2367 117.579 118.702 124.1429 117.1134 118.5886 125.5281 115.8707 120.0653 118.4999 121.3885 121.4189 121.744 116.7437 117.4952 126.53 115.9243 121.6871 120.6856 117.5699 121.7937 115.8165 122.2718 118.1504 120.9457 120.8993 120.1835 118.9115 120.9011 118.9916 120.6186 120.3894 120.0399 120.0658 119.8884 119.0653 118.8805 122.0361 119.3086 120.5838 120.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 18 7 7 18 18 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 5 5 6 6 13 13 6 6 9 9 5 5 19 19 1 1 6 6 7 7 20 20 8 8 21 21 10 10 22 22 11 11 23 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 5 12 5 12 3 8 3 8 8 11 8 11 4 12 4 12 14 19 14 19 9 13 9 13 1 15 1 15 16 20 16 20 3 4 3 4 17 21 17 21 16 22 16 22 17 23 17 23 2 14 2 14 15 24 15 24 2 12 2 12 13 24 13 24 4.5998 -172.9584 179.3983 1.8401 171.7263 -10.6878 -3.1533 174.4326 -16.6798 161.9705 160.8978 -20.4518 9.4375 -173.0763 -168.3102 9.176 174.7776 -8.0434 -7.6094 169.5696 10.4884 -173.1394 -168.2909 8.0813 -10.8713 173.2442 167.8116 -8.0729 173.0137 -6.2097 -4.5107 176.2659 -179.8004 2.8647 3.6541 -173.6808 -2.7807 177.9282 173.7527 -5.5384 1.4466 -178.7691 -175.8167 3.9676 -173.3952 5.7221 2.7194 -178.1634 179.4937 -2.0752 -1.2825 177.1486 -3.0003 178.6394 176.2766 -2.0838 -177.9367 3.6293 2.2785 -176.1554 3.0494 -178.5819 -176.0694 2.2992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 142 144 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 24 24 24 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= 7750 NPrTT= 39157 LenC2= 6873 LenP2D= 22823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.72D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.01118 0.01482 0.01518 0.01653 0.01682 0.01769 0.01861 0.01964 0.02036 0.02055 0.02087 0.02090 0.02112 0.02131 0.02137 0.02158 0.02168 0.02209 0.02529 0.04423 0.14007 0.15869 0.15970 0.16002 0.16002 0.16011 0.16064 0.16924 0.22091 0.22203 0.22484 0.23530 0.23984 0.24603 0.24816 0.24969 0.25005 0.25391 0.26066 0.27640 0.32319 0.34105 0.34402 0.34443 0.34712 0.34837 0.34877 0.34971 0.37975 0.38369 0.39980 0.40966 0.41870 0.42896 0.43003 0.43542 0.43845 0.44540 0.45458 0.45960 0.46086 0.47005 0.50556 0.74204 0.84502 RFO step: Lambda=-2.80644035D-08. 1 2 0.00090837 0.00000039 0.00000049 0.00000041 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 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 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 3.48111 3.43503 2.39874 2.64393 2.63654 1.93623 2.80403 2.71858 2.69651 2.73508 2.71005 2.68175 2.81352 2.67415 2.65667 2.05463 2.65749 2.64102 2.06869 2.64740 2.06758 2.66342 2.06505 2.66825 2.06656 2.06714 2.19311 2.08014 2.00994 2.06524 2.19452 2.02343 2.06383 2.23205 1.98730 2.10185 2.05301 2.12832 2.13241 2.14508 2.00569 2.10246 2.17080 2.00993 2.14410 2.09176 2.04733 2.17378 1.95489 2.15451 2.07868 2.09695 2.10756 2.10429 2.04618 2.13272 2.07418 2.10295 2.10605 2.10349 2.07541 2.10429 2.07927 2.08626 2.11766 2.07170 2.11638 2.09511 0.00051 -3.14086 3.14122 -0.00015 3.14074 -0.00102 -0.00001 3.14142 -0.00100 3.14064 3.14026 -0.00129 0.00056 -3.14126 -3.14073 0.00064 3.14145 -0.00026 -0.00047 3.14100 0.00048 -3.14130 -3.14116 0.00025 -0.00050 3.14138 3.14114 -0.00017 3.14103 -0.00039 -0.00034 3.14142 -3.14127 0.00050 0.00049 -3.14093 -0.00015 3.14146 3.14127 -0.00030 0.00001 3.14156 -3.14146 0.00008 -3.14136 0.00018 -0.00002 3.14152 -3.14158 -0.00016 -0.00016 3.14126 -0.00005 -3.14153 3.14152 0.00004 -3.14145 0.00032 0.00020 -3.14122 0.00014 -3.14157 -3.14140 0.00007 0.00001 0.00003 -0.00005 0.00001 0.00004 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00007 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00034 -0.00045 -0.00002 -0.00013 0.00032 0.00046 0.00001 0.00015 0.00073 0.00067 0.00095 0.00089 -0.00029 -0.00017 -0.00049 -0.00037 0.00007 0.00013 0.00029 0.00035 -0.00061 -0.00044 -0.00056 -0.00039 0.00078 0.00052 0.00072 0.00046 0.00030 0.00022 0.00019 0.00010 0.00019 0.00004 0.00003 -0.00012 0.00005 0.00003 0.00021 0.00019 -0.00002 -0.00002 -0.00008 -0.00007 -0.00042 -0.00033 -0.00019 -0.00010 0.00002 0.00010 0.00010 0.00019 0.00025 0.00010 0.00028 0.00013 -0.00010 -0.00018 -0.00010 -0.00019 -0.00019 -0.00004 -0.00028 -0.00013 0.00007 0.00006 -0.00008 0.00000 0.00007 0.00000 -0.00001 -0.00002 -0.00002 0.00005 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00004 -0.00001 0.00005 -0.00001 -0.00001 0.00001 -0.00024 -0.00037 0.00020 0.00007 0.00042 0.00046 0.00000 0.00004 0.00033 0.00024 0.00056 0.00047 -0.00018 -0.00005 -0.00039 -0.00026 -0.00005 0.00004 0.00018 0.00027 -0.00010 -0.00003 -0.00002 0.00005 0.00007 -0.00007 -0.00002 -0.00016 0.00027 0.00016 0.00014 0.00003 -0.00024 -0.00028 -0.00030 -0.00034 0.00009 0.00002 0.00015 0.00008 0.00002 0.00008 -0.00007 -0.00001 0.00002 0.00001 0.00014 0.00013 -0.00006 0.00008 0.00005 0.00019 -0.00012 -0.00008 -0.00005 -0.00001 -0.00002 -0.00016 -0.00008 -0.00022 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00009 -0.00007 0.00001 0.00007 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00008 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00006 0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00006 -0.00003 0.00009 0.00001 -0.00001 0.00000 -0.00058 -0.00082 0.00018 -0.00007 0.00074 0.00093 0.00001 0.00019 0.00106 0.00091 0.00152 0.00136 -0.00047 -0.00022 -0.00088 -0.00063 0.00003 0.00018 0.00047 0.00062 -0.00071 -0.00048 -0.00058 -0.00035 0.00084 0.00044 0.00070 0.00030 0.00057 0.00037 0.00032 0.00013 -0.00005 -0.00025 -0.00027 -0.00046 0.00015 0.00005 0.00037 0.00027 0.00000 0.00006 -0.00015 -0.00008 -0.00040 -0.00033 -0.00005 0.00003 -0.00004 0.00018 0.00015 0.00038 0.00013 0.00002 0.00023 0.00012 -0.00011 -0.00034 -0.00018 -0.00041 -0.00018 -0.00007 -0.00025 -0.00014 3.48111 3.43512 2.39867 2.64395 2.63662 1.93622 2.80400 2.71856 2.69648 2.73510 2.71002 2.68177 2.81349 2.67415 2.65669 2.05464 2.65748 2.64102 2.06867 2.64739 2.06759 2.66338 2.06503 2.66826 2.06655 2.06714 2.19310 2.08013 2.00995 2.06526 2.19445 2.02348 2.06383 2.23204 1.98731 2.10184 2.05303 2.12831 2.13242 2.14505 2.00572 2.10244 2.17083 2.00991 2.14408 2.09175 2.04736 2.17373 1.95492 2.15453 2.07862 2.09700 2.10757 2.10431 2.04618 2.13270 2.07413 2.10297 2.10608 2.10347 2.07545 2.10427 2.07921 2.08622 2.11775 2.07171 2.11637 2.09511 -0.00007 3.14150 3.14140 -0.00022 3.14148 -0.00009 0.00001 -3.14157 0.00007 3.14156 -3.14141 0.00008 0.00008 -3.14148 3.14157 0.00001 3.14148 -0.00009 0.00000 -3.14157 -0.00024 3.14141 3.14144 -0.00009 0.00034 -3.14137 -3.14135 0.00013 -3.14159 -0.00002 -0.00002 3.14155 -3.14132 0.00025 0.00022 -3.14140 -0.00001 3.14151 -3.14155 -0.00003 0.00001 -3.14157 3.14157 0.00000 3.14142 -0.00014 -0.00007 3.14155 3.14156 0.00003 0.00000 -3.14154 0.00007 -3.14151 -3.14144 0.00016 -3.14156 -0.00002 0.00002 3.14155 -0.00004 3.14155 3.14153 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.005535 0.000908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.395674e-08 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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 10 10 11 12 12 13 13 14 14 15 15 17 11 16 9 7 9 18 6 7 10 8 11 12 9 13 14 19 15 16 20 17 21 16 22 17 23 24 1.8421 1.8177 1.2694 1.3991 1.3952 1.0246 1.4838 1.4386 1.4269 1.4473 1.4341 1.4191 1.4888 1.4151 1.4058 1.0873 1.4063 1.3976 1.0947 1.4009 1.0941 1.4094 1.0928 1.412 1.0936 1.0939 -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 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 7 7 9 6 6 7 5 5 8 4 4 5 6 6 9 3 3 4 5 5 14 1 1 6 7 7 16 8 8 17 10 10 16 11 11 17 2 2 12 13 13 15 4 4 4 5 5 5 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 9 18 18 7 10 10 8 11 11 5 12 12 9 13 13 4 8 8 14 19 19 6 15 15 16 20 20 17 21 21 16 22 22 17 23 23 12 14 14 15 24 24 125.6558 119.1832 115.1609 118.3293 125.7369 115.9338 118.2489 127.887 113.8641 120.4273 117.6289 121.9438 122.1783 122.9039 114.9178 120.4621 124.3776 115.1603 122.8476 119.849 117.3034 124.5487 112.007 123.4443 119.0995 120.1461 120.7543 120.5671 117.2372 122.1957 118.842 120.4901 120.6678 120.5209 118.9121 120.5671 119.1331 119.5337 121.3332 118.6998 121.2595 120.0407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 18 18 7 7 18 18 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 5 5 6 6 13 13 6 6 9 9 5 5 19 19 1 1 6 6 7 7 20 20 8 8 21 21 10 10 22 22 11 11 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 5 12 5 12 3 8 3 8 8 11 8 11 4 12 4 12 14 19 14 19 9 13 9 13 1 15 1 15 16 20 16 20 3 4 3 4 17 21 17 21 16 22 16 22 17 23 17 23 2 14 2 14 15 24 15 24 2 12 2 12 13 24 13 0.0293 180.0417 179.9788 -0.0088 179.951 -0.0584 -0.0003 -180.0097 -0.0571 179.9457 -180.0765 -0.0737 0.032 -179.981 180.0495 0.0365 179.9919 -0.015 -0.0271 -180.034 0.0272 180.017 180.0248 0.0146 -0.0287 -180.0124 -180.026 -0.0097 -180.0322 -0.0225 -0.0195 179.9902 -179.9815 0.0284 0.028 -179.9622 -0.0087 179.9923 -180.0183 -0.0172 0.0007 -180.0021 180.0075 0.0046 180.0133 0.0105 -0.0012 179.9961 180.0008 -0.0091 -0.0089 -180.0188 -0.0031 -179.9964 -180.0042 0.0025 -179.9916 0.0183 0.0113 180.0212 0.008 180.0013 180.0108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.0511999999999 AuxInfo=1/0/N:17,13,15,14,10,12,16,5,8,11,7,6,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s4s5;s6;s3s4s8;s5;s1s6;s7;s8;s10;s11;s2s12s14;s13s15;s4;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.759949 0.000000 6.354665 7.343096 0.000000 5.368143 5.107427 2.258819 0.000000 3.193783 4.534969 4.107829 2.453597 0.000000 2.745330 5.993740 3.665325 2.841070 1.463736 0.000000 4.554213 3.992508 3.556092 1.407458 1.424764 2.485074 0.000000 4.008613 6.772026 2.409895 2.459844 2.477101 1.417147 2.849177 0.000000 5.239114 6.421498 1.216399 1.422861 2.897875 2.525811 2.487217 1.478722 0.000000 3.008726 3.986175 5.485202 3.707846 1.411219 2.540235 2.419548 3.777204 4.285740 0.000000 1.724022 6.919961 4.799861 4.232347 2.558104 1.413236 3.799253 2.398607 3.770668 3.104477 0.000000 5.430105 2.685790 4.673221 2.425190 2.475880 3.793323 1.414476 4.262999 3.751977 2.811977 5.000666 0.000000 4.493051 8.169754 2.850173 3.725953 3.781546 2.466464 4.254484 1.406392 2.456879 4.971382 2.780206 5.667698 0.000000 4.197420 2.696339 6.259123 4.197659 2.447275 3.808833 2.797291 4.914794 5.114282 1.391112 4.472605 2.438005 6.205247 0.000000 2.648851 8.284416 5.041466 5.073751 3.828662 2.460073 4.937337 2.783846 4.254052 4.472058 1.395797 6.236065 2.408329 5.851556 0.000000 5.248256 1.724082 5.902270 3.678133 2.811904 4.272269 2.402081 5.086040 4.879113 2.406004 5.235320 1.385612 6.473921 1.401391 6.583941 0.000000 3.965042 8.840636 4.237858 4.875768 4.310698 2.851808 5.125060 2.424629 3.744849 5.251429 2.421661 6.520726 1.390733 6.598927 1.399933 7.118536 0.000000 6.351634 5.153543 2.465541 1.025123 3.376552 3.864599 2.107418 3.386942 2.103806 4.517339 5.249986 2.606702 4.544185 4.773200 6.061793 3.979628 5.774185 0.000000 2.409381 4.825376 6.145012 4.603387 2.180887 2.807209 3.418295 4.156930 4.949207 1.091829 2.881366 3.899925 5.144761 2.129138 4.171065 3.382276 5.147945 5.481821 0.000000 6.458392 2.840840 4.788353 2.665883 3.463882 4.663563 2.184250 4.896480 4.086239 3.900901 5.938167 1.089026 6.268633 3.424705 7.107830 2.157708 7.254202 2.406795 4.988130 0.000000 5.586249 8.836017 2.517049 4.039405 4.634545 3.446367 4.855968 2.161084 2.628957 5.899445 3.875713 6.236194 1.096202 7.062245 3.410390 7.184197 2.168331 4.678144 6.152358 6.691633 0.000000 4.564750 2.843408 7.327840 5.284380 3.434455 4.695765 3.886315 5.887859 6.176709 2.160298 5.151426 3.419079 7.122863 1.089726 6.516428 2.167134 7.390143 5.840864 2.452536 4.316129 8.023090 0.000000 2.764223 9.040328 6.111012 6.137064 4.713796 3.444252 5.911916 3.876562 5.344559 5.146310 2.161599 7.154763 3.399408 6.512883 1.093272 7.375155 2.163423 7.130204 4.659611 8.067731 4.316278 7.053815 0.000000 4.809097 9.928423 4.905240 5.842460 5.398298 3.940839 6.185965 3.416562 4.614609 6.314206 3.409225 7.589138 2.159580 7.672102 2.162601 8.205967 1.089716 6.690855 6.147057 8.293786 2.508376 8.439956 2.491312 0.000000 0.6295317 0.2705549 0.1915402 -9.97980 -9.97928 -9.97486 -9.95357 -9.94062 -9.93949 -9.93352 -9.92956 -9.92741 -9.92561 -9.92426 -9.92128 -9.20444 -9.19816 -7.02967 -7.02343 -7.01648 -7.01551 -7.01014 -7.00940 -0.99161 -0.88919 -0.85199 -0.83988 -0.79536 -0.78210 -0.73703 -0.70221 -0.69779 -0.67072 -0.62042 -0.59769 -0.58696 -0.54991 -0.52402 -0.51322 -0.48869 -0.47458 -0.45199 -0.43341 -0.42880 -0.41953 -0.41524 -0.41300 -0.40773 -0.37700 -0.37461 -0.37225 -0.36242 -0.35248 -0.34143 -0.33285 -0.32607 -0.31179 -0.29482 -0.28377 -0.27567 -0.26534 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22.53960 22.56180 22.56905 22.59259 22.65450 22.67328 22.68927 22.72652 22.77720 22.78996 31.49243 41.56296 217.76222 217.80395 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72279 -100.71700 -18.74887 -14.05495 -10.01887 -9.97980 -9.97928 -9.97486 -9.95357 -9.94062 -9.93949 -9.93352 -9.92956 -9.92741 -9.92561 -9.92426 -9.92128 -9.20444 -9.19816 -7.02967 -7.02343 -7.01648 -7.01551 -7.01014 -7.00940 -0.99161 -0.88919 -0.85199 -0.83988 -0.79536 -0.78210 -0.73703 -0.70221 -0.69779 -0.67072 -0.62042 -0.59769 -0.58696 -0.54991 -0.52402 -0.51322 -0.48869 -0.47458 -0.45199 -0.43341 -0.42880 -0.41953 -0.41524 -0.41300 -0.40773 -0.37700 -0.37461 -0.37225 -0.36242 -0.35248 -0.34143 -0.33285 -0.32607 -0.31179 -0.29482 -0.28377 -0.27567 -0.26534 -0.23944 -0.22752 -0.22534 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-0.38334 0.05113 0.79053 -0.36626 -0.00531 -0.12572 -0.48423 0.32961 -0.05203 -0.34775 -1.38173 -0.34944 -0.14242 0.62006 0.30594 -1.04036 0.17232 0.63232 -1.13189 -1.25832 -1.48030 1.89611 1.66316 1.56009 0.04786 0.09382 -1.07621 -1.58658 -2.19846 0.36218 0.00280 0.00532 0.06975 -0.00616 0.00829 0.04731 -0.03902 -0.08186 -0.03516 0.05855 0.07532 -0.04919 0.05673 -0.02046 -0.07032 0.01090 0.01543 -0.00421 0.08110 -0.04653 0.01970 0.01020 0.01647 -0.00889 -0.01912 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22404 0.97450 1.00948 1.08841 0.92943 1.80091 1.78799 1.80019 0.22683 0.22801 0.22758 0.90667 0.74163 0.89039 0.86969 0.63054 0.91147 0.74381 1.22405 0.97437 1.00989 1.08803 0.92451 1.78320 1.80361 1.80215 0.22825 0.22684 0.22756 0.68195 0.93908 0.91375 0.52172 0.94914 0.95811 1.13242 0.85926 0.96889 0.84109 1.26971 1.11111 1.03577 0.39398 0.23696 0.36499 1.15918 0.83104 0.82494 0.77123 0.98248 0.97952 1.14967 0.15011 0.15986 0.46349 1.17422 0.81384 0.74537 0.44285 0.90487 0.91245 0.83338 -0.16024 -0.14500 0.20890 1.17429 0.81373 0.75080 0.41470 0.92212 0.91281 0.79121 -0.14969 -0.26948 0.18545 1.17436 0.81385 0.76219 0.34766 0.92007 0.86391 0.79696 -0.10566 -0.05490 0.18652 1.17428 0.81378 0.75036 0.47999 0.93393 0.89801 0.80509 -0.07558 -0.11519 0.23169 1.17445 0.81387 0.79099 0.20305 0.84172 0.92292 0.76096 0.19705 0.12318 0.16211 1.17436 0.81395 0.75368 0.55221 0.92896 0.93759 0.75853 0.05558 0.13774 0.22103 1.17433 0.81379 0.74233 0.70301 0.93474 0.82383 0.84696 0.13101 -0.01901 0.22926 1.17425 0.81406 0.74164 0.53329 0.90386 0.93114 0.82701 0.06615 0.14845 0.24232 1.17436 0.81398 0.75369 0.56782 0.92254 0.95875 0.74390 0.08668 0.12790 0.21311 1.17431 0.81407 0.74785 0.52297 0.93004 0.91329 0.80021 0.07091 0.08141 0.22243 1.17437 0.81401 0.75524 0.51395 0.90834 0.94629 0.76849 0.00067 0.13970 0.21597 1.17438 0.81393 0.75470 0.62967 0.79814 0.96632 0.83143 -0.08110 0.02241 0.23624 1.17437 0.81412 0.75540 0.52418 0.95123 0.91477 0.76085 0.15153 -0.04890 0.22843 0.48738 0.17995 0.51276 0.23253 0.51283 0.22625 0.50848 0.21227 0.51335 0.22785 0.51210 0.22943 0.51650 0.23750 0.5047 -1.5890 -0.0991 1.6701 -104.9500 -112.5438 -114.0167 -9.9313 0.2114 3.5705 5.5535 -2.0403 -3.5132 -9.9313 0.2114 3.5705 175.3078 33.4361 -27.5757 -13.2379 7.3053 -11.5666 27.0511 25.2417 -6.4996 -4.8782 -4542.2722 -2052.5338 -184.5821 -3.3614 -0.5192 -69.8241 118.1460 4.7815 85.5532 -1050.0677 -847.1370 -363.9993 35.4703 8.5402 19.4557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0511999999999 AuxInfo=1/0/N:17,13,15,14,10,12,16,5,8,11,7,6,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s4s5;s6;s3s4s8;s5;s1s6;s7;s8;s10;s11;s2s12s14;s13s15;s4;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.216267 0.000000 6.600867 7.485327 0.000000 5.634365 5.186809 2.313771 0.000000 3.407637 4.677688 4.210958 2.462890 0.000000 2.906271 6.159297 3.744838 2.853060 1.483827 0.000000 4.844109 4.102816 3.622726 1.399109 1.438612 2.509442 0.000000 4.178586 6.907426 2.441755 2.435064 2.515843 1.447340 2.851548 0.000000 5.470759 6.513307 1.269358 1.395198 2.942908 2.570338 2.485926 1.488849 0.000000 3.157938 4.100614 5.628734 3.725327 1.426931 2.590593 2.429248 3.864477 4.363516 0.000000 1.842124 7.175954 4.856437 4.278865 2.621443 1.434099 3.877688 2.414725 3.816828 3.198044 0.000000 5.768833 2.780455 4.719706 2.411003 2.498767 3.830746 1.419120 4.268598 3.735822 2.814603 5.109886 0.000000 4.629847 8.320316 2.811691 3.695404 3.839643 2.514460 4.263754 1.415098 2.448367 5.095543 2.798978 5.678365 0.000000 4.428687 2.795782 6.395451 4.219292 2.487716 3.876924 2.820875 4.999650 5.182248 1.405848 4.602211 2.447092 6.322283 0.000000 2.704166 8.537141 5.055063 5.100297 3.902997 2.501448 5.003630 2.798718 4.283506 4.601984 1.406283 6.329514 2.419953 6.004401 0.000000 5.581663 1.817740 5.995429 3.688445 2.859948 4.341840 2.428206 5.141121 4.909365 2.423745 5.381124 1.397568 6.546352 1.409419 6.729225 0.000000 4.058051 9.055880 4.212533 4.877352 4.394131 2.913797 5.171733 2.445711 3.758300 5.406082 2.447068 6.580618 1.400942 6.757482 1.411979 7.241857 0.000000 6.642111 5.201311 2.479959 1.024607 3.385406 3.877601 2.098886 3.353489 2.052307 4.527097 5.302115 2.582423 4.493790 4.782536 6.086100 3.973968 5.760520 0.000000 2.314065 4.931387 6.321854 4.630542 2.182348 2.846757 3.427647 4.270347 5.056321 1.087265 2.930473 3.901233 5.312810 2.135611 4.300462 3.394508 5.338049 5.502497 0.000000 6.827329 2.915019 4.781465 2.634055 3.485794 4.693901 2.184642 4.873555 4.028879 3.909305 6.045444 1.094706 6.239301 3.440489 7.187283 2.171695 7.281594 2.356712 4.995912 0.000000 5.723964 8.920233 2.397606 3.956929 4.664299 3.476848 4.817420 2.148679 2.570987 6.001492 3.891915 6.187174 1.094118 7.145717 3.430838 7.204342 2.189320 4.562879 6.316804 6.587731 0.000000 4.731420 2.933846 7.479101 5.312008 3.472442 4.762760 3.913649 5.983344 6.256140 2.174752 5.275136 3.436253 7.258149 1.092775 6.677143 2.179859 7.566763 5.857127 2.459164 4.342352 8.131399 0.000000 2.730473 9.307359 6.126263 6.168802 4.777809 3.473751 5.980363 3.892039 5.377063 5.259140 2.158833 7.256568 3.418336 6.659656 1.093574 7.525794 2.181762 7.163643 4.756590 8.162683 4.351991 7.206828 0.000000 4.875052 10.147061 4.862824 5.842217 5.487939 4.007591 6.233333 3.444447 4.627686 6.482970 3.436232 7.647860 2.179374 7.843497 2.176400 8.334025 1.093886 6.670493 6.361350 8.314205 2.551553 8.634983 2.515735 0.000000 0.5987950 0.2576041 0.1801171 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= 193 193 193 193 193 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7750 NPrTT= 39157 LenC2= 6837 LenP2D= 22608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.25D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 193 193 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1548.40016090774 -1548.31642686419 0.083734043549 -1548.57340529115 -0.256978426952 -1548.57360639212 -0.000201100970 -1548.69325137152 -0.119644979409 -1548.71106717897 -0.017815807440 -1548.71234991899 -0.001282740021 -1548.71267548404 -0.000325565055 -1548.71271031667 -0.000034832629 -1548.71271193025 -0.000001613581 -1548.71277999886 -0.000068068606 -1548.71278026766 -0.000000268803 -1548.71278002218 0.000000245483 -1548.71278036301 -0.000000340828 -1548.71278036998 -0.000000006976 -1548.71278037057 -0.000000000588 -1548.71278037065 -0.000000000085 -1548.71278037066 -0.000000000005 -1548.71278037066 0.000000000000 -1548.71278037 19 1.543970635754e+03 -6.287846880151e+03 1.876124038688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98553366e-01 -6.25149623e-01 -3.90003424e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.015911807 -0.045004008 0.014659100 -0.045009096 0.002493128 0.003079255 0.042343854 0.062157056 -0.007532735 0.003010057 -0.022176711 0.001557398 0.003657126 0.001751324 0.001360681 -0.007398016 0.001761689 -0.001641917 -0.000196858 0.014357417 0.000982674 0.002584302 0.007861855 -0.001108339 -0.046949305 -0.038550311 0.006756290 0.000655588 -0.008969340 -0.003421964 0.014885114 0.021671637 -0.010215092 0.009221747 0.003362763 -0.000045687 0.004696026 0.012201662 -0.001268250 -0.002923361 -0.006253587 -0.002795450 0.006415781 -0.005673128 0.000814068 0.020912913 -0.003831363 -0.000687455 0.009657203 0.000592358 -0.002521248 0.004020031 -0.000131780 -0.001263022 -0.000275523 0.001758165 0.002699432 -0.001213071 0.003554874 -0.000285854 -0.002457433 0.000017033 0.000875740 -0.001641084 -0.001386075 -0.001009980 -0.001146303 -0.001252061 0.000833319 0.003062113 -0.000312597 0.000179035 0.062157056 0.015252560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1548.73095926773 -1548.73101992159 -0.000060653862 -1548.73101993540 -0.000000013809 -1548.73109502412 -0.000075088727 -1548.73109383155 0.000001192574 -1548.73109545604 -0.000001624493 -1548.73109548375 -0.000000027709 -1548.73109551437 -0.000000030617 -1548.73109551463 -0.000000000262 -1548.73109551482 -0.000000000191 -1548.73109551481 0.000000000016 -1548.73109551481 -0.000000000003 -1548.73109551 12 1.543074650659e+03 -6.234273999117e+03 1.849763077683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722665 -100.717537 -18.749630 -14.066660 -10.022694 -9.992497 -9.989517 -9.986732 -9.968502 -9.953881 -9.947805 -9.941072 -9.939513 -9.934666 -9.931587 -9.931251 -9.929004 -9.201918 -9.196539 -7.027566 -7.022344 -7.013943 -7.013692 -7.008618 -7.008116 -0.969230 -0.895831 -0.833388 -0.823716 -0.784072 -0.777553 -0.737270 -0.707544 -0.700249 -0.676885 -0.623366 -0.604463 -0.591626 -0.552602 -0.527302 -0.515148 -0.489893 -0.476268 -0.453033 -0.432332 -0.424386 -0.419876 -0.418517 -0.411968 -0.404171 -0.374682 -0.369264 -0.366411 -0.364818 -0.355883 -0.342363 -0.331515 -0.322836 -0.307127 -0.291429 -0.285736 -0.278229 -0.269267 -0.243155 -0.233647 -0.224867 -0.213092 -0.098967 -0.089333 -0.060654 -0.042221 -0.032824 -0.027659 0.000950 0.045568 0.060418 0.090344 0.105778 0.113981 0.121039 0.123626 0.135102 0.145323 0.153678 0.165146 0.170537 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22.767132 31.484428 41.560358 217.706234 217.777934 137.016740 137.016872 29.117445 22.043245 15.955656 15.955784 15.954544 15.956093 15.954781 15.954035 15.952709 15.954146 15.953225 15.955040 15.953795 15.954161 15.953555 21.397853 21.398121 20.479099 20.479017 20.497335 20.496663 20.497526 20.497739 2.361498 2.121526 1.841053 2.010081 2.348788 2.153654 1.759781 1.774515 2.001730 2.001368 1.546811 1.678586 1.688750 1.584193 1.662789 1.462596 1.566383 1.411791 1.409753 1.543164 1.518436 1.129237 1.625969 1.386770 1.810425 2.136705 1.120173 1.272267 1.769221 1.507395 1.636759 1.751955 1.594839 1.867653 1.355880 2.409409 2.389616 1.699860 1.620143 1.551629 2.398401 1.710593 1.635775 1.605511 1.510913 2.712709 1.641151 2.686591 1.973375 1.330019 1.786847 1.541501 1.326555 1.377793 2.078209 1.421644 1.419935 1.411336 1.763319 1.845903 1.323756 1.041500 1.626018 1.623832 1.311535 1.438620 1.237522 1.289188 1.902282 1.769934 1.305428 1.972151 1.297501 1.775812 2.017030 1.767820 1.379834 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O N C C C C C C C C C C C C C H H H H H H H 0.008433 -0.000014 -0.214155 -0.471519 0.269356 0.454064 0.295046 0.103627 0.009706 -0.333631 -0.380243 -0.382160 -0.362732 -0.277486 -0.237037 -0.146116 -0.225975 0.332672 0.254709 0.260922 0.279255 0.258804 0.258476 0.245998 0.00000 -9.99250 -9.98952 -9.98673 -9.96850 -9.95388 -9.94780 -9.94107 -9.93951 -9.93467 -9.93159 -9.93125 -9.92900 -9.20192 -9.19654 -7.02757 -7.02234 -7.01394 -7.01369 -7.00862 -7.00812 -0.96923 -0.89583 -0.83339 -0.82372 -0.78407 -0.77755 -0.73727 -0.70754 -0.70025 -0.67688 -0.62337 -0.60446 -0.59163 -0.55260 -0.52730 -0.51515 -0.48989 -0.47627 -0.45303 -0.43233 -0.42439 -0.41988 -0.41852 -0.41197 -0.40417 -0.37468 -0.36926 -0.36641 -0.36482 -0.35588 -0.34236 -0.33152 -0.32284 -0.30713 -0.29143 -0.28574 -0.27823 -0.26927 -0.24316 -0.23365 -0.22487 -0.21309 -0.09897 -0.08933 -0.06065 -0.04222 -0.03282 -0.02766 0.00095 0.04557 0.06042 0.09034 0.10578 0.11398 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22400 0.97497 1.00946 1.08970 0.93548 1.80159 1.78350 1.80235 0.22717 0.22897 0.22788 0.91020 0.67645 0.91252 0.91942 0.61571 0.98052 0.74384 1.22401 0.97469 1.01018 1.08968 0.92795 1.78183 1.80326 1.80236 0.22887 0.22715 0.22783 0.65783 0.93126 0.91306 0.56014 0.96139 0.97553 1.13252 0.85918 0.97218 0.86532 1.24903 1.08776 1.03876 0.40200 0.26480 0.38419 1.15914 0.83105 0.82602 0.76099 0.98780 0.98916 1.14960 0.12607 0.14987 0.46023 1.17427 0.81386 0.74462 0.47086 0.89460 0.90617 0.82266 -0.17582 -0.15414 0.22756 1.17435 0.81378 0.74857 0.46437 0.91063 0.89806 0.78615 -0.16619 -0.30630 0.20444 1.17436 0.81385 0.76133 0.35408 0.91495 0.86254 0.80083 -0.10732 -0.06953 0.19308 1.17432 0.81381 0.74854 0.51010 0.92935 0.88640 0.79793 -0.07388 -0.11929 0.24379 1.17448 0.81392 0.78777 0.22757 0.84275 0.91028 0.75254 0.21107 0.11691 0.17255 1.17437 0.81396 0.75336 0.56794 0.91768 0.95806 0.73918 0.03758 0.13302 0.23601 1.17449 0.81378 0.73865 0.76724 0.92011 0.76214 0.84034 0.10794 -0.05661 0.25730 1.17427 0.81407 0.74234 0.54883 0.89773 0.93523 0.81780 0.05190 0.14758 0.24632 1.17438 0.81398 0.75519 0.57680 0.91759 0.96608 0.73091 0.07798 0.12083 0.21069 1.17435 0.81407 0.74902 0.54098 0.92420 0.91847 0.78492 0.07836 0.06524 0.23456 1.17440 0.81402 0.75752 0.52322 0.90255 0.95316 0.75445 -0.00542 0.13118 0.22291 1.17450 0.81394 0.74995 0.67304 0.75907 0.95920 0.81472 -0.06977 -0.01099 0.24465 1.17439 0.81412 0.75532 0.53954 0.95019 0.91116 0.75150 0.14844 -0.04371 0.23736 0.48758 0.17287 0.51115 0.23637 0.51005 0.23105 0.50732 0.20497 0.51094 0.22955 0.51084 0.22612 0.51381 0.23968 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 Cl Cl O N C C C C C C C C C C C C C H H H H H H H -0.063760 -0.040880 -0.255739 -0.439932 0.275367 0.472132 0.301838 0.088920 -0.009826 -0.331154 -0.325382 -0.376052 -0.344427 -0.284165 -0.227996 -0.108305 -0.238329 0.339546 0.252474 0.258901 0.287709 0.259517 0.263032 0.246511 0.00000 2.06815042e-01 -5.66910307e-01 1.88967417e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5257 -1.4409 0.0048 1.5338 -105.8307 -114.6242 -115.0637 -9.4818 0.0402 0.0109 6.0089 -2.7846 -3.2242 -9.4818 0.0402 0.0109 189.0722 39.4650 -0.2794 -19.8365 5.3367 0.0242 27.6115 28.0139 0.0444 0.1305 -4803.1551 -2243.8765 -123.4044 52.5875 -1.1370 -17.6308 3.9513 -1.5201 3.7404 -1118.5910 -887.1493 -389.5770 0.8878 0.0119 34.9412 0 -1548.7310955 3.157E-9 1.735E-5 4.4674342,-2.0703168,-2.3971175,-7.0494666,0.0298734,0.0081169 C01 [X(C13H7Cl2N1O1)] 0.206815 -0.5669103 0.0018897 @ -0.000021460 0.000001755 0.000003960 -0.000033297 -0.000002468 0.000000227 -0.000033585 -0.000043744 0.000004114 -0.000028429 0.000000167 -0.000004263 -0.000011945 0.000014962 -0.000008974 -0.000003453 -0.000031345 -0.000009198 0.000007806 -0.000012557 0.000000264 -0.000007048 0.000023209 0.000003384 0.000058921 0.000045091 0.000001805 0.000029537 0.000001058 0.000004478 0.000007495 0.000021224 0.000000791 -0.000017659 0.000017765 -0.000001458 -0.000001945 -0.000002274 -0.000000776 -0.000028752 -0.000006560 -0.000001534 -0.000003230 -0.000002454 -0.000000729 0.000063100 -0.000024891 -0.000002167 0.000002952 0.000007818 -0.000000306 -0.000003853 -0.000003651 0.000003136 0.000015928 -0.000009386 0.000003880 -0.000003661 -0.000010296 0.000000454 0.000000004 0.000004149 0.000002579 0.000005521 -0.000002747 0.000002569 0.000006349 0.000008123 -0.000000705 0.000000703 0.000007051 -0.000001532 257.0511999999999 AuxInfo=1/0/N:17,13,15,14,10,12,16,5,8,11,7,6,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s4s5;s6;s3s4s8;s5;s1s6;s7;s8;s10;s11;s2s12s14;s13s15;s4;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000280510 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.0511999999999 0 1 AuxInfo=1/0/N:17,13,15,14,10,12,16,5,8,11,7,6,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s4s5;s6;s3s4s8;s5;s1s6;s7;s8;s10;s11;s2s12s14;s13s15;s4;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22469.inp" -scrdir="/scratch/" chk=000280510-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 000280510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000140 0.000045 0.003770 0.001079 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.784909e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.7051428355 200 460 200 67 67 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 24 24 24 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 0 257.0511999999999 AuxInfo=1/0/N:17,13,15,14,10,12,16,5,8,11,7,6,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s4s5;s6;s3s4s8;s5;s1s6;s7;s8;s10;s11;s2s12s14;s13s15;s4;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.216268 0.000000 6.600868 7.485327 0.000000 5.634365 5.186809 2.313771 0.000000 3.407638 4.677688 4.210957 2.462890 0.000000 2.906271 6.159297 3.744838 2.853059 1.483827 0.000000 4.844109 4.102816 3.622726 1.399109 1.438612 2.509442 0.000000 4.178586 6.907427 2.441755 2.435064 2.515844 1.447340 2.851549 0.000000 5.470760 6.513307 1.269358 1.395198 2.942909 2.570338 2.485926 1.488850 0.000000 3.157938 4.100615 5.628733 3.725327 1.426931 2.590593 2.429249 3.864477 4.363516 0.000000 1.842124 7.175955 4.856437 4.278866 2.621444 1.434099 3.877689 2.414725 3.816829 3.198045 0.000000 5.768833 2.780456 4.719705 2.411003 2.498767 3.830745 1.419120 4.268598 3.735822 2.814603 5.109886 0.000000 4.629847 8.320316 2.811691 3.695404 3.839643 2.514460 4.263754 1.415098 2.448366 5.095543 2.798978 5.678364 0.000000 4.428688 2.795782 6.395450 4.219291 2.487716 3.876924 2.820875 4.999650 5.182248 1.405849 4.602212 2.447092 6.322283 0.000000 2.704166 8.537140 5.055062 5.100297 3.902997 2.501448 5.003630 2.798718 4.283506 4.601984 1.406283 6.329513 2.419953 6.004401 0.000000 5.581664 1.817740 5.995429 3.688445 2.859948 4.341840 2.428206 5.141121 4.909365 2.423745 5.381124 1.397568 6.546352 1.409419 6.729225 0.000000 4.058051 9.055881 4.212533 4.877352 4.394132 2.913797 5.171734 2.445710 3.758300 5.406083 2.447069 6.580618 1.400943 6.757483 1.411980 7.241857 0.000000 6.642111 5.201311 2.479959 1.024607 3.385406 3.877600 2.098886 3.353490 2.052306 4.527097 5.302115 2.582422 4.493790 4.782536 6.086099 3.973968 5.760520 0.000000 2.314065 4.931387 6.321854 4.630541 2.182348 2.846757 3.427647 4.270346 5.056321 1.087265 2.930473 3.901233 5.312809 2.135612 4.300461 3.394508 5.338049 5.502497 0.000000 6.827329 2.915020 4.781465 2.634054 3.485794 4.693901 2.184642 4.873555 4.028878 3.909305 6.045444 1.094706 6.239300 3.440489 7.187282 2.171695 7.281593 2.356711 4.995912 0.000000 5.723964 8.920233 2.397606 3.956929 4.664299 3.476848 4.817421 2.148679 2.570987 6.001492 3.891915 6.187174 1.094118 7.145718 3.430838 7.204342 2.189320 4.562879 6.316804 6.587730 0.000000 4.731421 2.933846 7.479101 5.312009 3.472443 4.762761 3.913649 5.983345 6.256140 2.174752 5.275136 3.436253 7.258149 1.092775 6.677143 2.179859 7.566764 5.857128 2.459164 4.342352 8.131400 0.000000 2.730473 9.307359 6.126263 6.168802 4.777809 3.473751 5.980363 3.892038 5.377064 5.259140 2.158833 7.256567 3.418336 6.659656 1.093575 7.525794 2.181763 7.163643 4.756590 8.162682 4.351991 7.206828 0.000000 4.875053 10.147062 4.862824 5.842218 5.487940 4.007592 6.233334 3.444447 4.627687 6.482970 3.436233 7.647860 2.179375 7.843498 2.176400 8.334026 1.093886 6.670494 6.361351 8.314205 2.551554 8.634984 2.515735 0.000000 C13H7Cl2NO 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 0 257.0511999999999 AuxInfo=1/0/N:17,13,15,14,10,12,16,5,8,11,7,6,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s4s5;s6;s3s4s8;s5;s1s6;s7;s8;s10;s11;s2s12s14;s13s15;s4;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5987950 0.2576041 0.1801170 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= 7750 NPrTT= 39157 LenC2= 6837 LenP2D= 22608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.25D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 193 193 193 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1548.43434923038 -1547.70367366324 0.730675567143 -1548.32260017384 -0.618926510604 -1548.68132898075 -0.358728806909 -1548.69491835314 -0.013589372389 -1548.72915497900 -0.034236625863 -1548.73052329577 -0.001368316771 -1548.73098001211 -0.000456716341 -1548.73103074449 -0.000050732379 -1548.73104203568 -0.000011291187 -1548.73104583984 -0.000003804157 -1548.73113088860 -0.000085048769 -1548.73113024730 0.000000641309 -1548.73113106305 -0.000000815753 -1548.73113125616 -0.000000193109 -1548.73113136519 -0.000000109028 -1548.73113136728 -0.000000002095 -1548.73113136738 -0.000000000098 -1548.73113136741 -0.000000000026 -1548.73113136742 -0.000000000015 -1548.73113137 20 1.543074780574e+03 -6.234274433044e+03 1.849763378267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 402653184 MDV= 200496813 LenX= 200496813 LenY= 200456372 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= 20100 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082657. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.19D-14 1.33D-09 XBig12= 7.99D+02 1.89D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.19D-14 1.33D-09 XBig12= 1.19D+02 1.84D+00. 72 vectors produced by pass 2 Test12= 1.19D-14 1.33D-09 XBig12= 1.10D+00 1.33D-01. 72 vectors produced by pass 3 Test12= 1.19D-14 1.33D-09 XBig12= 9.39D-04 3.67D-03. 68 vectors produced by pass 4 Test12= 1.19D-14 1.33D-09 XBig12= 3.37D-07 6.08D-05. 19 vectors produced by pass 5 Test12= 1.19D-14 1.33D-09 XBig12= 5.52D-11 6.82D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.33D-09 XBig12= 7.63D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 377 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.066 -13.487 196.447 -0.011 -0.018 61.852 553.316 -52.802 457.236 -0.044 -0.056 92.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1378S 2018-03-24T18:53:16.000+01:00 -100.72267 -100.71751 -18.74963 -14.06666 -10.02269 -9.99250 -9.98951 -9.98673 -9.96850 -9.95388 -9.94781 -9.94107 -9.93951 -9.93466 -9.93159 -9.93125 -9.92900 -9.20192 -9.19652 -7.02757 -7.02232 -7.01395 -7.01370 -7.00860 -7.00809 -0.96923 -0.89583 -0.83339 -0.82371 -0.78407 -0.77755 -0.73727 -0.70754 -0.70025 -0.67688 -0.62336 -0.60446 -0.59162 -0.55260 -0.52730 -0.51514 -0.48989 -0.47627 -0.45303 -0.43233 -0.42438 -0.41987 -0.41851 -0.41197 -0.40417 -0.37468 -0.36926 -0.36641 -0.36482 -0.35588 -0.34236 -0.33151 -0.32283 -0.30713 -0.29143 -0.28574 -0.27823 -0.26926 -0.24316 -0.23364 -0.22486 -0.21309 -0.09896 -0.08933 -0.06065 -0.04222 -0.03282 -0.02766 0.00095 0.04557 0.06042 0.09035 0.10578 0.11398 0.12104 0.12362 0.13511 0.14532 0.15368 0.16515 0.17054 0.18201 0.18783 0.19424 0.20702 0.22617 0.23034 0.23846 0.24914 0.26179 0.26202 0.26897 0.27577 0.28572 0.29146 0.29573 0.29969 0.31673 0.32216 0.33214 0.34596 0.34787 0.34807 0.35516 0.35989 0.36865 0.37253 0.37395 0.38344 0.39267 0.39720 0.40353 0.41122 0.43060 0.43172 0.44558 0.44900 0.46776 0.48858 0.50670 0.51115 0.51607 0.52900 0.52929 0.53254 0.57932 0.58991 0.59296 0.60433 0.62973 0.64004 0.64582 0.66105 0.67899 0.68073 0.68430 0.71067 0.72424 0.75183 0.77210 0.78306 0.78647 0.81506 0.83168 0.84738 0.86834 0.88049 0.92219 0.92892 0.95058 0.95574 0.98728 0.99519 1.00418 1.03163 1.06548 1.09743 1.10368 1.12001 1.12926 1.16324 1.17389 1.21891 1.25509 1.26258 1.34756 1.41075 1.42956 1.43869 1.70982 5.85852 5.86165 5.89287 5.89602 5.89776 5.95902 8.80297 8.86771 22.21238 22.41514 22.48832 22.53228 22.55463 22.56774 22.58859 22.64297 22.66075 22.67832 22.71443 22.75459 22.76713 31.48443 41.56036 217.70626 217.77793 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 Cl Cl O N C C C C C C C C C C C C C H H H H H H H -0.063756 -0.040812 -0.255730 -0.439967 0.275224 0.472042 0.302146 0.088919 -0.009754 -0.331132 -0.325456 -0.376194 -0.344451 -0.284111 -0.227969 -0.108345 -0.238339 0.339536 0.252490 0.258911 0.287718 0.259497 0.263019 0.246515 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 Cl Cl O N C C C C C C C C C C C C C -0.063756 -0.040812 -0.255730 -0.100431 0.275224 0.472042 0.302146 0.088919 -0.009754 -0.078642 -0.325456 -0.117283 -0.056733 -0.024614 0.035050 -0.108345 0.008175 0.00000 -2.55434576e-01 -5.46688505e-01 2.21712861e-04 2.83065825e+02 -1.34867619e+01 1.96447237e+02 -1.12780280e-02 -1.82511812e-02 6.18523301e+01 -6.2386 -0.0028 -0.0002 0.0020 2.5658 5.3719 20.4037 54.2440 96.3843 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3113 54.2272 96.3838 146.3415 181.8404 204.6237 221.8908 247.7622 259.1674 326.9748 336.0842 358.8877 383.4828 436.9791 440.1038 479.7409 495.2227 507.3626 540.3089 586.5978 619.7559 658.0283 663.1094 709.0127 714.9362 741.5755 748.5986 770.9933 794.5172 811.8586 827.5435 860.9804 912.0403 940.1884 951.4899 983.8096 1003.2457 1085.4239 1087.6669 1101.3988 1140.7149 1161.1571 1198.5984 1247.8080 1259.7489 1293.1883 1319.2175 1357.6738 1359.3269 1396.5933 1418.6299 1429.9782 1469.8917 1492.1270 1546.8703 1579.7382 1598.4572 1614.6796 1630.0894 3152.8620 3153.1536 3167.5356 3177.0318 3181.1182 3232.9102 3516.1038 6.1646 6.6509 10.1536 15.3734 4.8247 6.6966 16.0570 4.7618 13.6368 10.2508 5.2027 6.3314 9.4747 3.1734 8.2060 4.4238 8.1425 7.9139 4.0280 3.9301 6.1615 7.5724 2.4298 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