Gaussian 09 GINC-KIMIK2023 CBGUSER 000244217 EM64L-G09RevD.01 24-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 373.4248999999998 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,19,20,9,11,18,21,7,10,8,4,5,1,2,3,6/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1/rA:30ClClClClClO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s2s3s7;s7;s6s8;s10;s9;s9;s11;s11;s12;s13;s4s16s17;s14;s15;s5s19s20;s7;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21321.inp" -scrdir="/scratch/" chk=000244217.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 000244217 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 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 5 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 7 8 8 18 21 10 8 9 22 10 12 13 11 14 15 16 23 17 24 19 25 20 26 18 27 18 28 21 29 21 30 1.7965 1.7765 1.7554 1.7243 1.7229 1.1971 1.5352 1.5009 1.1254 1.5621 1.4052 1.4034 1.4918 1.4018 1.4024 1.396 1.0909 1.3975 1.0933 1.3968 1.0929 1.3971 1.0924 1.3975 1.0902 1.3965 1.0906 1.3977 1.0908 1.3976 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 8 8 9 2 2 2 3 3 7 7 7 12 6 6 8 10 10 14 9 9 16 9 9 17 11 11 19 11 11 20 12 12 18 13 13 18 4 4 16 14 14 21 15 15 21 5 5 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 22 9 22 22 3 7 10 7 10 10 12 13 13 8 11 11 14 15 15 16 23 23 17 24 24 19 25 25 20 26 26 18 27 27 18 28 28 16 17 17 21 29 29 21 30 30 19 20 20 107.9349 110.2577 105.2984 112.8474 109.3313 110.8562 106.8086 108.0509 108.8224 112.5151 108.7697 111.6972 118.6426 121.2478 120.1045 120.1415 125.5687 114.2898 119.5926 119.6558 120.7232 120.2505 120.2728 119.473 120.0699 120.6594 119.2707 119.848 120.3895 119.7607 119.7885 120.4898 119.7203 118.6871 120.6798 120.633 118.8606 120.5049 120.6343 118.9371 119.0368 122.0261 118.7322 120.618 120.6488 118.7665 120.5929 120.6403 118.9267 118.9433 122.1298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 1 1 1 9 9 9 22 22 22 1 1 8 8 22 22 2 2 3 3 7 7 7 7 13 13 7 7 12 12 6 6 8 8 10 10 15 15 10 10 14 14 9 9 23 23 9 9 24 24 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 15 15 30 30 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 2 3 10 2 3 10 2 3 10 12 13 12 13 12 13 6 11 6 11 6 11 16 23 16 23 17 24 17 24 14 15 14 15 19 25 19 25 20 26 20 26 18 27 18 27 18 28 18 28 21 29 21 29 21 30 21 30 4 17 4 17 4 16 4 16 5 20 5 20 5 19 5 19 -161.3443 80.9886 -41.682 76.5636 -41.1035 -163.7741 -47.3005 -164.9676 72.3618 141.6269 -39.1899 -97.5967 81.5864 25.4226 -155.3942 -134.1075 45.9542 -18.0986 161.9632 106.686 -73.2523 179.521 0.2259 0.3282 -178.9668 -179.5886 0.3586 -0.4172 179.5299 -82.1339 95.9411 97.8005 -84.1245 179.2802 -0.2282 1.2261 -178.2822 -179.2018 0.376 -1.149 178.4289 -0.0203 -179.8957 179.2804 -0.595 0.196 -179.9428 -179.7519 0.1093 -0.4726 179.8947 179.0389 -0.5939 0.322 -179.8358 -179.2592 0.5831 179.8376 -0.2046 -0.2869 179.6708 -179.9254 0.1169 0.2136 -179.7441 179.7933 -0.3549 -0.5741 179.2777 -179.7178 0.4304 0.44 -179.4117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 13530 NPrTT= 65443 LenC2= 10906 LenP2D= 32907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.27D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00753 0.00878 0.01493 0.01562 0.01845 0.02042 0.02061 0.02083 0.02097 0.02101 0.02109 0.02119 0.02122 0.02125 0.02126 0.02129 0.02130 0.02133 0.02134 0.02148 0.02689 0.03908 0.04107 0.05762 0.06529 0.08678 0.11519 0.13701 0.15705 0.15936 0.15972 0.15999 0.16000 0.16004 0.16010 0.16114 0.16995 0.18721 0.19861 0.21456 0.21915 0.22017 0.22515 0.23031 0.23090 0.23798 0.24167 0.24594 0.24994 0.25002 0.25481 0.26609 0.27544 0.28272 0.29758 0.30884 0.31370 0.31849 0.32901 0.33195 0.34328 0.34534 0.34680 0.34708 0.34718 0.34737 0.34752 0.34791 0.36878 0.40818 0.41666 0.41836 0.42101 0.43853 0.45256 0.45505 0.45636 0.46094 0.46142 0.46196 0.46802 0.47433 1.00935 RFO step: Lambda=-1.51693382D-07. 1 2 0.00118767 0.00000060 0.00000038 0.00000009 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 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 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 D69 D70 D71 D72 D73 3.61751 3.62313 3.49520 3.43957 3.43064 2.36981 2.93047 2.85359 2.07886 2.97810 2.68035 2.67968 2.84276 2.69160 2.68784 2.66745 2.07089 2.66377 2.06539 2.65740 2.06736 2.66556 2.06670 2.65941 2.06612 2.66318 2.06638 2.66533 2.06623 2.66189 2.06643 1.84233 1.93827 1.79378 2.07017 1.87276 1.92467 1.86240 1.86621 1.85975 1.95947 1.90848 1.99925 2.06327 2.14220 2.07766 2.08030 2.10314 2.09897 2.01508 2.19596 2.07186 2.11183 2.09606 2.07526 2.10533 2.09214 2.08550 2.11500 2.06927 2.09892 2.10566 2.10860 2.06713 2.06893 2.10959 2.10464 2.07637 2.10626 2.10054 2.07843 2.07872 2.12597 2.07088 2.10899 2.10331 2.07821 2.10440 2.10051 2.08028 2.07829 2.12459 -2.99945 1.24691 -0.94338 1.09829 -0.93854 -3.12882 -1.09536 -3.13219 0.96071 2.31526 -0.81449 -1.82981 1.32362 0.33858 -2.79117 -1.92737 1.25627 0.07936 -3.02019 2.29608 -0.80347 3.12726 -0.00505 -0.02573 3.12515 -3.13407 0.03018 0.01946 -3.09948 -0.41116 2.70395 2.68783 -0.48024 3.13462 -0.01027 0.01751 -3.12738 -3.12262 -0.04640 -0.00829 3.06793 0.01316 -3.13478 -3.13760 -0.00236 -0.00097 -3.13737 3.11806 -0.01834 -0.01083 3.12913 3.13411 -0.00911 -0.00720 3.12251 -3.08495 0.04476 3.13533 0.00601 0.00007 -3.12925 -3.14138 -0.01206 -0.00496 3.12435 -3.13928 -0.00531 0.00394 3.13790 -3.13495 0.01427 0.01850 -3.11548 -0.00010 -0.00007 0.00014 0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00001 0.00000 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-0.00093 -0.00057 0.00110 0.00114 0.00115 0.00119 0.00123 0.00127 0.00021 0.00016 -0.00014 -0.00019 -0.00023 -0.00010 0.00014 0.00026 -0.00117 -0.00137 -0.00120 -0.00141 0.00002 0.00002 0.00022 0.00021 0.00009 -0.00009 -0.00013 -0.00030 0.00004 0.00004 0.00009 0.00010 -0.00004 0.00000 -0.00016 -0.00012 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00005 0.00009 0.00013 0.00003 0.00006 0.00003 0.00006 -0.00003 -0.00006 -0.00007 -0.00010 -0.00012 -0.00014 -0.00012 -0.00014 0.00021 0.00023 0.00016 0.00018 -0.00050 -0.00041 0.00051 0.00002 -0.00001 -0.00006 -0.00011 0.00007 0.00007 -0.00009 -0.00001 -0.00003 -0.00010 -0.00005 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00012 0.00018 0.00004 -0.00016 -0.00019 0.00007 0.00013 0.00032 -0.00005 -0.00024 -0.00019 -0.00002 0.00002 0.00000 0.00006 0.00008 -0.00015 -0.00017 0.00009 0.00009 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 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0.00001 0.00001 0.00005 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00025 0.00012 -0.00013 -0.00025 0.00012 -0.00011 0.00040 -0.00006 -0.00033 0.00003 0.00000 0.00004 -0.00004 0.00012 0.00000 -0.00012 -0.00012 -0.00002 0.00014 0.00003 0.00000 -0.00003 0.00003 0.00005 -0.00008 -0.00008 0.00001 0.00007 -0.00004 -0.00003 0.00007 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00004 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00008 0.00002 0.00006 -0.00004 -0.00006 0.00010 -0.00005 -0.00010 0.00039 -0.00018 -0.00022 0.00026 0.00019 0.00014 0.00063 -0.00102 -0.00096 -0.00086 -0.00081 -0.00117 -0.00112 0.00098 0.00102 0.00116 0.00121 0.00083 0.00087 0.00014 0.00012 0.00009 0.00007 -0.00013 -0.00019 -0.00007 -0.00013 -0.00118 -0.00122 -0.00122 -0.00126 0.00033 0.00030 0.00036 0.00034 -0.00028 -0.00048 -0.00032 -0.00052 -0.00007 -0.00002 -0.00005 0.00000 0.00003 0.00001 0.00009 0.00007 -0.00012 -0.00015 -0.00009 -0.00012 0.00003 -0.00008 0.00023 0.00012 0.00010 0.00003 0.00005 -0.00002 -0.00008 -0.00001 -0.00006 0.00001 -0.00017 -0.00019 -0.00014 -0.00015 0.00022 0.00023 0.00033 0.00034 3.61701 3.62276 3.49578 3.43957 3.43063 2.36970 2.93034 2.85369 2.07891 2.97811 2.68037 2.67965 2.84264 2.69151 2.68779 2.66741 2.07089 2.66377 2.06540 2.65741 2.06737 2.66556 2.06674 2.65943 2.06612 2.66314 2.06637 2.66530 2.06622 2.66190 2.06642 1.84237 1.93828 1.79403 2.07028 1.87264 1.92442 1.86252 1.86610 1.86015 1.95941 1.90815 1.99928 2.06327 2.14224 2.07762 2.08042 2.10314 2.09885 2.01496 2.19594 2.07200 2.11186 2.09605 2.07523 2.10536 2.09219 2.08542 2.11492 2.06927 2.09899 2.10562 2.10857 2.06719 2.06892 2.10963 2.10462 2.07636 2.10623 2.10059 2.07839 2.07874 2.12599 2.07085 2.10900 2.10334 2.07813 2.10442 2.10057 2.08024 2.07823 2.12469 -2.99950 1.24681 -0.94299 1.09811 -0.93876 -3.12856 -1.09517 -3.13204 0.96134 2.31424 -0.81545 -1.83068 1.32281 0.33741 -2.79229 -1.92639 1.25729 0.08053 -3.01898 2.29691 -0.80260 3.12740 -0.00493 -0.02564 3.12521 -3.13420 0.02999 0.01939 -3.09961 -0.41235 2.70273 2.68661 -0.48150 3.13495 -0.00996 0.01788 -3.12704 -3.12290 -0.04688 -0.00861 3.06741 0.01309 -3.13480 -3.13765 -0.00236 -0.00093 -3.13736 3.11815 -0.01827 -0.01095 3.12899 3.13402 -0.00923 -0.00718 3.12243 -3.08473 0.04488 3.13543 0.00604 0.00012 -3.12927 -3.14146 -0.01207 -0.00502 3.12437 -3.13945 -0.00550 0.00380 3.13775 -3.13473 0.01450 0.01882 -3.11514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000021 0.003942 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.240611e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 7 8 8 18 21 10 8 9 22 10 12 13 11 14 15 16 23 17 24 19 25 20 26 18 27 18 28 21 29 21 30 1.9143 1.9173 1.8496 1.8201 1.8154 1.254 1.5507 1.5101 1.1001 1.5759 1.4184 1.418 1.5043 1.4243 1.4223 1.4116 1.0959 1.4096 1.093 1.4062 1.094 1.4106 1.0936 1.4073 1.0933 1.4093 1.0935 1.4104 1.0934 1.4086 1.0935 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 8 8 9 2 2 2 3 3 7 7 7 12 6 6 8 10 10 14 9 9 16 9 9 17 11 11 19 11 11 20 12 12 18 13 13 18 4 4 16 14 14 21 15 15 21 5 5 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 22 9 22 22 3 7 10 7 10 10 12 13 13 8 11 11 14 15 15 16 23 23 17 24 24 19 25 25 20 26 26 18 27 27 18 28 28 16 17 17 21 29 29 21 30 30 19 20 20 105.5579 111.0548 102.7763 118.6119 107.3015 110.2752 106.7077 106.9258 106.5561 112.2693 109.3477 114.5486 118.2164 122.7393 119.0409 119.1925 120.5009 120.2622 115.4553 125.8192 118.7087 120.9989 120.0952 118.9038 120.6262 119.8708 119.4903 121.1804 118.5602 120.2591 120.6456 120.814 118.4376 118.5411 120.8706 120.5873 118.9673 120.6796 120.3524 119.0852 119.1018 121.8094 118.6527 120.8363 120.511 119.0729 120.573 120.3506 119.1913 119.0772 121.7302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D69 D70 D71 D72 1 1 1 9 9 9 22 22 22 1 1 8 8 22 22 2 2 3 3 7 7 7 7 13 13 7 7 12 12 6 6 8 8 10 10 15 15 10 10 14 14 9 9 23 23 9 9 24 24 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 15 15 30 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 2 3 10 2 3 10 2 3 10 12 13 12 13 12 13 6 11 6 11 6 11 16 23 16 23 17 24 17 24 14 15 14 15 19 25 19 25 20 26 20 26 18 27 18 27 18 28 18 28 21 29 21 29 21 30 21 30 4 17 4 17 4 16 4 16 5 20 5 20 5 19 5 -171.8559 71.4424 -54.0517 62.9274 -53.7743 -179.2684 -62.7595 -179.4612 55.0447 132.6547 -46.6668 -104.8405 75.838 19.3993 -159.9221 -110.4301 71.9788 4.5472 -173.0439 131.5557 -46.0354 179.1787 -0.2895 -1.4742 179.0577 -179.5689 1.729 1.115 -177.5871 -23.5579 154.9248 154.0014 -27.5159 179.6006 -0.5883 1.0034 -179.1855 -178.913 -2.6585 -0.4751 175.7795 0.7543 -179.6098 -179.7714 -0.1354 -0.0554 -179.7578 178.6516 -1.0508 -0.6206 179.2862 179.5715 -0.5217 -0.4128 178.9067 -176.7547 2.5647 179.6412 0.3444 0.0042 -179.2926 -179.9878 -0.6911 -0.2844 179.0123 -179.8673 -0.3044 0.2256 179.7884 -179.6192 0.8175 1.0598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 373.4248999999998 AuxInfo=1/0/N:12,13,14,15,16,17,19,20,9,11,18,21,7,10,8,4,5,1,2,3,6/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1/rA:30ClClClClClO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s2s3s7;s7;s6s8;s10;s9;s9;s11;s11;s12;s13;s4s16s17;s14;s15;s5s19s20;s7;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.267079 0.000000 3.507679 2.835655 0.000000 6.857659 6.939450 6.358679 0.000000 7.365309 6.416707 8.419613 12.390265 0.000000 3.228470 3.716144 2.829400 8.772165 6.740087 0.000000 1.796454 2.683820 2.739075 5.999660 6.969524 3.378128 0.000000 2.698659 1.776452 1.755445 6.742679 6.786114 2.398166 1.535236 0.000000 2.710561 3.286471 2.991297 4.499087 8.263175 4.581286 1.500912 2.529637 0.000000 2.903394 2.717833 2.699346 8.237984 5.980940 1.197090 2.563277 1.562112 3.891120 0.000000 3.624027 3.008914 4.052169 9.074405 4.489246 2.394979 3.208070 2.565687 4.648426 1.491775 0.000000 3.929421 3.472919 4.000793 3.986764 8.405089 5.699628 2.499834 3.414649 1.405175 4.839666 5.327237 0.000000 3.045198 4.333549 3.049521 3.989670 9.492849 4.953882 2.531335 3.305324 1.403414 4.572059 5.602105 2.433590 0.000000 3.498035 4.067822 5.032461 9.467070 3.986516 3.225765 3.523539 3.460345 5.000859 2.501169 1.401811 5.663864 5.976269 0.000000 4.949500 3.048736 4.701170 9.751710 3.987125 3.314336 4.220164 3.340083 5.522428 2.502459 1.402383 5.972377 6.561965 2.437303 0.000000 5.041331 4.612374 4.840589 2.694108 9.730861 6.892792 3.789889 4.628597 2.428952 6.117937 6.697740 1.396004 2.812399 7.054438 7.303040 0.000000 4.383775 5.294228 4.086786 2.694609 10.689068 6.288349 3.810547 4.548745 2.426531 5.908399 6.920071 2.808475 1.397516 7.309177 7.795624 2.443972 0.000000 5.200079 5.389049 4.854701 1.724322 10.773415 7.121024 4.275380 5.069447 2.774769 6.547162 7.367273 2.403087 2.405652 7.750983 8.095814 1.397504 1.396468 0.000000 4.757130 4.917203 6.317130 10.457979 2.692832 4.515179 4.683912 4.677771 6.094189 3.784581 2.421809 6.545168 7.182958 1.396797 2.813587 7.929393 8.466202 8.769594 0.000000 5.911096 4.111754 6.055958 10.718451 2.692918 4.578779 5.230751 4.589698 6.531449 3.785391 2.421869 6.816004 7.679705 2.812767 1.397137 8.153369 8.892010 9.078023 2.446331 0.000000 5.806981 4.910511 6.725822 11.024486 1.722850 5.041389 5.398993 5.114530 6.756638 4.258092 2.766421 7.051705 7.928221 2.404514 2.405089 8.419259 9.169697 9.363155 1.397718 1.397550 0.000000 2.358089 2.755115 3.706757 6.472456 6.139595 3.925314 1.125389 2.183417 2.173007 2.911525 3.000093 2.629730 3.428511 3.061112 3.915032 4.010288 4.575982 4.781685 3.988567 4.679256 4.685523 0.000000 4.273325 3.170823 4.464438 4.847398 7.614002 5.827813 2.700766 3.517437 2.170314 4.815080 5.003711 1.090942 3.423420 5.297180 5.488817 2.153512 3.899356 3.392984 5.993306 6.165182 6.374651 2.395341 0.000000 2.704686 4.702041 2.841871 4.849103 9.630521 4.463468 2.760865 3.338157 2.174781 4.335487 5.521342 3.428523 1.093289 5.883413 6.588439 3.905662 2.154626 3.395572 7.182771 7.773483 8.007519 3.794217 4.332941 0.000000 2.777332 4.553872 5.019353 9.181638 4.851465 3.242279 3.308171 3.569266 4.745985 2.714591 2.170112 5.560160 5.571300 1.092855 3.427665 6.908759 6.917997 7.473085 2.158892 3.905501 3.397889 2.976421 5.350365 5.376743 0.000000 5.431886 2.801201 4.412848 9.695890 4.851080 3.399417 4.530756 3.359939 5.680919 2.718062 2.171320 6.105924 6.639963 3.427859 1.092406 7.352455 7.804686 8.096135 3.905910 2.158393 3.397631 4.408788 5.681833 6.673869 4.330898 0.000000 5.999245 5.153206 5.760136 2.845194 10.046576 7.793668 4.664610 5.459140 3.421262 6.940439 7.379159 2.165726 3.902526 7.720178 7.854670 1.090176 3.428982 2.166583 8.465798 8.590386 8.855896 4.700404 2.489063 4.995762 7.653983 7.892077 0.000000 5.002087 6.206165 4.612605 2.846616 11.643048 6.829701 4.694407 5.339419 3.418449 6.611602 7.733851 3.899029 2.165588 8.128686 8.652325 3.429545 1.090594 2.166013 9.340436 9.802052 10.088947 5.539835 4.989893 2.485703 7.668548 8.626869 4.325300 0.000000 5.127805 5.855260 7.154660 10.928867 2.844704 5.324600 5.284054 5.513082 6.643403 4.665576 3.415358 7.074246 7.704254 2.166276 3.904277 8.428302 8.966159 9.263033 1.090762 3.431657 2.167431 4.527650 6.524368 7.694989 2.494844 4.996567 8.944439 9.826272 0.000000 6.933091 4.627126 6.743060 11.365237 2.844769 5.420315 6.123991 5.380061 7.340771 4.666832 3.415505 7.511781 8.508991 3.903505 2.166352 8.796830 9.666922 9.773349 3.431672 1.090803 2.167225 5.574899 6.800288 8.650604 4.996208 2.493901 9.150600 10.591044 4.327508 0.000000 0.4333113 0.0972166 0.0923266 -18.80018 -10.04129 -10.03016 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10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74383 1.22402 0.97453 1.01026 1.08770 0.92509 1.80259 1.79932 1.78645 0.22704 0.22723 0.22867 0.92391 0.88383 0.71611 0.93329 0.85146 0.60341 0.74385 1.22400 0.97480 1.00987 1.09153 0.90829 1.80289 1.79690 1.78855 0.22674 0.22748 0.22836 0.93108 0.85254 0.74463 0.90706 0.78013 0.62869 0.74384 1.22399 0.97493 1.00938 1.09432 0.90372 1.79554 1.79162 1.80120 0.22744 0.22795 0.22703 0.83719 0.78549 0.90891 0.73653 0.65370 0.88500 0.74381 1.22405 0.97433 1.00998 1.08766 0.92461 1.78459 1.80252 1.80188 0.22815 0.22704 0.22748 0.69958 0.92394 0.91148 0.54920 0.93385 0.94580 0.74381 1.22405 0.97436 1.00993 1.08813 0.92459 1.79110 1.79422 1.80365 0.22795 0.22783 0.22683 0.77885 0.81704 0.93960 0.70058 0.77378 0.94964 1.13251 0.85909 0.98545 0.83427 1.33217 1.09769 0.96050 0.38137 0.16861 0.30194 1.17440 0.81380 0.71324 0.84658 0.94054 0.89875 0.75035 0.19977 0.29697 0.05628 1.17456 0.81355 0.71751 0.87323 0.88609 0.82958 0.81308 0.18271 0.17145 0.16301 1.17431 0.81390 0.75093 0.34086 0.87472 0.90488 0.83623 -0.26782 -0.17457 0.12340 1.17454 0.81365 0.78829 0.33073 0.90721 0.88407 0.70031 0.01822 0.06878 0.17664 1.17426 0.81393 0.75292 0.38068 0.86299 0.85169 0.92781 0.02957 0.04466 -0.21460 1.17437 0.81399 0.75489 0.54727 0.93635 0.89325 0.79480 0.14077 0.14817 0.20998 1.17438 0.81397 0.75519 0.53841 0.91909 0.90880 0.79263 -0.03545 0.20721 0.22277 1.17436 0.81399 0.75439 0.54441 0.86470 0.82931 0.93302 0.13218 0.14553 0.16189 1.17438 0.81399 0.75567 0.53738 0.85682 0.83325 0.93062 0.08077 0.18635 0.16548 1.17434 0.81406 0.75198 0.50872 0.91357 0.90786 0.81299 -0.03200 0.14687 0.21192 1.17434 0.81405 0.75200 0.51746 0.94121 0.88923 0.80395 0.09958 0.05109 0.17694 1.17439 0.81396 0.75633 0.61404 0.80788 0.93445 0.85169 -0.05827 0.05998 0.20143 1.17435 0.81404 0.75185 0.51649 0.86045 0.84703 0.92433 0.07901 0.17503 0.08378 1.17435 0.81405 0.75232 0.51518 0.87291 0.83708 0.92228 0.13397 0.11644 0.07770 1.17439 0.81397 0.75646 0.60853 0.81292 0.81907 0.96323 0.06386 0.11073 0.02468 0.49807 0.15517 0.51681 0.23477 0.51208 0.21260 0.51215 0.21913 0.51465 0.22103 0.51330 0.22834 0.51307 0.22840 0.51264 0.22346 0.51261 0.22376 -0.4911 -2.2757 -0.2732 2.3441 -164.0638 -160.7148 -150.9468 3.8922 3.8044 0.4172 -5.4886 -2.1396 7.6283 3.8922 3.8044 0.4172 -55.6253 -10.4928 19.1121 22.6416 40.3908 4.3011 -47.4137 4.7550 -0.0510 19.3659 -12146.6834 -1879.9761 -1160.2440 -121.5485 191.5608 -215.0818 -26.4775 71.9565 -28.6882 -2241.1275 -2033.9585 -489.0481 17.3016 10.5420 -53.6938 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 0 373.4248999999998 AuxInfo=1/0/N:12,13,14,15,16,17,19,20,9,11,18,21,7,10,8,4,5,1,2,3,6/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1/rA:30ClClClClClO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s2s3s7;s7;s6s8;s10;s9;s9;s11;s11;s12;s13;s4s16s17;s14;s15;s5s19s20;s7;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.509892 0.000000 3.459363 3.022561 0.000000 7.098749 6.958850 6.978186 0.000000 7.143646 7.404062 8.834347 12.396697 0.000000 3.744825 3.668103 2.876982 9.371756 6.790912 0.000000 1.914302 2.794988 2.828361 6.143805 7.038865 3.640942 0.000000 2.767991 1.917280 1.849580 7.022924 7.137175 2.446240 1.550741 0.000000 2.832289 3.305900 3.294621 4.634706 8.276339 4.949444 1.510057 2.632078 0.000000 3.121624 2.807408 2.799268 8.552423 6.134916 1.254047 2.630412 1.575940 4.023599 0.000000 3.577425 3.447451 4.233094 9.191047 4.635467 2.398044 3.162868 2.671343 4.625609 1.504325 0.000000 4.000903 3.582260 4.478709 4.100320 8.357188 5.981986 2.513446 3.582259 1.418380 4.916819 5.242490 0.000000 3.237132 4.259655 3.292890 4.103262 9.533060 5.504543 2.570440 3.405755 1.418023 4.826428 5.680710 2.444441 0.000000 4.178072 4.830563 5.204420 10.435132 4.094858 2.802307 4.317195 3.889202 5.820147 2.476605 1.424332 6.515827 6.777383 0.000000 4.187439 3.343179 4.991747 8.898907 4.099695 3.687166 3.336945 3.193916 4.590346 2.605850 1.422345 4.814382 5.863780 2.449099 0.000000 5.144938 4.658191 5.395092 2.789938 9.655225 7.251473 3.824898 4.820895 2.463037 6.246436 6.646500 1.411552 2.834048 7.924580 6.191256 0.000000 4.565676 5.200816 4.452100 2.791809 10.692169 6.858535 3.858097 4.688233 2.456492 6.172859 6.996824 2.824886 1.409605 8.139211 7.040898 2.461177 0.000000 5.351120 5.345368 5.359245 1.820145 10.727605 7.605329 4.323760 5.248958 2.814564 6.756866 7.387523 2.423059 2.428439 8.620009 7.157660 1.407302 1.409295 0.000000 5.153210 5.826920 6.546915 11.291750 2.789753 4.196439 5.308467 5.095375 6.762091 3.794040 2.465807 7.273112 7.827083 1.406235 2.836050 8.676824 9.145706 9.500331 0.000000 5.167398 4.660425 6.380851 9.887991 2.786658 4.834717 4.547574 4.585739 5.737587 3.879622 2.461309 5.794636 7.052857 2.825771 1.410553 7.125218 8.184865 8.195391 2.462364 0.000000 5.563851 5.735514 7.027407 11.023524 1.815417 5.017845 5.381484 5.354812 6.705373 4.320067 2.820058 6.940591 7.927110 2.422578 2.429983 8.303172 9.145770 9.290593 1.410431 1.408610 0.000000 2.409598 2.939124 3.778686 6.579860 6.127463 3.985849 1.100087 2.151670 2.154477 2.801274 2.776677 2.599458 3.444622 3.950422 2.556971 4.002856 4.595965 4.794444 4.712884 3.623145 4.556645 0.000000 4.299026 3.419159 4.954310 4.955239 7.547166 5.987138 2.708992 3.696180 2.184388 4.813854 4.852490 1.095866 3.441239 6.134826 4.160312 2.165348 3.920708 3.413476 6.736031 4.997901 6.228234 2.349679 0.000000 2.925003 4.608575 2.867716 4.959304 9.708442 5.112177 2.797868 3.391609 2.179250 4.650893 5.661237 3.436813 1.092958 6.616455 6.101280 3.926741 2.167576 3.418850 7.757293 7.326914 8.049843 3.816234 4.348368 0.000000 4.258054 5.299571 5.093139 10.829665 4.963225 2.458174 4.695749 4.124574 6.198157 2.624215 2.171512 7.075256 6.972251 1.093999 3.434628 8.461397 8.371708 9.010466 2.173657 3.919648 3.420660 4.559691 6.835017 6.641048 0.000000 4.343585 2.592467 4.753580 8.098239 4.943904 4.056510 3.035040 2.938169 4.038389 2.877086 2.193809 4.051420 5.375849 3.448882 1.093649 5.372138 6.434428 6.410627 3.928275 2.157534 3.412796 2.253669 3.328362 5.770518 4.348785 0.000000 6.079919 5.239529 6.364214 2.921531 9.928243 8.097921 4.697335 5.665380 3.456473 7.033631 7.291751 2.184407 3.927356 8.585894 6.652626 1.093346 3.449568 2.177569 9.226161 7.455205 8.701921 4.687961 2.502313 5.019984 9.212616 5.765434 0.000000 5.201381 6.079011 4.914579 2.919643 11.657397 7.473701 4.747986 5.469531 3.450236 6.922355 7.853103 3.918266 2.180739 8.937233 8.010424 3.447738 1.093481 2.176979 9.997429 9.180765 10.087154 5.568831 5.014036 2.505661 9.070747 7.445797 4.346567 0.000000 5.862413 6.861215 7.359995 12.265837 2.922563 4.851044 6.251344 6.032488 7.717395 4.655895 3.459266 8.286138 8.716320 2.179291 3.929412 9.686939 10.056105 10.470181 1.093402 3.450265 2.179626 5.706165 7.777002 8.566751 2.517998 5.021506 10.254792 10.867662 0.000000 5.896586 5.046196 7.101135 9.908410 2.915295 5.805548 5.092594 5.264905 6.088946 4.779931 3.454442 5.888386 7.469454 3.919070 2.180485 7.120354 8.480074 8.308842 3.449434 1.093510 2.176366 4.075428 4.957161 7.879694 5.012918 2.487994 7.290544 9.521796 4.347833 0.000000 0.3558081 0.0972379 0.0875474 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= 242 242 242 242 242 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 13530 NPrTT= 65443 LenC2= 10836 LenP2D= 32516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.68D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 242 242 242 243 243 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2950.81758461473 -2950.65375333399 0.163831280739 -2950.98548514784 -0.331731813852 -2951.07933186955 -0.093846721704 -2951.16863556139 -0.089303691841 -2951.17612643118 -0.007490869795 -2951.17768666962 -0.001560238441 -2951.17785384439 -0.000167174770 -2951.17786099184 -0.000007147451 -2951.17786300999 -0.000002018150 -2951.17817494159 -0.000311931600 -2951.17817549363 -0.000000552038 -2951.17817508865 0.000000404983 -2951.17817562993 -0.000000541285 -2951.17817564463 -0.000000014695 -2951.17817564627 -0.000000001645 -2951.17817564643 -0.000000000158 -2951.17817564637 0.000000000059 -2951.17817565 18 2.943061171641e+03 -1.163581025773e+04 3.414074436890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644799. IVT= 237298 IEndB= 237298 NGot= 939524096 MDV= 289611718 LenX= 289611718 LenY= 289539453 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93228810e-01 -8.95323314e-01 -1.07470560e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004691692 0.015760887 0.038527726 -0.004215153 -0.031870969 -0.039110148 0.027834024 0.040709509 -0.008438190 0.043910280 -0.009505107 -0.007767383 -0.035202662 -0.029875961 0.000557285 -0.010940358 0.075820447 0.020573296 -0.000412465 -0.027735888 -0.014479867 -0.014774646 -0.000896483 0.019941703 -0.005075113 -0.006913166 0.001655173 0.004858823 -0.064875734 -0.018317248 0.001691576 0.006003428 0.003241671 -0.005381456 -0.002917709 -0.000329502 0.003148332 0.006648841 0.004337645 0.003035430 0.001844073 0.009176297 -0.002860243 0.003078890 -0.008116904 0.000476436 -0.006171330 -0.003997922 0.000285365 0.007045993 0.003373715 -0.021644423 0.003043360 0.002761560 -0.000891417 -0.002401306 0.006156427 -0.001551690 0.002113127 -0.007222544 0.017478180 0.013863177 0.000866229 0.006104264 0.013010236 -0.004273688 -0.002164818 -0.002072410 0.000062022 -0.000320844 -0.001374633 0.001178374 0.000778560 0.000339926 0.000475883 -0.000368725 0.000124987 -0.000497332 0.001383421 -0.001908284 -0.000882085 0.002070419 0.000857469 0.000388678 -0.001034453 -0.001178365 0.001423210 -0.001524953 -0.000567004 -0.001264082 0.075820447 0.016788098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2951.22068048407 -2951.22071492562 -0.000034441557 -2951.22071365930 0.000001266318 -2951.22071532547 -0.000001666162 -2951.22071548366 -0.000000158194 -2951.22071550291 -0.000000019247 -2951.22071550523 -0.000000002325 -2951.22071550532 -0.000000000091 -2951.22071550533 -0.000000000006 -2951.22071551 9 2.941463768106e+03 -1.149525331664e+04 3.344727895642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644799. IVT= 237298 IEndB= 237298 NGot= 939524096 MDV= 289611718 LenX= 289611718 LenY= 289539453 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -100.731253 -100.726736 -100.722813 -100.715750 -100.715641 -18.793445 -10.060886 -10.035167 -10.013382 -9.998393 -9.985891 -9.958659 -9.952680 -9.951847 -9.949386 -9.947444 -9.946182 -9.942097 -9.938931 -9.937203 -9.936603 -9.209772 -9.205723 -9.201626 -9.194756 -9.194138 -7.035833 -7.031506 -7.028262 -7.021921 -7.021579 -7.020538 -7.020100 -7.017912 -7.017208 -7.013494 -7.012786 -7.006852 -7.006399 -7.006352 -7.005907 -0.994705 -0.857231 -0.838535 -0.827043 -0.796391 -0.792186 -0.773387 -0.765553 -0.720088 -0.715402 -0.711264 -0.706403 -0.671788 -0.622079 -0.594377 -0.585388 -0.579123 -0.551237 -0.530512 -0.491310 -0.488806 -0.465989 -0.456700 -0.449786 -0.444716 -0.434690 -0.429762 -0.420160 -0.416129 -0.407629 -0.401661 -0.396689 -0.390931 -0.374720 -0.367294 -0.360361 -0.359978 -0.349356 -0.346470 -0.337807 -0.315079 -0.309605 -0.303048 -0.300018 -0.290555 -0.288261 -0.283246 -0.281165 -0.279949 -0.272258 -0.267661 -0.255223 -0.250974 -0.243061 -0.234924 -0.135723 -0.098953 -0.079625 -0.076152 -0.066984 -0.060558 -0.048718 -0.034663 -0.026325 -0.009350 0.060817 0.063410 0.071316 0.083003 0.093016 0.112393 0.113150 0.124325 0.131054 0.135093 0.136774 0.139788 0.149177 0.157110 0.164225 0.182127 0.191266 0.199430 0.204363 0.223723 0.232928 0.242396 0.252055 0.260426 0.272156 0.277821 0.279840 0.285658 0.293605 0.305470 0.309874 0.314276 0.316338 0.320695 0.327781 0.331760 0.336563 0.340769 0.352810 0.358202 0.363904 0.366923 0.372739 0.379085 0.381838 0.386947 0.391410 0.396139 0.398127 0.401075 0.411833 0.415207 0.429253 0.440338 0.458342 0.462463 0.468984 0.475058 0.481540 0.496729 0.504757 0.524148 0.540454 0.546801 0.580134 0.582653 0.587464 0.594525 0.604933 0.610582 0.611168 0.623921 0.637638 0.655909 0.658593 0.666148 0.674770 0.682445 0.692389 0.694084 0.714267 0.721854 0.725826 0.735323 0.745919 0.756170 0.766590 0.773608 0.789115 0.798424 0.827500 0.860907 0.869175 0.884062 0.893043 0.905740 0.928048 0.932292 0.943856 0.957251 0.972199 0.991007 1.011033 1.013916 1.030648 1.042793 1.077281 1.095846 1.101467 1.122634 1.154305 1.172546 1.189244 1.200363 1.235915 1.305572 1.335319 1.345237 1.436330 1.444720 1.638820 5.851905 5.855726 5.862361 5.877809 5.883640 5.886452 5.892496 5.895979 5.897435 5.906036 5.910546 5.918097 5.924089 5.941606 5.952111 8.659756 8.728130 8.780897 8.793430 8.812912 22.229804 22.310949 22.444984 22.484704 22.520666 22.533301 22.543792 22.548891 22.591310 22.627495 22.643290 22.666530 22.676099 22.741053 22.752507 41.506789 217.539235 217.615655 217.673288 217.694702 217.714777 137.016918 137.016869 137.016839 137.016882 137.017018 29.116375 15.959799 15.955741 15.957303 15.956448 15.956581 15.953933 15.954862 15.954222 15.954444 15.954372 15.954378 15.954666 15.954658 15.954502 15.954469 21.398614 21.398122 21.398289 21.398097 21.398631 20.479582 20.479033 20.478285 20.497460 20.498065 20.479041 20.479779 20.497426 20.497879 20.497655 20.498504 20.497486 20.497364 20.497706 20.498148 2.617783 1.982440 1.866725 1.911668 2.513022 2.265337 2.528614 3.079368 1.653915 2.170926 1.837511 2.140020 2.282091 1.943640 1.522459 1.515489 1.780012 1.577362 1.435585 1.379592 1.349660 1.734558 1.584954 1.591821 1.684605 1.519343 1.436873 1.607573 1.222134 1.245201 2.018818 1.993587 1.419780 1.605837 1.222603 1.867151 1.819295 1.748953 1.545571 1.452748 1.887905 1.951425 2.149289 2.300948 2.385061 2.376662 2.339297 2.330022 2.369591 2.531711 1.225626 1.271964 1.891457 2.178369 1.971487 2.207428 2.290231 1.814606 1.730829 1.478391 2.376187 1.982918 2.685361 2.657360 2.200091 1.802969 1.523260 1.717607 1.279038 1.447207 1.878671 1.819232 1.314661 1.300311 1.489865 1.400785 1.435891 1.474157 1.623292 1.502260 1.005667 0.990347 1.478915 1.394245 1.614028 1.461845 1.407900 1.488078 1.604175 1.910796 1.701054 1.484195 1.513813 1.794918 1.435770 1.520541 1.638091 1.795121 1.671445 1.742663 1.821953 1.868671 1.778996 1.769376 1.888098 2.040096 1.585425 1.674155 1.955485 2.174003 1.874617 2.039069 1.856008 1.782801 2.106595 1.975776 2.239532 2.020713 1.915834 2.187164 1.907802 2.090378 2.335470 2.339442 2.591000 2.433186 2.431437 2.477404 2.386082 3.072512 3.098224 3.132588 2.486106 2.902186 2.320482 2.864377 2.534249 2.745106 2.753443 2.775571 3.170083 3.083578 2.839386 2.625066 2.830807 2.692675 2.876599 2.698601 2.787450 2.768360 2.852925 2.934801 2.960780 2.813229 2.885816 2.835514 2.794328 2.790973 3.047488 2.869022 2.969358 3.024594 3.000566 3.101109 3.124014 3.094850 3.157962 3.176333 3.242556 3.171208 3.208254 3.476008 3.238264 3.628481 3.511663 2.593343 2.935196 3.446657 3.097456 2.931418 2.826006 2.762438 2.861915 2.994094 2.989820 5.184828 16.518138 16.522753 16.518863 16.549101 16.515936 16.577411 16.517212 16.539263 16.563518 16.570864 16.529560 16.524351 16.554376 16.522195 16.510672 34.783047 34.814230 34.834693 34.859610 34.861333 57.411532 57.405125 57.414743 57.408198 57.403318 57.407382 57.407723 57.396387 57.396465 57.390137 57.386715 57.396563 57.397015 57.382161 57.382807 105.844255 561.754190 561.839248 561.905207 561.922887 561.946391 2.941463768106D+03 PT6949.500S 2018-01-24T23:02:02.000+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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C C H H H H H H H H H 0.051254 0.132602 0.172213 0.000042 0.004057 -0.053595 -0.690682 -0.624776 0.623139 0.137549 0.376086 -0.413853 -0.296986 -0.353784 -0.334703 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-0.65312 0.69245 -0.29009 -1.93101 2.32333 0.46927 0.55444 -0.38054 -0.62964 0.54403 0.75439 -0.25279 0.18993 0.18344 -0.11050 0.03342 -0.66748 -0.13071 -0.43615 0.23001 -0.10374 -0.09933 -0.66986 -0.14564 0.60960 -0.00416 0.82715 0.32657 -0.07807 0.12073 0.62444 -0.18361 0.50298 -0.39132 -0.56921 -0.48507 0.74577 1.12377 -1.92889 -0.50733 -0.21282 -0.26674 0.29699 0.44737 -1.15121 0.51495 -0.73951 0.95917 -0.35917 0.56165 0.15146 -2.89718 -0.87056 1.36405 0.07737 2.49659 1.15438 0.03008 0.00380 -0.00847 -0.00399 -0.01870 -0.10092 -0.03994 -0.01749 0.02928 -0.01163 0.00434 0.04319 -0.06793 -0.02211 0.02247 -0.01327 -0.05978 -0.08950 -0.11732 0.13479 0.11031 -0.02526 0.04187 0.04722 -0.01690 -0.01247 0.15054 -0.00959 -0.03317 0.00188 0.02129 0.00251 -0.01501 -0.00173 0.09099 -0.03311 0.01421 -0.01248 -0.01696 0.01988 0.02946 -0.02491 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74385 1.22399 0.97467 1.01118 1.08922 0.92480 1.80227 1.80286 1.78164 0.22751 0.22741 0.22965 0.91515 0.92365 0.64719 0.95277 0.95754 0.55751 0.74387 1.22396 0.97508 1.01054 1.09312 0.91942 1.80289 1.80237 1.78118 0.22726 0.22725 0.22981 0.92521 0.91909 0.63976 0.95317 0.94026 0.54064 0.74386 1.22397 0.97508 1.01009 1.09708 0.91254 1.79634 1.78852 1.80188 0.22758 0.22859 0.22719 0.84460 0.74074 0.91465 0.79095 0.66179 0.90215 0.74384 1.22402 0.97465 1.01031 1.08937 0.92766 1.78423 1.80154 1.80169 0.22868 0.22758 0.22762 0.68847 0.90605 0.90735 0.60391 0.94401 0.94991 0.74384 1.22401 0.97473 1.01019 1.09110 0.92714 1.79158 1.79292 1.80287 0.22818 0.22808 0.22743 0.78121 0.79817 0.92350 0.74449 0.77072 0.96574 1.13258 0.85907 0.98350 0.86823 1.31294 1.08237 0.95912 0.40473 0.22696 0.31934 1.17451 0.81377 0.71497 0.88953 0.94116 0.90375 0.69261 0.18509 0.19537 0.13836 1.17485 0.81350 0.71417 0.99088 0.87056 0.81627 0.70657 0.15424 0.15447 0.15997 1.17435 0.81397 0.75221 0.35903 0.87507 0.86694 0.85627 -0.27040 -0.07464 0.00591 1.17463 0.81376 0.78933 0.32181 0.87933 0.86972 0.70334 -0.07705 0.04899 0.14911 1.17434 0.81391 0.75309 0.44934 0.87492 0.87212 0.86158 -0.04787 -0.08437 -0.01449 1.17441 0.81401 0.75520 0.56066 0.93052 0.84509 0.83071 0.16280 0.16053 0.18402 1.17440 0.81398 0.75693 0.55119 0.90748 0.85182 0.84621 -0.01625 0.22359 0.21375 1.17442 0.81400 0.75859 0.56119 0.85835 0.89953 0.84195 0.06702 0.17279 0.18928 1.17439 0.81397 0.75467 0.56022 0.89546 0.85849 0.85508 0.18723 0.06841 0.17911 1.17437 0.81409 0.75332 0.51959 0.90040 0.86857 0.85070 -0.05235 0.18235 0.19160 1.17438 0.81408 0.75407 0.52584 0.94146 0.84390 0.83352 0.11035 0.09253 0.11891 1.17452 0.81397 0.75298 0.65250 0.77789 0.88058 0.86871 -0.04259 0.10159 0.13191 1.17438 0.81407 0.75331 0.53767 0.90751 0.86225 0.84953 0.16675 -0.00536 0.14859 1.17437 0.81407 0.75315 0.52678 0.86573 0.90208 0.85189 -0.00198 0.19196 0.14578 1.17454 0.81395 0.75527 0.65016 0.81510 0.82694 0.88182 0.03812 0.03564 0.11901 0.51000 0.15209 0.51507 0.24953 0.51107 0.21806 0.50904 0.20990 0.51184 0.23045 0.51089 0.22890 0.51062 0.22949 0.51005 0.22367 0.51057 0.22684 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C C H H H H H H H H H 0.007130 0.045102 0.112382 -0.040889 -0.025918 -0.148849 -0.649109 -0.555487 0.641293 0.327030 0.347412 -0.417961 -0.323114 -0.337110 -0.347033 -0.202635 -0.209028 -0.112076 -0.208695 -0.223828 -0.110548 0.337910 0.235396 0.270870 0.281060 0.257712 0.260219 0.259891 0.266279 0.262594 0.00000 -3.57322870e-01 -1.07586781e+00 -2.03510413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9082 -2.7346 -0.5173 2.9275 -160.5678 -163.9924 -154.4386 3.4169 0.5075 7.2573 -0.9015 -4.3262 5.2276 3.4169 0.5075 7.2573 -101.7616 -39.3900 -12.7663 6.6157 48.4798 46.6956 -27.9715 -5.7823 -19.6258 4.7619 -11955.1178 -2479.8507 -1215.5254 -132.3137 426.0862 -133.3877 -106.3364 410.6950 -102.6773 -2387.5161 -2067.8312 -589.6578 44.1876 155.4420 -70.6277 0 -2951.2207155 8.773E-9 3.879E-5 -0.670233,-3.2163948,3.8866278,2.5403879,0.3773309,5.3956231 C01 [X(C15H9Cl5O1)] -0.3573229 -1.0758678 -0.2035104 @ 0.000006166 -0.000003049 -0.000102962 0.000024176 -0.000001844 0.000063032 0.000066198 0.000114546 0.000032756 0.000005303 -0.000008968 -0.000005156 0.000002287 0.000000682 0.000014701 0.000007072 -0.000038264 -0.000021108 -0.000033517 0.000056772 0.000124956 -0.000102920 -0.000165486 -0.000153553 0.000018741 -0.000018118 0.000007324 -0.000049439 0.000038268 0.000061450 0.000036724 0.000003879 0.000000201 0.000017686 -0.000001988 0.000007167 -0.000014298 -0.000007399 -0.000018885 0.000017063 0.000020451 -0.000005013 -0.000005128 -0.000014530 0.000016671 -0.000016539 -0.000016498 -0.000003314 0.000014283 -0.000006639 -0.000008679 -0.000008032 0.000012328 0.000014007 -0.000007259 -0.000001906 0.000005621 0.000002630 -0.000028345 -0.000005406 0.000011165 0.000029748 0.000015128 0.000007113 -0.000005689 -0.000027779 -0.000002724 -0.000005190 -0.000000444 0.000006842 0.000011780 -0.000008066 0.000008018 0.000024406 -0.000004725 -0.000004136 0.000006132 -0.000010975 0.000000378 -0.000006781 0.000006680 -0.000004846 0.000001189 -0.000004334 0.000002464 0.000007130 0.000002277 -0.000005473 0.000003383 0.000008425 373.4248999999998 AuxInfo=1/0/N:12,13,14,15,16,17,19,20,9,11,18,21,7,10,8,4,5,1,2,3,6/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1/rA:30ClClClClClO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s2s3s7;s7;s6s8;s10;s9;s9;s11;s11;s12;s13;s4s16s17;s14;s15;s5s19s20;s7;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000244217 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H9Cl5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.4248999999998 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,19,20,9,11,18,21,7,10,8,4,5,1,2,3,6/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1/rA:30ClClClClClO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s2s3s7;s7;s6s8;s10;s9;s9;s11;s11;s12;s13;s4s16s17;s14;s15;s5s19s20;s7;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22275.inp" -scrdir="/scratch/" chk=000244217-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 000244217 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 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 (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| 0.000161 0.000060 0.059616 0.025073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.798364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2257.8409102440 268 600 268 96 96 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 30 30 30 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 0 373.4248999999998 AuxInfo=1/0/N:12,13,14,15,16,17,19,20,9,11,18,21,7,10,8,4,5,1,2,3,6/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1/rA:30ClClClClClO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s2s3s7;s7;s6s8;s10;s9;s9;s11;s11;s12;s13;s4s16s17;s14;s15;s5s19s20;s7;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.509892 0.000000 3.459364 3.022562 0.000000 7.098749 6.958850 6.978185 0.000000 7.143647 7.404062 8.834348 12.396697 0.000000 3.744825 3.668103 2.876982 9.371755 6.790913 0.000000 1.914302 2.794988 2.828361 6.143805 7.038866 3.640942 0.000000 2.767991 1.917280 1.849581 7.022924 7.137175 2.446239 1.550740 0.000000 2.832289 3.305901 3.294622 4.634705 8.276339 4.949444 1.510058 2.632079 0.000000 3.121624 2.807407 2.799269 8.552423 6.134917 1.254047 2.630413 1.575940 4.023600 0.000000 3.577425 3.447451 4.233094 9.191047 4.635467 2.398044 3.162868 2.671343 4.625610 1.504325 0.000000 4.000903 3.582260 4.478709 4.100319 8.357189 5.981986 2.513445 3.582259 1.418379 4.916819 5.242491 0.000000 3.237132 4.259656 3.292890 4.103262 9.533060 5.504542 2.570440 3.405755 1.418023 4.826428 5.680710 2.444441 0.000000 4.178073 4.830563 5.204421 10.435133 4.094858 2.802308 4.317196 3.889202 5.820148 2.476605 1.424332 6.515828 6.777383 0.000000 4.187439 3.343179 4.991747 8.898907 4.099695 3.687166 3.336945 3.193915 4.590347 2.605850 1.422345 4.814383 5.863780 2.449099 0.000000 5.144938 4.658192 5.395093 2.789938 9.655226 7.251474 3.824899 4.820895 2.463036 6.246437 6.646500 1.411552 2.834049 7.924581 6.191257 0.000000 4.565675 5.200817 4.452099 2.791810 10.692169 6.858534 3.858097 4.688234 2.456491 6.172859 6.996824 2.824886 1.409605 8.139211 7.040898 2.461177 0.000000 5.351119 5.345368 5.359245 1.820145 10.727605 7.605329 4.323760 5.248958 2.814563 6.756866 7.387522 2.423059 2.428439 8.620009 7.157660 1.407301 1.409296 0.000000 5.153211 5.826920 6.546915 11.291750 2.789753 4.196440 5.308467 5.095375 6.762092 3.794040 2.465807 7.273112 7.827083 1.406235 2.836050 8.676825 9.145706 9.500331 0.000000 5.167397 4.660424 6.380851 9.887991 2.786659 4.834717 4.547573 4.585738 5.737587 3.879622 2.461309 5.794636 7.052857 2.825771 1.410553 7.125218 8.184865 8.195390 2.462364 0.000000 5.563852 5.735514 7.027408 11.023524 1.815417 5.017845 5.381485 5.354811 6.705374 4.320067 2.820058 6.940592 7.927110 2.422578 2.429984 8.303173 9.145770 9.290593 1.410430 1.408611 0.000000 2.409597 2.939124 3.778686 6.579860 6.127464 3.985848 1.100087 2.151669 2.154477 2.801274 2.776677 2.599458 3.444622 3.950423 2.556971 4.002857 4.595965 4.794444 4.712884 3.623145 4.556645 0.000000 4.299025 3.419159 4.954310 4.955239 7.547165 5.987137 2.708992 3.696179 2.184387 4.813854 4.852490 1.095866 3.441239 6.134826 4.160312 2.165349 3.920708 3.413476 6.736031 4.997901 6.228234 2.349679 0.000000 2.925002 4.608576 2.867716 4.959304 9.708442 5.112176 2.797867 3.391610 2.179251 4.650893 5.661237 3.436813 1.092958 6.616455 6.101280 3.926742 2.167576 3.418850 7.757293 7.326913 8.049843 3.816234 4.348368 0.000000 4.258054 5.299571 5.093140 10.829665 4.963225 2.458175 4.695749 4.124573 6.198158 2.624215 2.171512 7.075257 6.972251 1.093999 3.434627 8.461398 8.371708 9.010466 2.173657 3.919647 3.420660 4.559691 6.835017 6.641048 0.000000 4.343585 2.592466 4.753581 8.098238 4.943904 4.056510 3.035041 2.938169 4.038389 2.877086 2.193810 4.051420 5.375849 3.448883 1.093650 5.372138 6.434428 6.410626 3.928275 2.157534 3.412796 2.253669 3.328362 5.770519 4.348785 0.000000 6.079918 5.239529 6.364214 2.921531 9.928243 8.097921 4.697334 5.665379 3.456472 7.033631 7.291750 2.184407 3.927356 8.585894 6.652626 1.093345 3.449568 2.177569 9.226160 7.455205 8.701921 4.687961 2.502313 5.019985 9.212615 5.765434 0.000000 5.201381 6.079012 4.914579 2.919642 11.657398 7.473701 4.747986 5.469531 3.450236 6.922356 7.853103 3.918266 2.180740 8.937234 8.010424 3.447738 1.093481 2.176979 9.997430 9.180765 10.087155 5.568831 5.014037 2.505662 9.070748 7.445797 4.346567 0.000000 5.862414 6.861215 7.359996 12.265838 2.922564 4.851044 6.251345 6.032488 7.717396 4.655895 3.459266 8.286139 8.716320 2.179291 3.929412 9.686940 10.056105 10.470181 1.093403 3.450266 2.179626 5.706165 7.777002 8.566751 2.517998 5.021507 10.254792 10.867663 0.000000 5.896586 5.046196 7.101135 9.908410 2.915295 5.805549 5.092594 5.264904 6.088946 4.779931 3.454443 5.888386 7.469454 3.919070 2.180485 7.120355 8.480075 8.308842 3.449434 1.093510 2.176366 4.075428 4.957161 7.879694 5.012918 2.487994 7.290544 9.521797 4.347833 0.000000 C15H9Cl5O 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 0 373.4248999999998 AuxInfo=1/0/N:12,13,14,15,16,17,19,20,9,11,18,21,7,10,8,4,5,1,2,3,6/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1/rA:30ClClClClClO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s2s3s7;s7;s6s8;s10;s9;s9;s11;s11;s12;s13;s4s16s17;s14;s15;s5s19s20;s7;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3558081 0.0972379 0.0875474 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= 13530 NPrTT= 65443 LenC2= 10836 LenP2D= 32516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.68D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 243 243 243 243 243 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2950.87998004486 -2950.28096867813 0.599011366732 -2950.86749752660 -0.586528848477 -2951.18210238022 -0.314604853619 -2951.20554340475 -0.023441024526 -2951.21926886301 -0.013725458264 -2951.22023280514 -0.000963942129 -2951.22055776223 -0.000324957088 -2951.22057673343 -0.000018971199 -2951.22073774013 -0.000161006700 -2951.22073539653 0.000002343596 -2951.22073860785 -0.000003211315 -2951.22073856374 0.000000044103 -2951.22073877986 -0.000000216120 -2951.22073878767 -0.000000007802 -2951.22073878819 -0.000000000525 -2951.22073878829 -0.000000000097 -2951.22073878835 -0.000000000063 -2951.22073879 18 2.941463756360e+03 -1.149525332221e+04 3.344727916815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645231. IVT= 237730 IEndB= 237730 NGot= 939524096 MDV= 289611286 LenX= 289611286 LenY= 289539021 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= 36046 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659416846. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.78D-14 1.08D-09 XBig12= 5.81D+02 9.93D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.78D-14 1.08D-09 XBig12= 1.65D+02 2.24D+00. 90 vectors produced by pass 2 Test12= 1.78D-14 1.08D-09 XBig12= 9.42D-01 1.27D-01. 90 vectors produced by pass 3 Test12= 1.78D-14 1.08D-09 XBig12= 1.30D-03 3.70D-03. 86 vectors produced by pass 4 Test12= 1.78D-14 1.08D-09 XBig12= 5.37D-07 5.61D-05. 22 vectors produced by pass 5 Test12= 1.78D-14 1.08D-09 XBig12= 8.31D-11 6.53D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.08D-09 XBig12= 2.06D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 471 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.099 -16.752 207.485 -20.790 -29.569 141.981 504.122 -46.124 462.878 -54.698 -105.576 288.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2769.900S 2018-01-24T23:13:51.000+01:00 -100.73123 -100.72674 -100.72281 -100.71574 -100.71565 -18.79345 -10.06088 -10.03516 -10.01338 -9.99840 -9.98589 -9.95867 -9.95268 -9.95186 -9.94940 -9.94745 -9.94619 -9.94209 -9.93892 -9.93720 -9.93660 -9.20975 -9.20572 -9.20163 -9.19475 -9.19415 -7.03581 -7.03151 -7.02826 -7.02190 -7.02156 -7.02053 -7.02011 -7.01791 -7.01721 -7.01350 -7.01279 -7.00685 -7.00641 -7.00635 -7.00592 -0.99470 -0.85723 -0.83855 -0.82704 -0.79639 -0.79219 -0.77339 -0.76555 -0.72009 -0.71540 -0.71126 -0.70640 -0.67179 -0.62208 -0.59438 -0.58539 -0.57912 -0.55124 -0.53052 -0.49132 -0.48881 -0.46599 -0.45670 -0.44979 -0.44471 -0.43469 -0.42976 -0.42016 -0.41613 -0.40762 -0.40166 -0.39669 -0.39094 -0.37472 -0.36729 -0.36036 -0.35998 -0.34936 -0.34647 -0.33781 -0.31508 -0.30960 -0.30304 -0.30001 -0.29055 -0.28827 -0.28325 -0.28117 -0.27995 -0.27226 -0.26766 -0.25522 -0.25098 -0.24306 -0.23492 -0.13572 -0.09895 -0.07963 -0.07615 -0.06699 -0.06055 -0.04872 -0.03467 -0.02632 -0.00935 0.06082 0.06340 0.07131 0.08300 0.09301 0.11240 0.11315 0.12432 0.13106 0.13509 0.13677 0.13978 0.14917 0.15711 0.16422 0.18214 0.19129 0.19941 0.20435 0.22375 0.23289 0.24241 0.25206 0.26046 0.27215 0.27782 0.27981 0.28564 0.29356 0.30548 0.30989 0.31427 0.31632 0.32069 0.32777 0.33175 0.33656 0.34076 0.35280 0.35819 0.36391 0.36692 0.37271 0.37909 0.38181 0.38697 0.39135 0.39613 0.39812 0.40106 0.41182 0.41520 0.42927 0.44031 0.45837 0.46243 0.46896 0.47504 0.48155 0.49672 0.50475 0.52416 0.54044 0.54679 0.58014 0.58265 0.58746 0.59454 0.60494 0.61060 0.61117 0.62392 0.63763 0.65590 0.65861 0.66612 0.67475 0.68244 0.69239 0.69408 0.71425 0.72185 0.72583 0.73529 0.74592 0.75617 0.76661 0.77360 0.78912 0.79844 0.82751 0.86089 0.86919 0.88406 0.89305 0.90574 0.92806 0.93229 0.94384 0.95725 0.97221 0.99102 1.01101 1.01393 1.03065 1.04280 1.07729 1.09584 1.10147 1.12263 1.15432 1.17255 1.18925 1.20041 1.23593 1.30557 1.33530 1.34523 1.43633 1.44473 1.63881 5.85188 5.85572 5.86236 5.87782 5.88358 5.88645 5.89247 5.89598 5.89745 5.90605 5.91056 5.91811 5.92410 5.94159 5.95209 8.65976 8.72813 8.78090 8.79343 8.81291 22.22980 22.31095 22.44498 22.48471 22.52067 22.53329 22.54380 22.54889 22.59132 22.62749 22.64329 22.66652 22.67611 22.74104 22.75251 41.50679 217.53924 217.61566 217.67330 217.69471 217.71478 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C C H H H H H H H H H 0.007143 0.044963 0.112520 -0.040899 -0.025958 -0.148831 -0.649267 -0.555349 0.641372 0.326915 0.347602 -0.417974 -0.323171 -0.337175 -0.347156 -0.202585 -0.209093 -0.112069 -0.208655 -0.223837 -0.110517 0.337921 0.235419 0.270890 0.281099 0.257697 0.260194 0.259926 0.266271 0.262604 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 Cl Cl Cl Cl O C C C C C C C C C C C C C C C 0.007143 0.044963 0.112520 -0.040899 -0.025958 -0.148831 -0.311347 -0.555349 0.641372 0.326915 0.347602 -0.182556 -0.052281 -0.056076 -0.089458 0.057609 0.050833 -0.112069 0.057616 0.038768 -0.110517 0.00000 3.83422837e-01 -1.08590699e+00 -2.70539981e-03 3.12098697e+02 -1.67515334e+01 2.07484684e+02 -2.07902345e+01 -2.95685511e+01 1.41980503e+02 -7.6110 -2.2487 -0.0015 -0.0010 0.0006 4.4560 19.6128 25.0109 41.8377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5099 24.9629 41.8262 54.0825 62.5792 77.6966 104.3426 126.7940 131.0563 145.8745 159.9982 171.8729 199.2806 222.4449 247.1667 255.2546 289.5854 302.3757 313.4135 331.1247 344.4698 398.7119 407.7418 410.6266 433.5823 470.5082 491.6214 536.5308 582.1773 607.5264 624.9720 625.2898 662.5642 679.6040 688.5758 719.2854 729.6591 767.8084 779.3806 818.9919 828.1211 834.8758 845.0007 857.8103 947.8302 965.6879 968.6088 983.8524 989.8981 1000.5004 1007.9924 1041.3613 1075.9437 1077.6601 1112.8656 1119.9735 1185.3143 1190.1798 1194.1783 1218.3446 1223.8609 1284.8300 1299.5775 1308.8909 1365.3674 1383.8839 1398.0204 1400.8568 1471.5063 1477.4073 1564.2423 1584.2419 1586.0647 1598.6606 1605.3321 3088.0543 3136.4453 3154.6225 3162.3012 3164.0210 3174.6442 3175.2005 3181.2211 3183.5604 9.9173 9.1531 10.2188 5.3554 5.9288 14.6297 10.4111 15.0665 16.3996 11.3390 14.3280 11.7678 18.7850 13.5847 14.8430 8.8407 8.1221 7.4988 8.9989 10.4371 7.4136 7.0954 2.9124 3.2162 10.2057 4.2693 3.6532 6.2032 6.5212 6.4827 7.1829 6.4582 6.9972 6.7853 6.3533 4.4818 4.0440 4.3976 5.2758 1.9723 1.4338 1.2935 1.7794 2.3273 1.4008 1.3774 1.3882 1.4042 5.4792 4.2072 3.8987 7.7795 2.7105 2.7593 1.3775 1.3599 1.1879 1.1244 1.1757 3.6781 2.0769 1.5067 1.2552 1.4480 4.8683 5.4163 2.7203 3.8880 2.2798 2.4213 8.1296 7.2741 7.2068 6.2955 8.9632 1.0847 1.0900 1.0888 1.0888 1.0889 1.0957 1.0964 1.0978 1.0973 0.0022 0.0034 0.0105 0.0092 0.0137 0.0520 0.0668 0.1427 0.1660 0.1422 0.2161 0.2048 0.4395 0.3960 0.5343 0.3394 0.4013 0.4040 0.5208 0.6742 0.5183 0.6646 0.2853 0.3195 1.1304 0.5569 0.5202 1.0521 1.3022 1.4097 1.6530 1.4877 1.8098 1.8464 1.7748 1.3662 1.2685 1.5275 1.8881 0.7795 0.5793 0.5312 0.7486 1.0090 0.7415 0.7568 0.7674 0.8008 3.1633 2.4813 2.3339 4.9706 1.8488 1.8881 1.0051 1.0050 0.9833 0.9384 0.9878 3.2168 1.8329 1.4654 1.2490 1.4616 5.3472 6.1116 3.1325 4.4954 2.9085 3.1138 11.7201 10.7565 10.6815 9.4796 13.6096 6.0945 6.3177 6.3843 6.4153 6.4225 6.5061 6.5125 6.5455 6.5523 0.0570 0.0523 0.3138 0.4146 0.2410 0.8113 2.1946 1.3297 0.8839 2.8737 2.3024 1.9747 1.0659 2.3591 0.6553 1.7929 1.1453 0.0395 0.4652 1.2287 1.5087 8.0071 0.8160 2.9198 42.9115 19.7439 2.7000 14.9523 90.5017 30.8408 5.8630 14.6572 18.1270 15.9261 18.6263 15.5876 24.4090 21.0945 66.9409 32.3319 13.1818 10.4197 20.6384 75.6647 1.9445 6.3016 0.3084 2.1218 63.5555 28.3504 18.5879 12.6839 64.7007 67.1696 12.6879 7.5251 5.5978 9.3293 36.7193 185.6184 8.6082 9.5502 1.5372 2.6023 3.0913 0.2351 16.0231 16.2434 29.7214 55.2950 55.4497 5.3261 156.8033 67.8121 36.7845 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