Gaussian 09 GINC-KIMIK2034 CBGUSER 000241376 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.5991999999998 0 1 AuxInfo=1/0/N:20,21,19,13,14,11,12,17,18,16,8,9,15,10,1,6,7,5,3,4,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)(19,20)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:36ClOOOO1O1O1C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8s9;s3s8;s4s9;s8;s9;s1s13s14;s2s5;s3s6;s4s7;s16;s17;s18;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21323.inp" -scrdir="/scratch/" chk=000241376.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 000241376 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 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 16 17 18 19 19 19 20 20 20 21 21 21 15 10 16 11 17 12 18 16 17 18 10 11 13 10 12 14 22 23 24 25 15 26 15 27 19 20 21 28 29 30 31 32 33 34 35 36 1.7232 1.3963 1.4161 1.4591 1.3818 1.4602 1.3793 1.201 1.2096 1.2111 1.407 1.5007 1.4009 1.4081 1.5005 1.4004 1.1057 1.1116 1.1059 1.1114 1.397 1.0923 1.3973 1.0922 1.4781 1.4856 1.4853 1.102 1.1033 1.1098 1.1005 1.105 1.1019 1.1007 1.1022 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 11 12 10 10 11 10 10 12 2 2 8 3 3 3 8 8 22 4 4 4 9 9 24 8 8 15 9 9 15 1 1 13 2 2 5 3 3 6 4 4 7 16 16 16 28 28 29 17 17 17 31 31 32 18 18 18 34 34 35 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 17 18 11 13 13 12 14 14 8 9 9 8 22 23 22 23 23 9 24 25 24 25 25 15 26 26 15 27 27 13 14 14 5 19 19 6 20 20 7 21 21 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 118.8271 118.0193 118.2265 121.2378 118.212 120.5473 121.1245 118.2478 120.6211 118.8931 118.3047 122.6345 107.3115 103.5669 110.2182 112.7648 112.5575 109.9973 107.624 103.3194 110.1639 112.7642 112.5083 110.0265 119.247 120.1909 120.5579 119.2025 120.257 120.5372 118.8087 118.7889 122.4012 120.5437 107.305 132.1435 121.6438 108.7462 129.6012 121.7256 108.8862 129.3828 113.0795 110.8185 109.4232 107.8434 107.3117 108.1914 111.2058 109.9449 112.5923 107.3746 108.4742 107.0282 111.2154 112.6128 110.0355 108.429 107.3183 107.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 17 17 17 11 11 18 18 18 12 12 11 11 13 13 10 10 10 13 13 13 10 10 11 11 12 12 14 14 10 10 10 14 14 14 10 10 12 12 8 8 26 26 9 9 27 27 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 7 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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-165.5716 -135.0658 -13.1253 106.154 44.0852 166.0258 -74.6949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11347 LenP2D= 36101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.09D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00062 0.00338 0.00791 0.00886 0.01028 0.01278 0.01535 0.01593 0.01916 0.02035 0.02038 0.02102 0.02108 0.02118 0.02140 0.02608 0.02880 0.03751 0.03872 0.04152 0.05038 0.06637 0.06790 0.07234 0.07376 0.07425 0.07636 0.07747 0.07810 0.07881 0.08573 0.08826 0.11275 0.11552 0.13908 0.14179 0.14999 0.15898 0.15952 0.15997 0.16012 0.16018 0.16041 0.16103 0.16336 0.16551 0.16706 0.18313 0.20553 0.22599 0.23168 0.23613 0.23869 0.24208 0.24894 0.24973 0.24985 0.25000 0.25052 0.25324 0.26542 0.27090 0.28420 0.29284 0.31675 0.32197 0.32343 0.32441 0.32756 0.33014 0.33069 0.33143 0.33163 0.33292 0.33330 0.33467 0.33499 0.33614 0.33649 0.33771 0.34025 0.34135 0.34548 0.34582 0.35252 0.37210 0.38742 0.39094 0.40982 0.43863 0.44413 0.45254 0.45834 0.46018 0.48402 0.50060 0.60237 0.90471 0.93630 0.99803 1.03910 RFO step: Lambda=-8.45202093D-09. 1 2 0.00026171 0.00000006 0.00000006 0.00000000 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 R31 R32 R33 R34 R35 R36 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.44235 2.69646 2.71556 2.83955 2.65309 2.84065 2.65027 2.35098 2.36621 2.36776 2.67839 2.85609 2.67536 2.67830 2.85559 2.67546 2.08187 2.08427 2.08193 2.08418 2.65550 2.06791 2.65549 2.06795 2.83730 2.85181 2.85170 2.07746 2.07824 2.08938 2.07943 2.08980 2.07978 2.07937 2.07977 2.08975 2.08640 2.04621 2.04718 2.12383 2.06903 2.09028 2.12484 2.06894 2.08938 2.07398 2.07703 2.12859 1.90781 1.82984 1.89273 1.93832 1.96099 1.92888 1.90352 1.83195 1.89306 1.93905 1.96340 1.92749 2.08729 2.09300 2.10288 2.08736 2.09298 2.10283 2.07906 2.07897 2.12513 2.12577 1.91588 2.24106 2.15330 1.92363 2.20578 2.15276 1.92528 2.20473 1.93636 1.91072 1.88288 1.92233 1.90509 1.90579 1.91876 1.88549 1.94256 1.89431 1.93388 1.88728 1.91911 1.94194 1.88551 1.93400 1.89490 1.88684 -1.61374 1.61700 -0.00033 -3.11168 -2.06376 2.14031 0.07954 -0.06894 3.04112 2.08884 -2.11536 -0.05495 0.08203 -3.03007 0.08800 3.13769 -3.04373 0.00596 1.63027 -2.64233 -0.47178 -1.52130 0.48929 2.65984 -0.00566 3.14112 -3.13758 0.00919 -0.09142 -3.14096 3.04343 -0.00610 -1.62210 2.65006 0.47899 1.52630 -0.48472 -2.65579 0.00594 -3.14136 3.14094 -0.00636 3.13906 0.00583 -0.00775 -3.14098 -3.13921 -0.00598 0.00813 3.14136 -0.51850 -2.64372 1.56742 2.65588 0.53066 -1.54138 2.69399 -1.52490 0.54451 -0.48031 1.58399 -2.62979 -2.69388 -0.54443 1.52410 0.47829 2.62774 -1.58692 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 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 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 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0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00003 0.00014 0.00005 -0.00006 -0.00006 -0.00004 -0.00019 -0.00020 -0.00011 -0.00012 -0.00012 -0.00002 0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00005 0.00008 0.00002 0.00006 0.00008 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00005 -0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00004 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00052 0.00063 0.00061 0.00043 0.00054 0.00051 -0.00025 -0.00025 -0.00027 -0.00027 -0.00026 -0.00029 -0.00034 -0.00033 -0.00038 -0.00028 -0.00026 -0.00032 3.44237 2.69657 2.71544 2.83949 2.65312 2.84064 2.65030 2.35099 2.36618 2.36773 2.67835 2.85610 2.67538 2.67829 2.85557 2.67547 2.08187 2.08428 2.08193 2.08419 2.65549 2.06791 2.65550 2.06795 2.83730 2.85179 2.85168 2.07748 2.07826 2.08935 2.07943 2.08980 2.07978 2.07937 2.07978 2.08976 2.08640 2.04625 2.04720 2.12385 2.06900 2.09029 2.12489 2.06890 2.08938 2.07393 2.07701 2.12865 1.90782 1.82987 1.89275 1.93830 1.96099 1.92885 1.90353 1.83195 1.89308 1.93903 1.96340 1.92748 2.08729 2.09300 2.10289 2.08737 2.09300 2.10281 2.07907 2.07895 2.12514 2.12581 1.91590 2.24101 2.15330 1.92361 2.20579 2.15276 1.92523 2.20477 1.93638 1.91073 1.88299 1.92223 1.90510 1.90576 1.91879 1.88550 1.94257 1.89430 1.93387 1.88725 1.91915 1.94194 1.88552 1.93398 1.89491 1.88679 -1.61374 1.61703 -0.00019 -3.11163 -2.06381 2.14025 0.07950 -0.06913 3.04092 2.08873 -2.11548 -0.05507 0.08201 -3.03003 0.08802 3.13768 -3.04372 0.00594 1.63032 -2.64225 -0.47175 -1.52124 0.48937 2.65987 -0.00563 3.14115 -3.13756 0.00922 -0.09148 -3.14098 3.04339 -0.00611 -1.62209 2.65008 0.47903 1.52631 -0.48471 -2.65576 0.00596 -3.14137 3.14097 -0.00636 3.13905 0.00581 -0.00775 -3.14100 -3.13923 -0.00599 0.00814 3.14138 -0.51798 -2.64309 1.56803 2.65631 0.53120 -1.54087 2.69374 -1.52515 0.54424 -0.48057 1.58372 -2.63007 -2.69422 -0.54476 1.52372 0.47802 2.62748 -1.58723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.001081 0.000262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302560e-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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 16 17 18 19 19 19 20 20 20 21 21 21 15 10 16 11 17 12 18 16 17 18 10 11 13 10 12 14 22 23 24 25 15 26 15 27 19 20 21 28 29 30 31 32 33 34 35 36 1.8216 1.4269 1.437 1.5026 1.404 1.5032 1.4025 1.2441 1.2521 1.253 1.4173 1.5114 1.4157 1.4173 1.5111 1.4158 1.1017 1.1029 1.1017 1.1029 1.4052 1.0943 1.4052 1.0943 1.5014 1.5091 1.5091 1.0993 1.0998 1.1057 1.1004 1.1059 1.1006 1.1004 1.1006 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 11 12 10 10 11 10 10 12 2 2 8 3 3 3 8 8 22 4 4 4 9 9 24 8 8 15 9 9 15 1 1 13 2 2 5 3 3 6 4 4 7 16 16 16 28 28 29 17 17 17 31 31 32 18 18 18 34 34 35 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 17 18 11 13 13 12 14 14 8 9 9 8 22 23 22 23 23 9 24 25 24 25 25 15 26 26 15 27 27 13 14 14 5 19 19 6 20 20 7 21 21 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 119.5418 117.2394 117.2947 121.6865 118.5469 119.7642 121.7443 118.5417 119.7129 118.8303 119.0051 121.9589 109.3096 104.8419 108.4455 111.0576 112.3564 110.517 109.0636 104.963 108.4645 111.0991 112.4944 110.4369 119.593 119.9201 120.4863 119.5969 119.9189 120.4834 119.1214 119.1161 121.7608 121.7979 109.7721 128.4033 123.3748 110.2156 126.3819 123.344 110.3102 126.3216 110.9454 109.4764 107.8813 110.1416 109.1538 109.1938 109.9369 108.0308 111.3002 108.5362 110.8031 108.1331 109.9568 111.2648 108.032 110.8098 108.57 108.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 17 17 17 11 11 18 18 18 12 12 11 11 13 13 10 10 10 13 13 13 10 10 11 11 12 12 14 14 10 10 10 14 14 14 10 10 12 12 8 8 26 26 9 9 27 27 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 10 10 16 16 11 11 11 17 17 12 12 12 18 18 10 10 10 10 11 11 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 8 9 5 19 8 22 23 6 20 9 24 25 7 21 2 9 2 9 3 22 23 3 22 23 15 26 15 26 2 8 2 8 4 24 25 4 24 25 15 27 15 27 1 14 1 14 1 13 1 13 28 29 30 28 29 30 31 32 33 31 32 33 34 35 36 34 35 -92.4603 92.6473 -0.0188 -178.2864 -118.2445 122.6306 4.5572 -3.9502 174.2432 119.6819 -121.2012 -3.1483 4.7001 -173.6101 5.0421 179.7766 -174.3931 0.3415 93.4077 -151.3942 -27.0309 -87.1639 28.0342 152.3975 -0.3241 179.9731 -179.7704 0.5268 -5.2382 -179.9639 174.3759 -0.3497 -92.9395 151.8374 27.4443 87.4508 -27.7724 -152.1655 0.3405 -179.9868 179.9627 -0.3646 179.855 0.3341 -0.4438 -179.9648 -179.8635 -0.3425 0.4657 179.9867 -29.7081 -151.4741 89.8066 152.1708 30.4048 -88.3145 154.3544 -87.3703 31.1983 -27.5195 90.7558 -150.6757 -154.3478 -31.1936 87.3243 27.4042 150.5584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 299.5991999999998 AuxInfo=1/0/N:20,21,19,13,14,11,12,17,18,16,8,9,15,10,1,6,7,5,3,4,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)(19,20)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:36ClOOOO1O1O1C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8s9;s3s8;s4s9;s8;s9;s1s13s14;s2s5;s3s6;s4s7;s16;s17;s18;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.867475 0.000000 5.596257 3.674122 0.000000 5.621065 3.645455 6.251512 0.000000 6.416759 2.275158 3.589041 3.638019 0.000000 7.516543 3.507843 2.264093 6.541016 3.152203 0.000000 7.512606 3.432734 6.499846 2.264031 3.169806 5.981063 0.000000 3.993002 2.414058 2.384129 4.597957 3.379684 3.747600 5.339551 0.000000 3.992234 2.407638 4.596792 2.389696 3.407450 5.384465 3.730656 2.469603 0.000000 4.471845 1.396295 3.371317 3.368006 2.707465 4.053129 4.010777 1.406976 1.408057 0.000000 5.207612 2.860726 1.459079 5.810085 3.691752 2.717922 6.109325 1.500684 3.842004 2.534082 0.000000 5.208020 2.846405 5.814302 1.460226 3.745814 6.167078 2.721448 3.840553 1.500527 2.533466 5.063008 0.000000 2.690985 3.682834 3.091293 4.997473 4.424452 4.920912 6.216375 1.400880 2.829508 2.409476 2.520214 4.329453 0.000000 2.690940 3.678720 4.987190 3.110485 4.445279 6.247781 4.916486 2.830562 1.400403 2.410445 4.330839 2.520591 2.448694 0.000000 1.723235 4.144242 4.350733 4.369085 4.843283 6.030193 6.016011 2.413810 2.413084 2.748698 3.795574 3.795486 1.397023 1.397296 0.000000 6.695454 1.416086 3.804397 3.739483 1.201014 3.071875 2.949242 3.290767 3.271738 2.421093 3.499678 3.462355 4.537765 4.523929 5.010878 0.000000 6.808156 3.858740 1.381783 6.529153 3.258055 1.209574 6.339098 3.397073 5.259756 3.993195 2.435666 6.245396 4.322726 5.888364 5.472984 3.523062 0.000000 6.824930 3.810764 6.515813 1.379261 3.301205 6.364251 1.211081 5.243491 3.393139 3.974282 6.220018 2.437156 5.883964 4.332894 5.480249 3.431920 6.500366 0.000000 8.068264 2.331383 4.858738 4.630378 2.451441 3.502221 3.148025 4.529495 4.446459 3.650115 4.480712 4.304793 5.855692 5.792026 6.358659 1.478110 4.328089 4.040163 0.000000 7.302029 5.094819 2.331491 7.226417 3.943455 2.441530 7.109149 4.466569 6.201350 5.092267 3.703600 7.189900 5.114150 6.670959 6.174306 4.546466 1.485624 7.128341 5.386855 0.000000 7.346589 5.061847 7.234146 2.331285 3.994753 7.141939 2.440438 6.207654 4.475984 5.090978 7.185404 3.706494 6.692455 5.142212 6.206033 4.471197 7.142356 1.485347 5.120520 7.492942 0.000000 5.278327 3.810955 2.026920 6.721083 4.796445 3.463224 7.136630 2.181463 4.580825 3.386690 1.105707 5.870962 2.743778 4.859930 4.097552 4.571577 3.126513 7.234023 5.463380 4.276158 8.217029 0.000000 6.115180 2.439613 2.117900 5.862537 3.524692 2.252153 5.773147 2.183445 4.076603 2.681017 1.111564 5.050795 3.441588 4.857615 4.583661 3.030689 2.503520 6.097984 3.705678 3.962721 7.172394 1.816255 0.000000 5.271145 3.806382 6.725042 2.024674 4.849789 7.198727 3.482020 4.582946 2.181458 3.391057 5.877454 1.105888 4.858021 2.737894 4.092991 4.539555 7.260042 3.130870 5.285523 8.217642 4.272651 6.573905 5.907121 0.000000 6.110350 2.427927 5.877791 2.118124 3.597193 5.848340 2.259814 4.073571 2.182606 2.680930 5.050827 1.111441 4.852951 3.438326 4.579392 3.005097 6.140441 2.508100 3.516236 7.200615 3.967517 5.894291 4.794701 1.816628 0.000000 2.840427 4.575376 3.075592 6.055361 5.196485 5.177862 7.246874 2.166717 3.921705 3.407166 2.735499 5.421676 1.092321 3.433939 2.167141 5.365630 4.429784 6.915577 6.657557 5.078536 7.654690 2.591848 3.796623 5.927456 5.926838 0.000000 2.839812 4.569655 6.044151 3.102973 5.228286 7.280598 5.190754 3.922596 2.166860 3.408416 5.422896 2.737645 3.433606 1.092163 2.167036 5.345290 6.919776 4.452046 6.558707 7.630565 5.116049 5.929230 5.931756 2.582634 3.794391 4.327940 0.000000 8.231052 2.368517 5.112835 5.096356 3.312082 3.798293 3.733644 4.601843 4.607671 3.763672 4.463232 4.471611 5.960362 5.964691 6.508360 2.162498 4.722286 4.683389 1.102036 5.957238 5.919090 5.314923 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1.13238 0.85928 0.95305 0.87481 1.22183 1.09110 1.12215 0.44260 0.23375 0.31244 1.13238 0.85927 0.95325 0.87430 1.21985 1.08690 1.12859 0.44002 0.22643 0.31856 1.13243 0.85920 0.97109 0.84935 1.02499 1.30417 1.08794 0.36293 0.41379 0.20027 1.13243 0.85924 0.96965 0.84538 1.05189 1.20470 1.16073 0.36790 0.34795 0.29655 1.13242 0.85925 0.96816 0.84811 1.05748 1.20757 1.15568 0.36744 0.35085 0.29675 1.17432 0.81386 0.75814 0.36168 0.90615 0.90264 0.80893 -0.20248 -0.12088 0.15383 1.17432 0.81387 0.75779 0.35956 0.90470 0.90302 0.81108 -0.20787 -0.11949 0.15546 1.17436 0.81370 0.76631 0.37189 0.96541 0.77663 0.81885 0.09463 0.08488 0.16843 1.17431 0.81411 0.73617 0.73926 0.89062 0.96031 0.77472 0.13810 0.19626 0.09039 1.17431 0.81410 0.73630 0.74192 0.89028 0.95594 0.77879 0.13814 0.19466 0.09419 1.17433 0.81395 0.75066 0.55223 0.93441 0.90345 0.79696 0.13404 0.08255 0.18934 1.17433 0.81395 0.75051 0.55240 0.93429 0.90366 0.79716 0.13717 0.08437 0.18902 1.17435 0.81394 0.75067 0.62706 0.96867 0.80306 0.83273 0.02025 -0.01502 0.20517 1.17466 0.81382 0.82037 0.19350 0.71462 0.85821 0.87300 0.11593 0.06516 0.04502 1.17460 0.81400 0.81715 0.17648 0.74757 0.80074 0.91874 0.11975 0.06015 0.04596 1.17460 0.81400 0.81726 0.17731 0.75177 0.80181 0.91430 0.11615 0.05844 0.04795 1.17412 0.81434 0.72522 0.72467 0.95326 0.89375 0.91975 0.22502 0.17110 0.19989 1.17413 0.81434 0.72718 0.70955 0.93311 0.95616 0.87261 0.21332 0.22387 0.15156 1.17413 0.81435 0.72706 0.71043 0.93147 0.95629 0.87448 0.21083 0.22342 0.15281 0.51313 0.25593 0.50069 0.23104 0.51297 0.25497 0.50093 0.23054 0.51195 0.21441 0.51213 0.21478 0.50583 0.23659 0.50173 0.24252 0.49518 0.21923 0.50478 0.25423 0.50039 0.23567 0.50511 0.23880 0.50450 0.25362 0.50486 0.23780 0.50024 0.23546 0.4502 0.5207 0.2332 0.7267 -115.0421 -134.4108 -123.0638 -1.2348 -0.2698 -6.0921 9.1301 -10.2386 1.1084 -1.2348 -0.2698 -6.0921 9.7473 -77.1867 -16.1861 5.5071 -5.2816 24.1305 1.2206 -34.6819 -10.8885 0.5119 -3729.5448 -4032.4375 -868.8960 1.5851 22.3648 10.1870 -99.4700 24.2061 -115.7032 -1298.9241 -713.3271 -782.9650 -159.0449 7.0022 7.1999 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 0 0 0 0 0 0 0 299.5991999999998 AuxInfo=1/0/N:20,21,19,13,14,11,12,17,18,16,8,9,15,10,1,6,7,5,3,4,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)(19,20)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:36ClOOOO1O1O1C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8s9;s3s8;s4s9;s8;s9;s1s13s14;s2s5;s3s6;s4s7;s16;s17;s18;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.031678 0.000000 5.884927 3.598460 0.000000 5.881683 3.595088 6.057202 0.000000 6.712581 2.344523 3.471973 3.468716 0.000000 7.856709 3.455086 2.339465 6.466552 3.284549 0.000000 7.875454 3.505917 6.535768 2.338506 3.356655 6.074714 0.000000 4.112341 2.448554 2.458471 4.583746 3.494967 3.869945 5.509359 0.000000 4.112365 2.450717 4.592244 2.454982 3.499002 5.466226 3.891150 2.478740 0.000000 4.608715 1.426907 3.353585 3.346211 2.802150 4.112056 4.151124 1.417345 1.417296 0.000000 5.316175 2.901676 1.502624 5.761168 3.769578 2.796845 6.262379 1.511379 3.868191 2.558036 0.000000 5.315189 2.906768 5.770399 1.503209 3.775844 6.211193 2.797171 3.868428 1.511113 2.558477 5.115486 0.000000 2.790062 3.734017 3.270904 5.052444 4.587540 5.119944 6.437362 1.415740 2.844393 2.435364 2.532398 4.355445 0.000000 2.789982 3.735414 5.059752 3.268929 4.590672 6.401259 5.135410 2.844285 1.415793 2.435302 4.355599 2.531553 2.455227 0.000000 1.821614 4.210752 4.505209 4.500569 5.025208 6.238881 6.263439 2.438011 2.438100 2.787114 3.821026 3.820408 1.405229 1.405223 0.000000 6.924929 1.437011 3.647027 3.645697 1.244087 3.019730 3.091230 3.344282 3.348138 2.474486 3.524091 3.531651 4.629639 4.632446 5.131522 0.000000 7.180157 3.755652 1.403955 6.358770 3.198619 1.252143 6.373749 3.503401 5.296095 4.004237 2.481965 6.221462 4.545371 6.023805 5.693679 3.348878 0.000000 7.186270 3.771015 6.386043 1.402462 3.224953 6.325655 1.252967 5.307915 3.510706 4.015220 6.235127 2.481942 6.034168 4.551185 5.701481 3.372548 6.378988 0.000000 8.323185 2.403965 4.676841 4.623521 2.474417 3.277350 3.268486 4.606401 4.587417 3.749432 4.517344 4.478138 5.964763 5.950292 6.508959 1.501437 4.040769 3.996295 0.000000 7.843914 4.944576 2.390141 6.954038 3.707817 2.467182 7.029592 4.624575 6.235688 5.100900 3.792620 7.104395 5.457111 6.863845 6.509996 4.251726 1.509110 6.885226 4.933139 0.000000 7.844525 4.938729 6.954067 2.390262 3.702535 6.949562 2.467198 6.227629 4.623559 5.094379 7.094290 3.792912 6.858233 5.458534 6.508499 4.246869 6.853533 1.509054 4.868899 7.040514 0.000000 5.285030 3.895307 2.078378 6.692067 4.858120 3.529497 7.306187 2.166679 4.611870 3.423508 1.101680 5.951895 2.673790 4.854521 4.056072 4.614961 3.165152 7.263595 5.541930 4.373829 8.133712 0.000000 6.192007 2.529234 2.126765 5.873527 3.709640 2.284632 5.969740 2.183777 4.129531 2.731504 1.102949 5.155330 3.421871 4.886368 4.589470 3.146441 2.504016 6.161991 3.825768 3.992066 7.123919 1.811612 0.000000 5.283301 3.902400 6.701398 2.080527 4.863722 7.258560 3.511687 4.613678 2.166986 3.425491 5.953710 1.101708 4.855344 2.672293 4.055481 4.623221 7.251012 3.157413 5.501562 8.142833 4.374011 6.689910 6.038836 0.000000 6.192182 2.540074 5.887834 2.127485 3.721451 5.923889 2.285070 4.134201 2.185206 2.736216 5.159931 1.102902 4.889639 3.421796 4.590802 3.160328 6.154791 2.504442 3.785674 7.140960 3.991538 6.040538 4.962328 1.810719 0.000000 2.919814 4.621424 3.326574 6.109876 5.365463 5.404689 7.476696 2.178826 3.938648 3.431479 2.736139 5.449660 1.094292 3.443919 2.175413 5.453179 4.712276 7.070967 6.750387 5.537336 7.824167 2.465616 3.746364 5.927041 5.966546 0.000000 2.919638 4.623474 6.117661 3.328256 5.370094 7.437954 5.408195 3.938560 2.178878 3.431438 5.449839 2.734931 3.443920 1.094313 2.175395 5.457370 7.060093 4.714857 6.727771 7.830643 5.542601 5.926213 5.963110 2.462089 3.744353 4.343014 0.000000 8.478047 2.477492 4.758352 5.297810 3.299885 3.204357 4.012321 4.616818 4.853513 3.889423 4.353783 4.857741 6.012893 6.194782 6.661288 2.154759 4.173572 4.824493 1.099347 5.285962 5.846591 5.267333 3.466529 5.817405 4.068315 6.738846 7.024289 0.000000 9.022923 3.303007 4.798916 5.341037 2.693770 3.090456 3.943192 5.238779 5.452419 4.549523 4.945289 5.401139 6.595913 6.765299 7.233467 2.136554 3.878536 4.584281 1.099755 4.518676 5.172379 5.954662 4.279511 6.452520 4.788822 7.294969 7.564362 1.802956 0.000000 8.689506 2.888148 5.639577 4.296111 2.971367 4.377960 2.493588 5.263383 4.719002 4.182724 5.407214 4.246421 6.549529 6.124876 6.891643 2.120429 5.083194 3.456232 1.105653 5.898315 4.383706 6.442534 4.757158 5.183500 3.434738 7.431325 6.760497 1.796845 1.797623 0.000000 8.924096 5.615278 3.298084 7.755280 4.365892 2.671718 7.558286 5.561520 7.151211 5.971291 4.596737 7.925672 6.476153 7.871439 7.559092 4.801385 2.149594 7.531973 5.184642 1.100388 7.646269 5.134832 4.602623 8.992375 7.853342 6.542698 8.843987 5.490564 4.574145 6.162299 0.000000 7.725685 4.794577 2.858997 6.274511 3.103686 2.979851 6.383893 4.694332 5.903581 4.935483 4.190729 6.632055 5.509407 6.561166 6.372188 3.910290 2.129203 6.133224 4.686772 1.105873 6.122760 4.932747 4.421059 7.671992 6.725253 5.744076 7.446381 5.255055 4.255792 5.523450 1.790954 0.000000 7.596194 5.607403 2.491483 7.479159 4.475418 3.301697 7.832039 4.806619 6.595524 5.514912 3.985226 7.612552 5.383879 7.013644 6.465387 5.086495 2.166869 7.568929 5.913918 1.100572 7.683051 4.348434 4.422279 8.596480 7.772661 5.270227 7.969531 6.231678 5.578272 6.873778 1.811725 1.786559 0.000000 8.924277 5.623900 7.771764 3.297851 4.379860 7.498115 2.671119 7.154321 5.564709 5.975154 7.930257 4.598139 7.873397 6.478056 7.560503 4.815577 7.520065 2.149771 5.135912 7.667149 1.100355 8.996975 7.852517 5.131374 4.606349 8.845696 6.543854 6.132594 5.338748 4.491209 8.154884 6.735778 8.389610 0.000000 7.579433 5.593621 7.453728 2.491987 4.450022 7.734488 3.301339 6.569553 4.797027 5.495785 7.583237 3.987465 6.988335 5.374160 6.447100 5.070312 7.512736 2.166375 5.846790 7.652155 1.100568 8.567966 7.740488 4.355785 4.427605 7.941035 5.268702 6.787755 6.196835 5.395564 8.340840 6.712377 8.178582 1.811767 0.000000 7.740042 4.767841 6.263633 2.858941 3.076013 6.280629 2.980845 5.888506 4.691878 4.919524 6.609563 4.187123 6.556489 5.517994 6.377918 3.877766 6.083841 2.129153 4.600638 6.109003 1.105850 7.652933 6.689950 4.933279 4.408688 7.441462 5.761285 5.637404 4.731248 4.333237 6.697766 5.139148 6.736723 1.791288 1.786252 0.000000 0.2892041 0.2467693 0.1543595 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= 238 238 238 238 238 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11329 LenP2D= 35985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.51D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1452.13587535252 -1452.06096394648 0.074911406031 -1452.40782768039 -0.346863733908 -1452.43622473832 -0.028397057924 -1452.58744288303 -0.151218144707 -1452.59239476536 -0.004951882335 -1452.59288592754 -0.000491162178 -1452.59316176428 -0.000275836744 -1452.59318216982 -0.000020405535 -1452.59318421872 -0.000002048898 -1452.59334343995 -0.000159221237 -1452.59334396814 -0.000000528186 -1452.59334389042 0.000000077720 -1452.59334402286 -0.000000132443 -1452.59334403318 -0.000000010320 -1452.59334403408 -0.000000000897 -1452.59334403418 -0.000000000099 -1452.59334403420 -0.000000000022 -1452.59334403 18 1.448102077454e+03 -7.213609650979e+03 2.414476131422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77117382e-01 2.04844095e-01 9.17586944e-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 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000085730 0.043621639 0.018584085 0.000192530 0.001396522 -0.020847624 -0.005611845 0.013735906 0.014294826 0.006649164 0.013284708 0.014222648 -0.002043530 -0.002220803 0.066917472 0.011682264 -0.051298392 -0.039823475 -0.012815237 -0.049119431 -0.038658457 0.000897872 -0.000007137 -0.005599959 -0.001112832 0.000157881 -0.005552384 -0.000229482 0.007102959 -0.000393570 -0.002718318 0.001639955 -0.013702765 0.002834878 0.002226343 -0.013849909 -0.004325850 0.001003520 -0.000195026 0.004298420 0.001046144 -0.000174213 -0.000073911 -0.022881929 -0.008281017 0.001222553 -0.002094933 -0.053846815 -0.012336128 0.033557148 0.030492632 0.014165139 0.032404165 0.030083419 0.001817122 -0.024576828 -0.008483100 -0.006529203 -0.005845827 0.019517613 0.007296486 -0.006159122 0.019484378 0.004754594 0.001126785 -0.002545900 -0.000582843 0.004735521 0.003402397 -0.004987871 0.001118490 -0.002312986 0.000543675 0.004706494 0.003454778 -0.000986666 0.001138647 -0.000399798 0.001107278 0.001217961 -0.000443681 -0.000420697 0.003870944 0.002992071 0.000704046 0.000451106 0.002611466 -0.002987599 0.002040225 0.002472247 0.000126394 -0.002807089 -0.001404563 0.001153495 -0.001402365 -0.001570093 0.001308775 0.000464163 -0.003639868 -0.000324120 -0.002687206 -0.001507340 -0.001533390 0.000429719 -0.003698677 -0.001220895 -0.001375882 -0.001598812 0.066917472 0.015729208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1452.61637669063 -1452.61638544591 -0.000008755287 -1452.61638535121 0.000000094703 -1452.61638545762 -0.000000106411 -1452.61638545845 -0.000000000831 -1452.61638545897 -0.000000000518 -1452.61638545898 -0.000000000013 -1452.61638545903 -0.000000000042 -1452.61638546 8 1.446830801820e+03 -7.160747777220e+03 2.388743919412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714401 -18.820068 -18.811708 -18.810525 -18.774126 -18.767238 -18.765626 -10.044490 -10.037601 -10.035843 -9.990150 -9.983239 -9.969436 -9.968729 -9.947364 -9.947153 -9.939394 -9.939309 -9.908267 -9.907627 -9.901094 -9.193391 -7.019250 -7.005368 -7.005021 -1.022457 -1.010871 -1.009216 -0.952004 -0.935679 -0.934395 -0.829135 -0.782853 -0.747740 -0.710406 -0.703753 -0.691777 -0.673550 -0.645735 -0.642751 -0.576773 -0.571284 -0.533104 -0.514907 -0.508419 -0.482167 -0.460499 -0.445950 -0.444157 -0.440810 -0.432085 -0.430403 -0.424225 -0.419063 -0.416643 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0.611085 0.616949 0.622666 0.639399 0.644049 0.658048 0.663942 0.680712 0.688470 0.724781 0.748881 0.756781 0.775455 0.785885 0.794208 0.802273 0.812519 0.829459 0.839347 0.852419 0.858535 0.877353 0.890439 0.899300 0.908821 0.916308 0.928293 0.956502 0.973063 0.986863 0.990874 1.002876 1.011974 1.027966 1.047221 1.056216 1.076444 1.083055 1.092731 1.101838 1.116843 1.124910 1.135168 1.145071 1.163759 1.172190 1.198156 1.208400 1.233197 1.236782 1.262955 1.265780 1.294437 1.319641 1.416895 1.661293 1.667507 1.691870 1.733671 1.738697 1.779955 5.865462 5.898596 5.900795 8.809460 22.275273 22.362724 22.367725 22.396412 22.493766 22.551795 22.593307 22.603035 22.609794 22.610688 22.622747 22.663559 22.675015 22.773283 41.492913 41.496577 41.527080 41.532967 41.538783 41.565282 217.712797 137.016876 29.114922 29.115887 29.115908 29.116286 29.116921 29.116920 15.957746 15.958120 15.958003 15.954616 15.955949 15.957424 15.957445 15.953661 15.953893 15.953496 15.953752 15.954811 15.954825 15.954303 21.398139 20.478997 20.497649 20.497674 2.476827 2.491498 2.499360 2.789283 2.811694 2.812412 1.826919 2.356729 1.613366 1.895816 1.627197 1.566457 1.763399 1.633465 1.617889 1.921710 1.622018 1.658563 1.811301 1.753494 1.277525 1.593785 1.554900 1.604247 1.614517 1.484490 1.337756 1.947286 1.710584 1.924654 1.509270 1.352536 1.318032 1.702599 1.442392 1.432639 1.333563 1.477446 1.445347 1.429589 1.483840 1.693103 1.661660 1.547644 1.699320 2.160845 2.170469 2.012603 2.381829 2.427689 2.371565 1.982036 1.801478 2.301831 2.345074 2.330806 2.036831 1.605947 1.772918 2.140045 2.224060 2.333753 2.682150 2.092617 2.337888 2.117983 1.630767 1.614735 1.462517 1.621725 1.454033 1.231962 1.416107 1.310398 1.609195 1.459305 1.080689 1.703872 1.290989 1.304630 1.450327 1.427204 1.368108 1.223843 1.386385 1.349187 1.223200 1.586945 1.595379 1.879455 2.109019 1.134986 1.382971 1.410521 1.547364 1.500362 1.556019 1.241926 1.400391 1.383502 1.601000 1.467481 1.571218 1.864927 1.750893 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57.393222 57.386497 105.847241 105.846965 105.844614 105.845792 105.840485 105.845186 561.936621 1.446830801820D+03 PT9999.100S 2018-01-16T07:29:51.000+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 30 31 32 33 34 35 36 Cl O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.004536 -0.294795 -0.243387 -0.239560 -0.206162 -0.236416 -0.243712 0.443803 0.447577 -0.035084 -0.514241 -0.518634 -0.331928 -0.336859 -0.180872 0.325715 0.324879 0.326414 -0.801109 -0.775827 -0.775268 0.230941 0.268269 0.232058 0.268530 0.273637 0.273095 0.257585 0.255751 0.285598 0.240985 0.263940 0.256098 0.241877 0.257343 0.264295 0.00000 -18.76724 -18.76563 -10.04449 -10.03760 -10.03584 -9.99015 -9.98324 -9.96944 -9.96873 -9.94736 -9.94715 -9.93939 -9.93931 -9.90827 -9.90763 -9.90109 -9.19339 -7.01925 -7.00537 -7.00502 -1.02246 -1.01087 -1.00922 -0.95200 -0.93568 -0.93439 -0.82914 -0.78285 -0.74774 -0.71041 -0.70375 -0.69178 -0.67355 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0.01385 0.00731 -0.00129 0.00781 -0.05553 -0.12142 -0.03334 -0.01281 -0.00060 -0.00866 -0.00256 0.00829 -0.00088 -0.00920 0.01882 -0.01238 0.03937 -0.00266 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22402 0.97469 1.01017 1.08954 0.92711 1.80341 1.78329 1.80076 0.22716 0.22885 0.22793 0.93276 0.67538 0.89299 0.96752 0.59295 0.94360 1.13236 0.85930 0.94556 0.91013 1.28345 0.96889 1.17847 0.46921 0.16116 0.38525 1.13246 0.85922 0.95620 0.89534 1.22993 1.05085 1.11961 0.45617 0.21646 0.33313 1.13246 0.85922 0.95625 0.89529 1.22778 1.05111 1.12181 0.45381 0.21624 0.33449 1.13252 0.85914 0.97271 0.87424 1.01779 1.30604 1.05769 0.37930 0.42593 0.21638 1.13252 0.85917 0.97209 0.87104 1.04015 1.20160 1.13938 0.38458 0.37518 0.29140 1.13251 0.85918 0.97107 0.87160 1.04253 1.20207 1.13815 0.38995 0.37851 0.29151 1.17435 0.81390 0.75727 0.38275 0.90047 0.90166 0.79915 -0.20206 -0.14236 0.18510 1.17435 0.81390 0.75712 0.38224 0.90037 0.90176 0.79957 -0.20479 -0.14487 0.18641 1.17441 0.81371 0.76591 0.39455 0.95965 0.75859 0.81649 0.06460 0.06144 0.17088 1.17435 0.81409 0.73675 0.74396 0.90021 0.94179 0.76595 0.14115 0.16890 0.09883 1.17435 0.81409 0.73682 0.74522 0.89968 0.94137 0.76661 0.14096 0.16980 0.09853 1.17437 0.81398 0.75268 0.55763 0.93512 0.90604 0.77923 0.14183 0.07564 0.20945 1.17437 0.81398 0.75265 0.55762 0.93515 0.90603 0.77917 0.14254 0.07601 0.20906 1.17448 0.81396 0.74629 0.67074 0.95769 0.76047 0.82273 -0.00966 -0.02620 0.22324 1.17478 0.81382 0.82128 0.23949 0.69321 0.85018 0.84880 0.13803 0.07360 0.04019 1.17471 0.81397 0.81874 0.21452 0.71763 0.78542 0.91184 0.13881 0.05708 0.03983 1.17472 0.81398 0.81858 0.21471 0.71583 0.78521 0.91309 0.13987 0.05723 0.03898 1.17415 0.81432 0.72792 0.72011 0.95556 0.87052 0.92924 0.21259 0.15183 0.20085 1.17416 0.81434 0.72783 0.71573 0.93964 0.94669 0.86245 0.21720 0.20842 0.14845 1.17416 0.81434 0.72784 0.71563 0.94050 0.94645 0.86212 0.21727 0.20764 0.14706 0.51444 0.25760 0.50308 0.22839 0.51440 0.25748 0.50311 0.22793 0.51042 0.21906 0.51044 0.21937 0.50499 0.24011 0.50383 0.24692 0.49669 0.21904 0.50480 0.25404 0.49924 0.22968 0.50506 0.24775 0.50478 0.25407 0.50497 0.24760 0.49909 0.22875 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 30 31 32 33 34 35 36 Cl O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.045960 -0.293785 -0.249363 -0.248461 -0.241722 -0.267111 -0.277080 0.429751 0.433937 0.019770 -0.485972 -0.487436 -0.345971 -0.346575 -0.133744 0.306626 0.327451 0.327795 -0.757093 -0.754908 -0.753023 0.227957 0.268526 0.228124 0.268958 0.270519 0.270190 0.254903 0.249248 0.284270 0.241166 0.271082 0.247193 0.241148 0.247426 0.272164 0.00000 1.47916535e-02 1.65678054e-01 1.37661807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0376 0.4211 0.3499 0.5488 -118.2642 -133.9878 -125.7770 -0.1067 0.0556 -8.5604 7.7455 -7.9781 0.2326 -0.1067 0.0556 -8.5604 0.1527 -116.4818 -1.9302 0.8599 0.3424 26.5207 -0.5791 -40.7618 2.4773 0.0706 -3650.0756 -4595.1051 -810.4206 6.6809 14.8969 6.2182 1.6834 14.3874 10.6369 -1349.9326 -697.9895 -868.5174 -132.6785 1.5620 4.6236 0 -1452.6163855 5.514E-9 1.201E-5 5.7585809,-5.9315291,0.1729481,-0.0793381,0.041361,-6.3644207 C01 [X(C14H15Cl1O6)] 0.0147917 0.1656781 0.1376618 @ -0.000000335 -0.000000001 0.000022635 -0.000008558 -0.000047331 0.000003591 -0.000001539 0.000002045 -0.000010484 -0.000004325 0.000002513 0.000003987 -0.000002456 -0.000007971 -0.000006550 -0.000000817 0.000007139 0.000006373 0.000004095 0.000015347 0.000008201 0.000002423 -0.000019387 -0.000002575 0.000010356 -0.000013464 0.000002074 -0.000002896 0.000058692 0.000024778 -0.000000441 0.000003176 0.000014138 -0.000003656 0.000013015 0.000006792 0.000002481 0.000008812 0.000015410 0.000001090 0.000000972 0.000011169 -0.000006463 0.000002258 0.000015039 -0.000000175 0.000030247 -0.000022984 -0.000001042 -0.000015167 -0.000013356 0.000003857 -0.000023546 -0.000016003 0.000019853 0.000018007 -0.000003795 0.000001933 -0.000007132 -0.000018053 -0.000001196 -0.000007132 -0.000015953 0.000000685 0.000003535 0.000003235 -0.000000636 0.000006596 -0.000000989 -0.000000817 0.000006961 0.000005816 0.000001353 0.000008251 -0.000000063 -0.000000981 -0.000001404 0.000014195 -0.000002213 0.000003349 0.000016337 -0.000002189 0.000004849 -0.000012560 -0.000002205 -0.000003413 -0.000017199 -0.000005036 0.000002131 -0.000013457 -0.000001569 -0.000008613 -0.000008179 -0.000000294 -0.000013025 -0.000004147 0.000002022 -0.000010798 -0.000000726 -0.000000434 -0.000006388 -0.000005659 0.000000227 -0.000008368 0.000000688 -0.000000104 -0.000004754 -0.000001725 299.5991999999998 AuxInfo=1/0/N:20,21,19,13,14,11,12,17,18,16,8,9,15,10,1,6,7,5,3,4,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)(19,20)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:36ClOOOO1O1O1C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8s9;s3s8;s4s9;s8;s9;s1s13s14;s2s5;s3s6;s4s7;s16;s17;s18;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000241376 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H15ClO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.5991999999998 0 1 AuxInfo=1/0/N:20,21,19,13,14,11,12,17,18,16,8,9,15,10,1,6,7,5,3,4,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)(19,20)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:36ClOOOO1O1O1C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8s9;s3s8;s4s9;s8;s9;s1s13s14;s2s5;s3s6;s4s7;s16;s17;s18;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29976.inp" -scrdir="/scratch/" chk=000241376-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241376 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 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000070 0.000019 0.022385 0.007913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.667900e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1872.5566637493 248 576 248 82 82 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 36 36 36 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 0 0 0 0 0 0 0 299.5991999999998 AuxInfo=1/0/N:20,21,19,13,14,11,12,17,18,16,8,9,15,10,1,6,7,5,3,4,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)(19,20)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:36ClOOOO1O1O1C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8s9;s3s8;s4s9;s8;s9;s1s13s14;s2s5;s3s6;s4s7;s16;s17;s18;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.031678 0.000000 5.884927 3.598461 0.000000 5.881684 3.595088 6.057202 0.000000 6.712580 2.344523 3.471973 3.468716 0.000000 7.856709 3.455086 2.339466 6.466551 3.284548 0.000000 7.875454 3.505917 6.535768 2.338505 3.356655 6.074714 0.000000 4.112342 2.448553 2.458472 4.583746 3.494966 3.869945 5.509359 0.000000 4.112365 2.450717 4.592244 2.454983 3.499002 5.466226 3.891150 2.478739 0.000000 4.608716 1.426906 3.353585 3.346210 2.802150 4.112056 4.151124 1.417345 1.417295 0.000000 5.316176 2.901675 1.502624 5.761167 3.769578 2.796844 6.262379 1.511379 3.868191 2.558036 0.000000 5.315190 2.906767 5.770399 1.503210 3.775844 6.211193 2.797170 3.868428 1.511114 2.558477 5.115486 0.000000 2.790062 3.734017 3.270904 5.052445 4.587539 5.119943 6.437362 1.415741 2.844393 2.435364 2.532397 4.355446 0.000000 2.789983 3.735413 5.059752 3.268929 4.590672 6.401258 5.135410 2.844285 1.415792 2.435301 4.355599 2.531553 2.455228 0.000000 1.821614 4.210752 4.505209 4.500569 5.025208 6.238880 6.263439 2.438011 2.438100 2.787113 3.821026 3.820408 1.405229 1.405223 0.000000 6.924929 1.437011 3.647027 3.645697 1.244086 3.019730 3.091231 3.344281 3.348138 2.474485 3.524090 3.531651 4.629639 4.632446 5.131521 0.000000 7.180158 3.755652 1.403956 6.358770 3.198619 1.252143 6.373749 3.503401 5.296095 4.004238 2.481966 6.221463 4.545371 6.023805 5.693679 3.348877 0.000000 7.186271 3.771015 6.386044 1.402462 3.224954 6.325655 1.252966 5.307915 3.510707 4.015221 6.235127 2.481942 6.034169 4.551185 5.701481 3.372549 6.378989 0.000000 8.323185 2.403965 4.676842 4.623521 2.474417 3.277350 3.268487 4.606401 4.587418 3.749432 4.517344 4.478138 5.964763 5.950292 6.508959 1.501438 4.040769 3.996295 0.000000 7.843915 4.944576 2.390141 6.954038 3.707816 2.467182 7.029593 4.624576 6.235688 5.100901 3.792620 7.104395 5.457111 6.863846 6.509996 4.251725 1.509110 6.885226 4.933139 0.000000 7.844525 4.938729 6.954067 2.390261 3.702535 6.949562 2.467199 6.227629 4.623560 5.094379 7.094290 3.792912 6.858233 5.458533 6.508499 4.246869 6.853533 1.509054 4.868900 7.040514 0.000000 5.285031 3.895307 2.078377 6.692067 4.858119 3.529496 7.306187 2.166679 4.611869 3.423507 1.101680 5.951895 2.673789 4.854521 4.056071 4.614960 3.165152 7.263595 5.541930 4.373828 8.133712 0.000000 6.192007 2.529234 2.126765 5.873526 3.709640 2.284631 5.969740 2.183776 4.129531 2.731504 1.102948 5.155330 3.421871 4.886368 4.589469 3.146440 2.504016 6.161992 3.825768 3.992066 7.123919 1.811612 0.000000 5.283300 3.902400 6.701398 2.080527 4.863723 7.258560 3.511687 4.613677 2.166986 3.425490 5.953710 1.101708 4.855344 2.672292 4.055480 4.623222 7.251013 3.157413 5.501563 8.142833 4.374011 6.689910 6.038836 0.000000 6.192183 2.540074 5.887835 2.127486 3.721451 5.923889 2.285070 4.134201 2.185206 2.736215 5.159931 1.102901 4.889640 3.421795 4.590802 3.160328 6.154791 2.504443 3.785674 7.140961 3.991538 6.040537 4.962328 1.810720 0.000000 2.919815 4.621424 3.326574 6.109876 5.365463 5.404688 7.476697 2.178827 3.938648 3.431480 2.736139 5.449661 1.094292 3.443920 2.175413 5.453178 4.712276 7.070968 6.750388 5.537335 7.824166 2.465616 3.746364 5.927041 5.966546 0.000000 2.919638 4.623474 6.117661 3.328257 5.370094 7.437954 5.408195 3.938560 2.178878 3.431438 5.449839 2.734931 3.443921 1.094313 2.175395 5.457370 7.060094 4.714857 6.727771 7.830644 5.542601 5.926213 5.963109 2.462089 3.744354 4.343015 0.000000 8.478047 2.477493 4.758352 5.297810 3.299885 3.204357 4.012321 4.616818 4.853513 3.889423 4.353783 4.857741 6.012894 6.194782 6.661288 2.154759 4.173572 4.824493 1.099347 5.285961 5.846591 5.267332 3.466529 5.817405 4.068315 6.738846 7.024289 0.000000 9.022923 3.303007 4.798917 5.341037 2.693770 3.090456 3.943192 5.238779 5.452420 4.549523 4.945289 5.401139 6.595913 6.765298 7.233467 2.136555 3.878536 4.584281 1.099755 4.518676 5.172379 5.954662 4.279511 6.452520 4.788822 7.294969 7.564362 1.802956 0.000000 8.689506 2.888149 5.639577 4.296111 2.971366 4.377959 2.493588 5.263382 4.719002 4.182723 5.407213 4.246421 6.549528 6.124876 6.891643 2.120429 5.083193 3.456232 1.105652 5.898314 4.383706 6.442533 4.757158 5.183500 3.434738 7.431325 6.760497 1.796845 1.797623 0.000000 8.924096 5.615279 3.298084 7.755280 4.365892 2.671719 7.558287 5.561521 7.151212 5.971292 4.596738 7.925672 6.476153 7.871439 7.559092 4.801385 2.149594 7.531974 5.184643 1.100388 7.646270 5.134832 4.602624 8.992375 7.853342 6.542698 8.843988 5.490564 4.574145 6.162299 0.000000 7.725685 4.794577 2.858997 6.274511 3.103686 2.979851 6.383894 4.694332 5.903581 4.935484 4.190729 6.632056 5.509407 6.561167 6.372188 3.910290 2.129203 6.133225 4.686773 1.105873 6.122761 4.932747 4.421059 7.671993 6.725253 5.744076 7.446382 5.255055 4.255792 5.523449 1.790954 0.000000 7.596194 5.607402 2.491483 7.479159 4.475417 3.301697 7.832039 4.806619 6.595524 5.514912 3.985226 7.612553 5.383879 7.013644 6.465386 5.086495 2.166869 7.568930 5.913918 1.100572 7.683051 4.348433 4.422278 8.596480 7.772661 5.270226 7.969531 6.231678 5.578272 6.873777 1.811724 1.786559 0.000000 8.924277 5.623900 7.771765 3.297851 4.379860 7.498115 2.671119 7.154321 5.564709 5.975154 7.930257 4.598138 7.873397 6.478056 7.560503 4.815577 7.520065 2.149771 5.135912 7.667149 1.100355 8.996975 7.852516 5.131374 4.606349 8.845696 6.543855 6.132594 5.338748 4.491209 8.154884 6.735779 8.389611 0.000000 7.579433 5.593621 7.453729 2.491987 4.450023 7.734488 3.301340 6.569553 4.797029 5.495785 7.583238 3.987466 6.988336 5.374160 6.447100 5.070312 7.512737 2.166375 5.846790 7.652156 1.100568 8.567966 7.740488 4.355785 4.427606 7.941036 5.268703 6.787756 6.196835 5.395564 8.340841 6.712378 8.178583 1.811767 0.000000 7.740042 4.767841 6.263633 2.858941 3.076013 6.280629 2.980846 5.888505 4.691879 4.919524 6.609563 4.187123 6.556489 5.517994 6.377917 3.877765 6.083841 2.129153 4.600638 6.109002 1.105850 7.652933 6.689949 4.933279 4.408689 7.441462 5.761285 5.637404 4.731247 4.333236 6.697766 5.139148 6.736723 1.791288 1.786253 0.000000 C14H15ClO6 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 0 0 0 0 0 0 0 299.5991999999998 AuxInfo=1/0/N:20,21,19,13,14,11,12,17,18,16,8,9,15,10,1,6,7,5,3,4,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)(19,20)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:36ClOOOO1O1O1C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8s9;s3s8;s4s9;s8;s9;s1s13s14;s2s5;s3s6;s4s7;s16;s17;s18;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2892041 0.2467693 0.1543595 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= 12880 NPrTT= 65465 LenC2= 11329 LenP2D= 35985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.51D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1452.15644336189 -1451.97372553671 0.182717825177 -1452.39951932243 -0.425793785713 -1452.38385736096 0.015661961469 -1452.56206668723 -0.178209326268 -1452.61411838452 -0.052051697293 -1452.61530457763 -0.001186193107 -1452.61596233216 -0.000657754537 -1452.61603774868 -0.000075416517 -1452.61604177372 -0.000004025042 -1452.61639070960 -0.000348935877 -1452.61639181906 -0.000001109464 -1452.61639163836 0.000000180703 -1452.61639199939 -0.000000361029 -1452.61639204665 -0.000000047266 -1452.61639205190 -0.000000005241 -1452.61639205226 -0.000000000360 -1452.61639205240 -0.000000000147 -1452.61639205237 0.000000000033 -1452.61639205 19 1.446830757854e+03 -7.160747698412e+03 2.388743884757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408869. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.88D+02 8.06D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.21D+02 3.35D+00. 108 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 7.86D-01 1.60D-01. 108 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 7.64D-04 3.63D-03. 89 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 8.94D-08 3.40D-05. 12 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.08D-11 2.50D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.36D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.285 -0.673 175.754 9.220 0.200 132.114 418.403 -0.477 290.141 55.981 0.688 257.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3388.900S 2018-01-16T07:44:09.000+01:00 -100.71440 -18.82007 -18.81171 -18.81053 -18.77413 -18.76723 -18.76563 -10.04449 -10.03760 -10.03585 -9.99015 -9.98324 -9.96944 -9.96873 -9.94737 -9.94715 -9.93939 -9.93931 -9.90827 -9.90763 -9.90109 -9.19339 -7.01925 -7.00537 -7.00502 -1.02246 -1.01087 -1.00922 -0.95200 -0.93568 -0.93440 -0.82914 -0.78285 -0.74774 -0.71041 -0.70375 -0.69178 -0.67355 -0.64573 -0.64275 -0.57677 -0.57128 -0.53310 -0.51491 -0.50842 -0.48217 -0.46050 -0.44595 -0.44416 -0.44081 -0.43209 -0.43040 -0.42423 -0.41906 -0.41664 -0.40870 -0.40355 -0.39466 -0.38789 -0.37406 -0.37300 -0.36483 -0.36391 -0.35893 -0.35730 -0.35490 -0.33761 -0.33569 -0.33356 -0.32464 -0.30913 -0.30652 -0.29455 -0.28053 -0.27735 -0.26597 -0.26432 -0.25470 -0.24533 -0.23764 -0.23371 -0.22782 -0.07977 -0.06862 -0.05988 -0.05044 -0.04411 -0.02654 0.02685 0.04939 0.06447 0.08536 0.09029 0.09696 0.10820 0.11062 0.11380 0.12127 0.12671 0.13182 0.13332 0.14260 0.14452 0.14876 0.15455 0.15773 0.15936 0.16675 0.16882 0.17257 0.17729 0.17853 0.19091 0.19800 0.20373 0.21083 0.22413 0.23257 0.23691 0.24776 0.24993 0.25486 0.25829 0.26155 0.26377 0.26803 0.27822 0.28827 0.29512 0.29590 0.30430 0.31230 0.31342 0.32560 0.33105 0.34335 0.35487 0.35854 0.36827 0.38146 0.38242 0.38703 0.39719 0.40019 0.40318 0.40681 0.41916 0.42772 0.45136 0.45581 0.46384 0.46844 0.48437 0.48939 0.49155 0.50899 0.51749 0.53737 0.54107 0.56184 0.56427 0.59312 0.61108 0.61695 0.62266 0.63940 0.64404 0.65805 0.66394 0.68071 0.68847 0.72479 0.74887 0.75679 0.77545 0.78588 0.79421 0.80227 0.81252 0.82946 0.83935 0.85242 0.85854 0.87735 0.89043 0.89930 0.90882 0.91632 0.92829 0.95650 0.97306 0.98686 0.99088 1.00288 1.01198 1.02796 1.04722 1.05622 1.07644 1.08305 1.09273 1.10184 1.11684 1.12491 1.13517 1.14507 1.16375 1.17220 1.19816 1.20840 1.23320 1.23678 1.26296 1.26578 1.29443 1.31964 1.41690 1.66130 1.66750 1.69187 1.73367 1.73870 1.77995 5.86546 5.89860 5.90080 8.80946 22.27527 22.36273 22.36772 22.39641 22.49376 22.55180 22.59331 22.60303 22.60980 22.61068 22.62275 22.66356 22.67501 22.77328 41.49291 41.49658 41.52708 41.53296 41.53878 41.56528 217.71280 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 30 31 32 33 34 35 36 Cl O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.045959 -0.293763 -0.249384 -0.248436 -0.241710 -0.267103 -0.277092 0.429490 0.434258 0.019686 -0.485891 -0.487517 -0.345984 -0.346569 -0.133745 0.306609 0.327414 0.327840 -0.757094 -0.754908 -0.753025 0.227947 0.268493 0.228133 0.268998 0.270524 0.270189 0.254898 0.249247 0.284275 0.241166 0.271082 0.247195 0.241148 0.247425 0.272165 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O O O C C C C C C C C C C C C C C -0.045959 -0.293763 -0.249384 -0.248436 -0.241710 -0.267103 -0.277092 0.429490 0.434258 0.019686 0.010548 0.009614 -0.075460 -0.076381 -0.133745 0.306609 0.327414 0.327840 0.031326 0.004535 0.007713 0.00000 1.64772975e-01 -1.66801058e-02 1.38529673e-01 2.36285183e+02 -6.72863023e-01 1.75754480e+02 9.21988985e+00 1.99567927e-01 1.32113876e+02 -8.3299 -1.9468 0.0024 0.0027 0.0030 3.6737 28.1588 32.2887 37.8986 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0995 32.1831 37.8974 60.7549 63.3939 65.6602 71.0758 78.6001 91.7951 99.0677 102.4156 119.5412 124.4350 151.8408 161.0117 176.6541 184.8687 235.2166 253.1316 283.7905 292.0526 319.8023 333.5827 354.7574 407.4549 413.9328 448.9307 492.8172 528.2460 530.2520 554.7401 557.9677 567.6367 575.3128 604.8018 612.4936 621.0583 634.0387 696.4178 749.3415 793.4271 799.1142 829.4206 870.2845 890.8620 894.1332 915.0752 917.9373 978.0194 983.7017 997.8499 998.7881 1001.6693 1027.4731 1044.4680 1044.6606 1049.3161 1099.5141 1131.5761 1172.2104 1188.0803 1200.4309 1219.7910 1235.3677 1250.7563 1276.5828 1343.3460 1348.5338 1378.6419 1380.2658 1382.0225 1382.8533 1420.6912 1447.4197 1449.2073 1451.6699 1453.3655 1453.8617 1454.2805 1454.9863 1476.8613 1478.6115 1586.5824 1604.0339 1644.1782 1648.8213 1676.8946 3005.5229 3005.7263 3009.5132 3037.5902 3037.7395 3101.7120 3101.9173 3107.7883 3108.1024 3111.0281 3142.1405 3142.2775 3150.5163 3160.8472 3162.8225 4.7112 4.7773 3.8713 4.2862 5.9094 3.8439 1.8007 2.3642 1.0774 1.0592 12.8314 3.8494 6.1094 8.4053 10.7361 5.4745 6.1978 7.1907 4.6707 5.0187 4.7634 2.2837 3.4016 5.6351 3.5061 4.7938 4.0674 3.3338 4.7773 3.8398 3.8865 3.3718 3.9121 4.2220 4.6947 5.0280 4.4435 5.6435 5.2468 6.2608 4.6112 5.9237 5.4622 4.4579 1.9351 1.8903 2.9667 5.4888 3.0734 2.1163 2.0209 1.9305 1.9439 2.4122 1.6490 1.6479 1.6470 2.1396 2.6850 2.9213 2.8921 3.1348 1.2875 1.2819 1.2495 3.2283 1.2673 1.3733 6.0191 1.2326 1.2734 1.2458 4.8547 1.5180 1.6443 1.0542 1.0578 1.0603 1.0606 1.0621 1.1003 1.1090 6.7610 9.0037 9.2995 9.4222 10.7633 1.0384 1.0383 1.0388 1.0569 1.0569 1.0937 1.0937 1.1084 1.1083 1.0935 1.1028 1.1028 1.1023 1.0928 1.0933 0.0022 0.0029 0.0033 0.0093 0.0140 0.0098 0.0054 0.0086 0.0053 0.0061 0.0793 0.0324 0.0557 0.1142 0.1640 0.1007 0.1248 0.2344 0.1763 0.2381 0.2394 0.1376 0.2230 0.4178 0.3430 0.4839 0.4830 0.4770 0.7854 0.6361 0.7047 0.6185 0.7427 0.8233 1.0118 1.1114 1.0098 1.3367 1.4993 2.0713 1.7103 2.2287 2.2139 1.9893 0.9049 0.8904 1.4636 2.7249 1.7321 1.2066 1.1856 1.1347 1.1491 1.5004 1.0599 1.0596 1.0685 1.5240 2.0257 2.3651 2.4052 2.6615 1.1287 1.1527 1.1516 3.0997 1.3475 1.4714 6.7404 1.3836 1.4331 1.4036 5.7732 1.8738 2.0346 1.3089 1.3164 1.3205 1.3216 1.3248 1.4140 1.4286 10.0274 13.6489 14.8118 15.0921 17.8322 5.5263 5.5269 5.5435 5.7458 5.7465 6.1993 6.2004 6.3074 6.3080 6.2354 6.4149 6.4155 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