Gaussian 09 GINC-KIMIK2079 CBGUSER 000292414 EM64L-G09RevD.01 10-Apr-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 243.62689999999986 0 1 AuxInfo=1/0/N:10,11,8,9,16,17,14,15,6,7,12,5,18,13,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClNN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s14;s15;s1s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32338.inp" -scrdir="/scratch/" chk=000292414.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292414 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 35 14 14 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 4 10 11 12 13 6 7 8 9 12 8 19 9 20 21 22 23 24 25 26 27 28 29 14 15 16 30 17 31 18 32 18 33 1.727 1.4176 1.4878 1.4877 1.2985 1.4264 1.4189 1.4168 1.4075 1.4073 1.471 1.3885 1.0873 1.3896 1.0875 1.091 1.0949 1.1048 1.1026 1.1016 1.1026 1.1051 1.1015 1.1051 1.409 1.411 1.3961 1.0884 1.3934 1.0904 1.396 1.09 1.3986 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 12 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 23 23 24 2 2 2 26 26 27 3 3 5 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 13 6 7 7 9 12 12 8 19 19 9 20 20 6 21 21 7 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 29 29 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 117.3325 117.3273 112.005 122.0381 120.4832 120.7319 118.5034 118.7092 119.3671 121.9237 120.3963 120.326 119.2717 120.4625 120.4871 119.0455 120.9925 119.8416 119.1656 120.9322 119.2159 119.8516 109.7106 109.5213 113.5334 106.7892 108.541 108.5169 109.5588 109.6469 113.5649 106.7776 108.547 108.5151 120.3877 124.8142 114.7947 121.9853 117.4711 120.3375 119.8386 120.1916 119.9595 119.7945 119.6463 120.5579 118.9226 120.5113 120.5661 118.9843 120.5651 120.4503 118.9756 118.9048 122.1195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 12 12 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 19 19 4 4 20 20 3 3 15 15 3 3 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 7 6 7 23 24 25 23 24 25 26 27 28 26 27 28 5 29 14 15 8 19 8 19 9 20 9 20 6 21 6 21 7 22 7 22 3 29 3 29 5 21 5 21 5 22 5 22 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 16 25.0095 -161.1757 162.8979 -23.2873 -54.9969 -171.9049 66.6336 164.9852 48.0772 -73.3843 172.1712 55.2924 -66.2799 -47.8086 -164.6874 73.7403 -178.6733 2.0376 57.3497 -127.8548 173.2405 -5.8598 -0.7101 -179.8104 -173.3013 5.8902 0.6337 179.8252 -0.2415 179.9896 179.8101 0.0412 0.1636 179.975 -179.8894 -0.078 -174.4589 4.8982 5.5945 -175.0484 0.5239 -179.7057 179.6336 -0.596 -0.3696 179.8201 -179.5727 0.617 174.671 -4.1618 0.0217 -178.811 -175.3052 4.273 -0.4197 179.1584 0.4399 -179.5864 179.2754 -0.7509 0.3432 -179.8679 -179.2311 0.5578 179.5796 -0.5243 -0.3941 179.5021 -179.9742 0.1296 0.2367 -179.6595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8219 LenP2D= 26444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.52D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00545 0.00770 0.01084 0.01156 0.01485 0.01698 0.01764 0.01829 0.01889 0.01978 0.02010 0.02019 0.02050 0.02066 0.02070 0.02091 0.02112 0.02128 0.02132 0.02136 0.02140 0.02143 0.02149 0.02958 0.04437 0.06965 0.06994 0.07158 0.07263 0.14711 0.15865 0.15940 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16007 0.16022 0.16042 0.16100 0.16159 0.16326 0.20739 0.21840 0.22005 0.22222 0.22908 0.23004 0.24107 0.24686 0.24959 0.24994 0.25005 0.25358 0.27005 0.28234 0.32944 0.33005 0.33171 0.33276 0.33398 0.33408 0.33514 0.33595 0.34255 0.34285 0.34714 0.34772 0.34794 0.34845 0.34957 0.35024 0.35438 0.36082 0.38433 0.40383 0.41065 0.41489 0.42059 0.42626 0.43619 0.44571 0.45233 0.45639 0.46110 0.46324 0.46562 0.47364 0.51619 0.67980 RFO step: Lambda=-1.03337048D-06. 1 2 3 0.00117886 0.00000101 0.00000000 0.00000922 0.00000919 0.00000919 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 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 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 3.45190 2.63547 2.77684 2.77792 2.48781 2.67651 2.71036 2.71713 2.68949 2.69419 2.76081 2.65080 2.06605 2.64366 2.06657 2.07489 2.06948 2.09505 2.08065 2.09530 2.08078 2.09464 2.09486 2.10255 2.69748 2.69114 2.66631 2.07093 2.66212 2.06781 2.66144 2.06783 2.66503 2.06721 2.09644 2.09838 2.08835 2.11755 2.11582 2.11320 2.05416 2.05562 2.09873 2.12884 2.10470 2.10116 2.07732 2.11093 2.09685 2.07541 2.12335 2.08098 2.07885 2.11761 2.05857 2.10701 1.95024 1.91011 1.94961 1.88324 1.88479 1.88345 1.90928 1.95044 1.95021 1.88339 1.88284 1.88524 2.14325 2.12364 2.01591 2.16035 2.05293 2.06855 2.10838 2.09319 2.08097 2.11313 2.06419 2.10583 2.07732 2.10616 2.09966 2.07492 2.10699 2.10125 2.07990 2.07968 2.12346 0.00225 -3.13850 3.13827 -0.00248 -1.06080 3.13757 1.05289 2.08633 0.00152 -2.08317 -3.13878 1.05981 -1.05502 -0.00273 -2.08733 2.08103 -3.06568 0.10724 0.62896 -2.56949 -3.14130 -0.00117 -0.00052 3.13961 3.14139 -0.00025 0.00061 -3.14103 0.00094 -3.13914 -3.14024 0.00286 -0.00085 3.13951 3.14033 -0.00250 -3.10904 0.00301 0.03298 -3.13815 -0.00026 3.13982 -3.14041 -0.00033 0.00008 -3.14025 -3.14147 0.00139 3.10855 0.00594 0.02429 -3.07831 -3.12576 0.02424 -0.03795 3.11205 0.00365 -3.12736 3.10653 -0.02448 0.02317 -3.12718 -3.12703 0.00580 3.14079 -0.01926 -0.01134 3.11179 3.12913 0.00600 -0.00373 -3.12686 0.00032 -0.00012 0.00002 0.00003 0.00007 -0.00028 -0.00004 0.00005 -0.00003 0.00004 -0.00018 -0.00010 0.00000 -0.00013 -0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00004 0.00009 -0.00005 -0.00009 -0.00001 0.00001 0.00000 -0.00009 -0.00005 -0.00017 -0.00004 -0.00006 0.00013 -0.00007 -0.00006 -0.00006 0.00011 -0.00005 -0.00003 0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00006 0.00002 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00009 0.00000 0.00010 -0.00008 0.00007 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00007 -0.00005 -0.00010 0.00002 0.00008 -0.00008 0.00003 0.00005 -0.00006 -0.00013 0.00019 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00005 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00031 -0.00018 0.00007 0.00009 0.00010 -0.00004 -0.00006 -0.00001 -0.00001 0.00004 -0.00011 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 0.00000 0.00005 0.00001 -0.00012 0.00004 0.00002 0.00011 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00004 0.00000 -0.00007 0.00017 -0.00031 -0.00002 -0.00009 0.00011 -0.00002 -0.00004 0.00004 0.00000 0.00003 0.00007 -0.00009 0.00000 0.00010 -0.00011 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00010 0.00000 0.00017 -0.00009 -0.00001 0.00002 -0.00001 -0.00005 0.00014 -0.00009 -0.00002 0.00002 0.00011 -0.00018 0.00010 -0.00010 0.00016 -0.00006 0.00007 -0.00008 0.00001 0.00000 0.00009 -0.00009 -0.00009 0.00003 0.00006 0.00001 0.00000 -0.00001 0.00002 -0.00008 0.00006 0.00056 0.00100 -0.00156 -0.00112 0.00088 0.00106 0.00092 0.00296 0.00314 0.00300 -0.00113 -0.00098 -0.00107 -0.00322 -0.00308 -0.00316 0.00112 -0.00012 0.00015 0.00028 0.00029 0.00026 -0.00013 -0.00017 -0.00026 -0.00030 0.00016 0.00012 -0.00008 0.00000 -0.00017 -0.00009 0.00011 -0.00005 0.00020 0.00004 -0.00088 0.00029 -0.00097 0.00020 0.00009 0.00001 0.00013 0.00005 -0.00016 0.00001 -0.00012 0.00005 0.00015 0.00039 0.00001 0.00025 -0.00013 -0.00011 -0.00001 0.00001 0.00002 0.00011 -0.00022 -0.00013 -0.00002 0.00008 -0.00004 0.00005 -0.00002 -0.00006 -0.00011 -0.00014 0.00002 0.00005 -0.00008 -0.00004 0.00095 -0.00012 0.00003 -0.00003 0.00008 -0.00067 0.00005 0.00013 -0.00004 0.00010 -0.00044 -0.00014 -0.00004 -0.00021 -0.00002 -0.00002 0.00004 0.00016 0.00000 -0.00011 -0.00004 0.00008 -0.00009 -0.00010 0.00020 -0.00008 -0.00013 -0.00001 0.00008 0.00002 -0.00013 -0.00012 -0.00030 -0.00009 0.00007 0.00024 -0.00030 -0.00028 0.00011 0.00016 -0.00028 -0.00014 0.00014 0.00001 0.00017 0.00000 -0.00017 0.00014 0.00001 -0.00015 0.00005 0.00004 -0.00009 0.00006 0.00002 -0.00009 -0.00021 0.00009 0.00001 0.00015 -0.00002 0.00000 0.00002 -0.00011 0.00000 -0.00013 0.00023 0.00000 -0.00036 -0.00015 0.00054 -0.00051 0.00042 0.00008 0.00004 -0.00037 0.00032 -0.00005 0.00043 -0.00038 -0.00039 0.00002 0.00038 -0.00029 0.00011 0.00018 -0.00016 -0.00045 0.00061 -0.00043 -0.00183 0.00302 0.00162 0.00150 0.00139 0.00133 -0.00193 -0.00204 -0.00210 0.00080 0.00102 0.00110 0.00423 0.00445 0.00453 -0.00061 -0.00169 0.00150 0.00129 -0.00035 0.00002 0.00101 0.00137 0.00028 0.00031 -0.00107 -0.00104 -0.00054 -0.00050 -0.00051 -0.00048 0.00047 0.00064 0.00045 0.00061 -0.00047 0.00054 -0.00044 0.00056 -0.00021 -0.00025 -0.00057 -0.00061 0.00035 0.00017 0.00032 0.00014 -0.00019 -0.00002 0.00002 0.00019 0.00022 0.00010 -0.00001 -0.00012 0.00006 -0.00026 -0.00013 -0.00045 -0.00008 -0.00018 0.00005 -0.00006 -0.00036 -0.00015 -0.00004 0.00017 0.00037 0.00016 0.00048 0.00027 0.00126 -0.00030 0.00009 0.00006 0.00018 -0.00071 -0.00001 0.00012 -0.00004 0.00014 -0.00055 -0.00014 -0.00002 -0.00022 -0.00003 -0.00004 0.00003 0.00005 0.00000 -0.00006 -0.00003 -0.00005 -0.00005 -0.00007 0.00031 -0.00012 -0.00013 -0.00002 0.00007 0.00001 -0.00018 -0.00013 -0.00034 -0.00009 0.00007 0.00047 -0.00054 -0.00030 0.00002 0.00027 -0.00029 -0.00019 0.00018 0.00001 0.00020 0.00006 -0.00026 0.00014 0.00012 -0.00026 0.00006 0.00005 -0.00010 0.00008 0.00002 -0.00010 -0.00031 0.00009 0.00018 0.00006 -0.00004 0.00002 0.00002 -0.00017 0.00014 -0.00022 0.00021 0.00002 -0.00025 -0.00033 0.00064 -0.00061 0.00058 0.00002 0.00010 -0.00045 0.00033 -0.00005 0.00052 -0.00047 -0.00048 0.00004 0.00043 -0.00028 0.00011 0.00017 -0.00014 -0.00053 0.00067 0.00013 -0.00084 0.00147 0.00050 0.00238 0.00244 0.00224 0.00104 0.00110 0.00090 -0.00033 0.00004 0.00003 0.00101 0.00137 0.00137 0.00051 -0.00181 0.00165 0.00156 -0.00006 0.00027 0.00088 0.00120 0.00002 0.00001 -0.00091 -0.00092 -0.00062 -0.00050 -0.00068 -0.00056 0.00058 0.00059 0.00065 0.00065 -0.00134 0.00083 -0.00141 0.00076 -0.00012 -0.00024 -0.00044 -0.00056 0.00019 0.00018 0.00020 0.00019 -0.00004 0.00037 0.00003 0.00044 0.00009 0.00000 -0.00002 -0.00011 0.00008 -0.00015 -0.00035 -0.00058 -0.00009 -0.00010 0.00000 -0.00001 -0.00038 -0.00020 -0.00015 0.00002 0.00039 0.00021 0.00040 0.00022 3.45316 2.63517 2.77693 2.77798 2.48799 2.67581 2.71035 2.71725 2.68945 2.69433 2.76026 2.65067 2.06603 2.64344 2.06654 2.07486 2.06951 2.09510 2.08066 2.09523 2.08075 2.09459 2.09481 2.10247 2.69779 2.69102 2.66618 2.07091 2.66218 2.06783 2.66126 2.06771 2.66470 2.06712 2.09651 2.09885 2.08781 2.11725 2.11584 2.11347 2.05387 2.05543 2.09891 2.12885 2.10490 2.10122 2.07706 2.11107 2.09696 2.07515 2.12341 2.08103 2.07875 2.11768 2.05859 2.10691 1.94993 1.91020 1.94979 1.88330 1.88476 1.88347 1.90930 1.95028 1.95035 1.88317 1.88305 1.88526 2.14300 2.12331 2.01654 2.15973 2.05352 2.06857 2.10849 2.09274 2.08129 2.11308 2.06471 2.10537 2.07684 2.10621 2.10009 2.07464 2.10710 2.10142 2.07976 2.07915 2.12414 0.00237 -3.13934 3.13973 -0.00198 -1.05842 3.14001 1.05513 2.08738 0.00262 -2.08226 -3.13911 1.05985 -1.05499 -0.00172 -2.08596 2.08240 -3.06517 0.10543 0.63061 -2.56793 -3.14135 -0.00089 0.00035 3.14081 3.14141 -0.00024 -0.00030 3.14124 0.00032 -3.13964 -3.14093 0.00230 -0.00027 3.14010 3.14098 -0.00185 -3.11039 0.00384 0.03156 -3.13739 -0.00038 3.13958 -3.14085 -0.00089 0.00026 -3.14006 -3.14127 0.00158 3.10850 0.00631 0.02432 -3.07787 -3.12567 0.02424 -0.03797 3.11193 0.00373 -3.12751 3.10618 -0.02506 0.02308 -3.12729 -3.12703 0.00579 3.14041 -0.01947 -0.01149 3.11181 3.12952 0.00621 -0.00333 -3.12664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000058 0.004792 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.175142e-06 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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 4 10 11 12 13 6 7 8 9 12 8 19 9 20 21 22 23 24 25 26 27 28 29 14 15 16 30 17 31 18 32 18 33 1.8267 1.3946 1.4694 1.47 1.3165 1.4164 1.4343 1.4378 1.4232 1.4257 1.461 1.4027 1.0933 1.399 1.0936 1.098 1.0951 1.1087 1.101 1.1088 1.1011 1.1084 1.1086 1.1126 1.4274 1.4241 1.411 1.0959 1.4087 1.0942 1.4084 1.0943 1.4103 1.0939 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 4 4 10 12 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 23 23 24 2 2 2 26 26 27 3 3 5 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 13 6 7 7 9 12 12 8 19 19 9 20 20 6 21 21 7 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 29 29 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 120.1173 120.2284 119.6536 121.3268 121.2275 121.0775 117.695 117.7782 120.2481 121.9737 120.5905 120.3875 119.0219 120.9473 120.1404 118.9122 121.6592 119.2314 119.1093 121.3299 117.9474 120.7227 111.7407 109.4415 111.7042 107.9014 107.9907 107.9138 109.3939 111.7522 111.7387 107.9105 107.8789 108.0164 122.7992 121.6756 115.5029 123.7787 117.6245 118.5192 120.8015 119.9309 119.2305 121.0735 118.2694 120.6554 119.0215 120.6743 120.3015 118.884 120.7214 120.3927 119.1693 119.1569 121.6655 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 12 12 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 19 19 4 4 20 20 3 3 15 15 3 3 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 6 7 23 24 25 23 24 25 26 27 28 26 27 28 5 29 14 15 8 19 8 19 9 20 9 20 6 21 6 21 7 22 7 22 3 29 3 29 5 21 5 21 5 22 5 22 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 0.1288 -179.8228 179.8095 -0.142 -60.7792 179.7696 60.3259 119.5382 0.087 -119.3567 -179.8389 60.7226 -60.4482 -0.1566 -119.5951 119.234 -175.6506 6.1444 36.0369 -147.2212 -179.983 -0.0668 -0.0299 179.8863 179.9883 -0.0143 0.0351 180.0325 0.0538 -179.8595 -179.9227 0.164 -0.0485 179.8806 179.9276 -0.1433 -178.1351 0.1725 1.8895 -179.803 -0.0149 179.8986 -179.9322 -0.0187 0.0044 -179.9228 -179.993 0.0798 178.1066 0.3404 1.3919 -176.3743 -179.0927 1.389 -2.1746 178.3071 0.2093 -179.1844 177.991 -1.4027 1.3275 -179.1744 -179.1656 0.3324 179.9542 -1.1037 -0.6497 178.2924 179.286 0.3438 -0.2137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.62689999999986 AuxInfo=1/0/N:10,11,8,9,16,17,14,15,6,7,12,5,18,13,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClNN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s14;s15;s1s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.391396 0.000000 5.921896 6.487990 0.000000 10.991108 1.417597 5.097669 0.000000 8.195176 4.244407 2.404656 2.831319 0.000000 10.519815 2.462453 4.834304 1.418918 2.433478 0.000000 10.168388 2.463621 4.263147 1.416754 2.433519 2.437038 0.000000 9.182819 3.728539 3.665496 2.436225 1.407491 1.388550 2.798026 0.000000 8.779593 3.730506 2.875196 2.436087 1.407288 2.798853 1.389636 2.421663 0.000000 13.310472 1.487758 7.483490 2.481885 5.125660 2.875426 3.775656 4.259827 4.909688 0.000000 13.031702 1.487725 7.124732 2.481788 5.126486 3.779676 2.872489 4.911832 4.258957 2.466859 0.000000 6.761856 5.714530 1.298465 4.302111 1.471032 3.768291 3.789867 2.485094 2.516696 6.554974 6.568272 0.000000 4.499297 7.898163 1.426439 6.500463 3.738491 6.131943 5.687630 4.868791 4.298582 8.854921 8.550555 2.384501 0.000000 3.990421 8.613803 2.479737 7.232666 4.459729 6.732540 6.529301 5.421899 5.168333 9.535274 9.387773 3.067414 1.408964 0.000000 3.989613 8.755329 2.425423 7.372962 4.724333 7.095236 6.470882 5.882378 5.115863 9.714619 9.268148 3.481630 1.411025 2.446324 0.000000 2.695805 10.005554 3.744708 8.620473 5.832968 8.101909 7.892599 6.771280 6.520247 10.918161 10.758888 4.412012 2.427258 1.396065 2.816295 0.000000 2.696999 10.124912 3.706732 8.735589 6.034319 8.401692 7.842475 7.140951 6.476869 11.071499 10.652731 4.705621 2.426208 2.815076 1.393409 2.445640 0.000000 1.727032 10.666081 4.195302 9.266473 6.477748 8.822702 8.445909 7.501733 7.056602 11.596551 11.309744 5.056739 2.772270 2.404771 2.405496 1.396004 1.398613 0.000000 11.300682 2.704149 5.777956 2.180284 3.411738 1.087333 3.429120 2.141685 3.886084 2.534377 4.139273 4.626293 7.009818 7.524713 7.990577 8.868589 9.262569 9.631776 0.000000 10.709229 2.709821 4.909511 2.180225 3.410503 3.430710 1.087550 3.885429 2.140406 4.137174 2.531144 4.655561 6.304552 7.195913 6.979947 8.522892 8.340390 9.006984 4.342070 0.000000 9.012226 4.601595 3.983354 3.420141 2.167841 2.143571 3.889021 1.091003 3.413659 4.885527 5.876526 2.692778 4.962466 5.341738 6.005473 6.614328 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4.340555 1.460958 3.796793 3.806781 2.500957 2.524469 6.594021 6.600754 0.000000 4.651823 7.943445 1.416350 6.563261 3.744965 6.167145 5.742377 4.882198 4.344464 8.916396 8.619053 2.382876 0.000000 4.111142 8.628834 2.508343 7.242909 4.398506 6.639092 6.603374 5.284213 5.245689 9.462552 9.437655 2.982010 1.427443 0.000000 4.109232 8.877370 2.429929 7.530483 4.832051 7.277880 6.563525 6.053841 5.186635 9.939983 9.412670 3.586992 1.424091 2.450871 0.000000 2.797853 10.038384 3.786167 8.651211 5.798101 8.027649 7.988793 6.658553 6.617620 10.863197 10.834570 4.364562 2.468001 1.410951 2.830310 0.000000 2.799242 10.251614 3.734020 8.892181 6.132374 8.562040 7.955022 7.282949 6.570125 11.280086 10.811848 4.797219 2.466470 2.833512 1.408733 2.461249 0.000000 1.826665 10.754370 4.239811 9.368415 6.516874 8.870535 8.562822 7.521574 7.164504 11.678300 11.439416 5.087668 2.825158 2.429482 2.427491 1.408376 1.410276 0.000000 11.402638 2.721793 5.847190 2.199740 3.446892 1.093309 3.458857 2.156637 3.917838 2.528055 4.186106 4.657072 7.038687 7.384560 8.193876 8.741947 9.433944 9.656651 0.000000 10.963896 2.718261 4.977158 2.200541 3.443047 3.456950 1.093581 3.910571 2.152283 4.182098 2.523958 4.675304 6.371120 7.331731 7.042475 8.682976 8.439516 9.153486 4.378276 0.000000 9.064017 4.623429 4.026553 3.453283 2.181134 2.161436 3.915119 1.097986 3.436725 4.904960 5.922993 2.712436 4.959873 5.112871 6.202628 6.409366 7.306649 7.374791 2.467305 5.008551 0.000000 8.490178 4.635833 2.602144 3.465137 2.166882 3.919670 2.172964 3.424822 1.095120 5.933369 4.920192 2.726161 3.945022 5.016646 4.572001 6.308880 5.961010 6.688153 5.012642 2.487207 4.332615 0.000000 13.387341 2.143647 7.633200 2.821102 5.219804 2.869351 4.181461 4.200813 5.179178 1.108652 3.284516 6.578577 8.915696 9.305966 10.046232 10.692295 11.342462 11.614319 2.328284 4.675617 4.689417 6.197991 0.000000 14.511474 2.109159 8.557669 3.386448 6.187892 3.960713 4.575412 5.362089 5.826305 1.101035 2.574347 7.627938 9.920277 10.505631 10.904990 11.911053 12.263347 12.703192 3.615980 4.729740 6.005986 6.743597 1.786562 0.000000 13.421528 2.143298 7.619122 2.817571 5.214105 2.864551 4.177194 4.195171 5.173864 1.108783 3.283122 6.572953 8.921551 9.467234 9.922820 10.844855 11.241699 11.639973 2.323367 4.672140 4.683133 6.192219 1.793836 1.786809 0.000000 14.344834 2.109104 8.284842 3.387341 6.186403 4.574047 3.961966 5.824649 5.359893 2.573719 1.101102 7.632671 9.697341 10.486613 10.505393 11.888960 11.904497 12.519521 4.733456 3.612106 6.731296 6.021279 3.346797 2.130227 3.346422 0.000000 13.065882 2.144120 7.081298 2.823116 5.216402 4.180609 2.869717 5.175246 4.196167 3.284779 1.108434 6.587901 8.471059 9.267837 9.263109 10.648573 10.645261 11.256161 4.679623 2.323115 6.188970 4.704153 3.762042 3.348207 4.165829 1.786543 0.000000 13.103957 2.144043 7.069419 2.821131 5.213039 4.177423 2.867789 5.171504 4.193442 3.282525 1.108550 6.584724 8.480391 9.432329 9.132806 10.804361 10.541405 11.285715 4.675982 2.322793 6.184403 4.701255 4.165448 3.345503 3.757222 1.786278 1.793765 0.000000 6.685818 6.284193 2.123534 4.913344 2.184505 4.067569 4.646529 2.666478 3.487538 6.942421 7.309226 1.112621 2.652691 2.775127 3.939950 4.075495 4.941472 4.974458 4.728377 5.602187 2.403900 3.820909 6.822145 8.020038 6.817468 8.288599 7.366905 7.364263 0.000000 4.966098 8.189788 2.771077 6.827763 4.087095 6.105267 6.354305 4.763865 5.082628 8.915954 9.095030 2.799202 2.190801 1.095887 3.447371 2.168384 3.928781 3.420360 6.764272 7.165172 4.486717 5.047198 8.650790 9.971310 8.946633 10.105668 8.921949 9.211170 2.384139 0.000000 4.979337 8.618409 2.615461 7.328584 4.847272 7.250822 6.252608 6.145909 4.945324 9.762979 9.021958 3.827219 2.168287 3.435557 1.094240 3.924322 2.180325 3.427337 8.220654 6.605572 6.448538 4.207069 9.983083 10.674336 9.748914 10.113021 8.890459 8.630827 4.392676 4.343363 0.000000 2.924034 10.666894 4.684876 9.292515 6.482933 8.568158 8.733227 7.198211 7.397727 11.402858 11.532645 5.084552 3.462286 2.182535 3.924299 1.094250 3.448880 2.176245 9.197525 9.474552 6.828160 7.173626 11.139517 12.463985 11.386598 12.563418 11.335006 11.580180 4.634241 2.504492 5.018238 0.000000 2.927127 11.018056 4.609768 9.684585 7.003345 9.435182 8.678433 8.193960 7.322384 12.094594 11.494786 5.729615 3.459777 3.927384 2.180762 3.449017 1.093922 2.178658 10.331621 9.078494 8.264077 6.628495 12.220875 13.051662 12.043848 12.589087 11.330733 11.143412 5.934959 5.022538 2.525508 4.346688 0.000000 1.9692467 0.0969658 0.0934220 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8184 LenP2D= 26295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.35D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1148.83096945585 -1148.91445275569 -0.083483299841 -1149.04785737808 -0.133404622388 -1148.42316871399 0.624688664093 -1149.02284830012 -0.599679586130 -1149.10566328400 -0.082814983887 -1149.10659407609 -0.000930792090 -1149.10671405007 -0.000119973973 -1149.10673713664 -0.000023086571 -1149.10674075509 -0.000003618453 -1149.10675330662 -0.000012551524 -1149.10675342143 -0.000000114811 -1149.10675340032 0.000000021108 -1149.10675365159 -0.000000251269 -1149.10675366470 -0.000000013115 -1149.10675366536 -0.000000000655 -1149.10675366544 -0.000000000080 -1149.10675366545 -0.000000000010 -1149.10675367 18 1.144895273967e+03 -5.131822414497e+03 1.619155580393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50331283e+00 4.78734891e-01 6.77147765e-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 17 7 7 6 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 -0.046985741 0.000448910 -0.001272586 0.007406364 0.006614703 0.019360826 -0.016679112 -0.002611809 0.005964715 0.016613630 -0.002382335 -0.009658326 -0.016117976 0.005517409 -0.003609233 0.006067450 0.004022462 -0.000569451 -0.000252575 -0.005136168 0.002815449 -0.002302002 0.005006891 -0.001977528 -0.003596276 -0.010075667 0.005440376 -0.001376802 -0.004512574 -0.013740579 -0.001827110 -0.006031470 -0.013033386 0.018385024 -0.000681552 -0.002364111 0.020741364 -0.003547376 0.002482822 0.004011179 0.001850607 -0.003927961 0.003247895 -0.002336004 0.003934748 -0.001464345 0.001372583 -0.006406859 -0.001833902 0.000443006 0.007042813 0.021866785 -0.000151352 0.000112705 0.000611499 0.002887199 -0.000773091 0.000045713 -0.002578726 0.001456899 -0.002407859 0.003481669 -0.001431410 -0.001730504 0.001421464 -0.000457297 0.002567087 -0.000701665 0.001620953 -0.000161641 -0.001670427 0.000492304 -0.001760957 0.002346867 0.005665548 0.000259482 0.001654621 -0.000818748 0.002663819 0.001118549 0.000956002 -0.001689322 0.002568299 0.005571497 -0.005617060 0.002510223 -0.000330414 0.003198849 -0.000322658 -0.003467462 0.002233834 -0.000763895 0.001161958 -0.002093466 0.000193138 -0.002126559 -0.002023325 0.000045077 0.001885386 0.046985741 0.007809675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1149.12055262111 -1149.12073353416 -0.000180913050 -1149.12073333608 0.000000198082 -1149.12077077022 -0.000037434141 -1149.12076837628 0.000002393940 -1149.12077132694 -0.000002950661 -1149.12077127645 0.000000050487 -1149.12077134244 -0.000000065983 -1149.12077134266 -0.000000000221 -1149.12077134280 -0.000000000139 -1149.12077134284 -0.000000000045 -1149.12077134 11 1.144262865539e+03 -5.106103355709e+03 1.606683108544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.693073 -14.037971 -13.989372 -9.956988 -9.956077 -9.941781 -9.941331 -9.938755 -9.937575 -9.914295 -9.912685 -9.910682 -9.909579 -9.905556 -9.905513 -9.905087 -9.904642 -9.903735 -9.172118 -6.997782 -6.984184 -6.983888 -0.880628 -0.848717 -0.796764 -0.772827 -0.745346 -0.697369 -0.687880 -0.682207 -0.666100 -0.657116 -0.618416 -0.568760 -0.553817 -0.552342 -0.527546 -0.503932 -0.483035 -0.468873 -0.443854 -0.429927 -0.426813 -0.418462 -0.411676 -0.404394 -0.392888 -0.380719 -0.380415 -0.376715 -0.374910 -0.366134 -0.351367 -0.350325 -0.337700 -0.333312 -0.327753 -0.316935 -0.303721 -0.297696 -0.279814 -0.259573 -0.248839 -0.230953 -0.228802 -0.219780 -0.188706 -0.169144 -0.080058 -0.040964 -0.037595 -0.020226 -0.005071 0.019333 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-0.45541 -0.03716 -0.17270 -0.53795 -0.15055 0.08505 2.06396 -0.13515 -1.83801 -1.77008 0.22466 -0.94085 -1.57815 -0.17038 2.60470 -0.13742 0.16255 -0.05884 -0.00023 0.08775 -0.04774 -0.25948 -0.07293 0.02910 -0.00252 -0.09854 0.01671 -0.00177 0.13109 -0.01741 -0.01346 -0.01020 0.02516 0.00947 0.00068 0.07491 -0.01601 -0.00018 -0.04260 -0.05296 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22403 0.97449 1.01052 1.08623 0.92841 1.78210 1.80253 1.80301 0.22892 0.22790 0.22743 0.66030 0.91440 0.92517 0.57483 0.98356 0.97318 1.15908 0.83122 0.80873 0.70249 0.94414 1.00338 1.14569 0.07868 0.13922 0.33674 1.15966 0.83040 0.87373 0.76113 0.94209 1.04307 0.95782 -0.01826 0.26780 0.27333 1.17443 0.81409 0.76831 0.32160 0.83226 0.90550 0.82236 -0.08449 -0.07005 0.10569 1.17431 0.81398 0.75232 0.42026 0.90329 0.88695 0.83370 -0.12645 -0.20270 0.07886 1.17430 0.81410 0.74411 0.54061 0.92490 0.88122 0.83217 0.05994 0.14903 0.24042 1.17432 0.81408 0.74581 0.53773 0.92042 0.88587 0.82839 0.01964 0.16529 0.24525 1.17441 0.81398 0.75162 0.57331 0.92700 0.88524 0.79128 0.09985 0.15973 0.22067 1.17440 0.81394 0.75289 0.58552 0.93311 0.88733 0.78253 0.10427 0.16660 0.20337 1.17426 0.81439 0.73366 0.70661 0.88547 0.87381 0.92712 0.18331 0.15251 0.19463 1.17426 0.81439 0.73366 0.70687 0.92058 0.84767 0.91813 0.20813 0.13401 0.18848 1.17446 0.81398 0.76990 0.53946 0.92154 0.87628 0.77178 0.04733 0.25741 0.22563 1.17441 0.81408 0.76756 0.36528 0.85434 0.80672 0.91313 -0.06912 0.16522 -0.05399 1.17437 0.81409 0.75236 0.52983 0.91673 0.78581 0.91309 0.06184 0.24747 0.14231 1.17440 0.81405 0.75476 0.55034 0.91180 0.78311 0.91324 0.03700 0.22771 0.19770 1.17438 0.81409 0.75280 0.52497 0.91363 0.79043 0.91147 -0.00091 0.21918 0.10485 1.17439 0.81411 0.75401 0.51278 0.92568 0.79021 0.90044 0.03969 0.21206 0.06949 1.17450 0.81401 0.74969 0.64720 0.74258 0.85365 0.93619 -0.04342 0.21924 0.02253 0.51784 0.24403 0.51772 0.24384 0.51563 0.26173 0.51132 0.21801 0.51053 0.25167 0.51320 0.26751 0.51047 0.25174 0.51320 0.26816 0.51056 0.25043 0.51051 0.25057 0.51438 0.27236 0.51437 0.24102 0.51230 0.23248 0.51192 0.23797 0.51195 0.23548 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 Cl N N C 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 -0.070834 -0.149359 -0.090761 0.410294 0.465487 -0.360795 -0.336792 -0.397093 -0.403971 -0.645759 -0.646177 -0.397774 0.262373 -0.337897 -0.364118 -0.204888 -0.192840 -0.116170 0.238128 0.238438 0.222634 0.270664 0.237797 0.219294 0.237785 0.218641 0.239007 0.238919 0.213259 0.244609 0.255212 0.250111 0.252575 0.00000 3.15802198e+00 3.28850440e-01 -1.85820953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0269 0.8359 -0.4723 8.0841 -97.2026 -110.4547 -108.9175 -1.3180 -0.0640 -7.9898 8.3223 -4.9298 -3.3926 -1.3180 -0.0640 -7.9898 541.8470 4.5632 7.0014 63.9733 -5.2750 18.0040 14.6489 -0.9371 1.3345 -2.9689 -12854.4335 -508.4551 -456.1130 -132.2383 -122.3690 -135.7079 126.5036 -66.5166 119.9132 -2272.0095 -2208.7761 -157.2767 -88.4189 -29.6129 -39.8214 0 -1149.1207713 8.245E-9 1.199E-4 6.1874599,-3.6651557,-2.5223042,-0.9799089,-0.0476151,-5.9402178 C01 [X(C15H15Cl1N2)] 3.158022 0.3288504 -0.185821 @ -0.000319270 0.000015668 -0.000005959 -0.000221972 0.000005800 0.000009239 -0.000269282 -0.000098541 -0.000102994 0.000197686 0.000036040 0.000001050 -0.000224788 0.000002768 -0.000061799 -0.000093809 -0.000038357 0.000024925 -0.000180673 0.000003752 -0.000021188 0.000084123 -0.000037558 -0.000004287 0.000162638 -0.000034281 0.000012836 0.000049367 0.000029443 0.000077516 0.000079827 0.000047496 0.000068397 0.000218334 0.000271742 0.000096383 0.000265743 -0.000077109 0.000200411 -0.000154054 0.000059556 -0.000087842 0.000104780 0.000056959 -0.000112242 -0.000138068 0.000009557 -0.000074605 -0.000271045 0.000014924 -0.000001286 0.000728216 -0.000058167 0.000103490 -0.000001603 -0.000001712 -0.000011107 -0.000027465 0.000006904 -0.000000769 0.000019206 -0.000005638 0.000004309 -0.000001162 -0.000019226 0.000002302 -0.000044159 -0.000002606 -0.000033630 0.000000828 -0.000000390 -0.000010258 0.000019170 -0.000019906 -0.000020830 -0.000011551 -0.000022960 -0.000024423 0.000010315 -0.000002430 -0.000017333 -0.000002205 -0.000018886 -0.000026429 -0.000032315 -0.000081466 -0.000037847 0.000032062 -0.000024983 0.000028301 -0.000052675 -0.000012427 0.000024880 0.000045989 -0.000000978 0.000031647 0.000027808 -0.000002989 -0.000030860 243.62689999999986 AuxInfo=1/0/N:10,11,8,9,16,17,14,15,6,7,12,5,18,13,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClNN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s14;s15;s1s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000292414 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.62689999999986 0 1 AuxInfo=1/0/N:10,11,8,9,16,17,14,15,6,7,12,5,18,13,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClNN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s14;s15;s1s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-510.inp" -scrdir="/scratch/" chk=000292414-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292414 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 35 14 14 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000722 0.000120 0.039706 0.011443 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.465240e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.0366012524 218 504 218 68 68 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 33 33 33 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 0 243.62689999999986 AuxInfo=1/0/N:10,11,8,9,16,17,14,15,6,7,12,5,18,13,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClNN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s14;s15;s1s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.575346 0.000000 6.066195 6.553805 0.000000 11.187648 1.394631 5.183603 0.000000 8.328394 4.274357 2.439525 2.879730 0.000000 10.652541 2.464981 4.904212 1.434262 2.467577 0.000000 10.387730 2.466294 4.328980 1.437842 2.462495 2.457928 0.000000 9.286935 3.742180 3.716695 2.464246 1.423217 1.402745 2.817138 0.000000 8.989498 3.743072 2.931102 2.468462 1.425705 2.824724 1.398963 2.439158 0.000000 13.478322 1.469440 7.576371 2.482104 5.172511 2.875877 3.810969 4.278612 4.950389 0.000000 13.263989 1.470010 7.205729 2.483986 5.170628 3.810173 2.877176 4.947900 4.276080 2.541183 0.000000 6.888418 5.735183 1.316492 4.340555 1.460958 3.796793 3.806781 2.500957 2.524469 6.594020 6.600755 0.000000 4.651823 7.943445 1.416350 6.563260 3.744965 6.167144 5.742376 4.882197 4.344464 8.916395 8.619053 2.382876 0.000000 4.111142 8.628834 2.508343 7.242909 4.398506 6.639092 6.603374 5.284213 5.245690 9.462551 9.437655 2.982010 1.427444 0.000000 4.109232 8.877371 2.429930 7.530483 4.832052 7.277880 6.563526 6.053842 5.186636 9.939984 9.412671 3.586992 1.424091 2.450871 0.000000 2.797853 10.038384 3.786168 8.651211 5.798101 8.027649 7.988793 6.658552 6.617621 10.863196 10.834570 4.364562 2.468001 1.410950 2.830310 0.000000 2.799242 10.251615 3.734020 8.892180 6.132374 8.562040 7.955022 7.282949 6.570126 11.280086 10.811849 4.797219 2.466470 2.833512 1.408733 2.461249 0.000000 1.826665 10.754370 4.239811 9.368415 6.516874 8.870535 8.562822 7.521574 7.164504 11.678300 11.439416 5.087668 2.825159 2.429482 2.427490 1.408376 1.410276 0.000000 11.402639 2.721793 5.847190 2.199740 3.446891 1.093308 3.458858 2.156638 3.917838 2.528056 4.186107 4.657073 7.038687 7.384560 8.193876 8.741947 9.433944 9.656651 0.000000 10.963896 2.718262 4.977157 2.200541 3.443047 3.456950 1.093581 3.910570 2.152282 4.182097 2.523958 4.675304 6.371119 7.331731 7.042475 8.682976 8.439516 9.153486 4.378276 0.000000 9.064017 4.623429 4.026553 3.453283 2.181134 2.161436 3.915120 1.097986 3.436725 4.904960 5.922994 2.712436 4.959873 5.112870 6.202629 6.409365 7.306649 7.374791 2.467306 5.008551 0.000000 8.490178 4.635834 2.602144 3.465137 2.166882 3.919671 2.172964 3.424821 1.095121 5.933368 4.920193 2.726160 3.945021 5.016646 4.572001 6.308880 5.961010 6.688153 5.012643 2.487208 4.332615 0.000000 13.387341 2.143647 7.633200 2.821103 5.219804 2.869352 4.181462 4.200813 5.179178 1.108653 3.284517 6.578577 8.915696 9.305966 10.046232 10.692295 11.342462 11.614319 2.328284 4.675618 4.689417 6.197992 0.000000 14.511474 2.109159 8.557669 3.386449 6.187892 3.960713 4.575412 5.362089 5.826304 1.101035 2.574347 7.627938 9.920276 10.505631 10.904990 11.911053 12.263347 12.703192 3.615980 4.729740 6.005986 6.743597 1.786563 0.000000 13.421528 2.143298 7.619122 2.817571 5.214105 2.864551 4.177194 4.195171 5.173864 1.108783 3.283123 6.572953 8.921550 9.467234 9.922820 10.844854 11.241699 11.639973 2.323366 4.672140 4.683133 6.192219 1.793837 1.786809 0.000000 14.344834 2.109105 8.284842 3.387341 6.186403 4.574048 3.961966 5.824649 5.359892 2.573719 1.101101 7.632671 9.697340 10.486613 10.505394 11.888960 11.904497 12.519521 4.733457 3.612105 6.731297 6.021279 3.346798 2.130228 3.346423 0.000000 13.065882 2.144120 7.081298 2.823116 5.216402 4.180609 2.869717 5.175246 4.196166 3.284778 1.108435 6.587901 8.471059 9.267837 9.263109 10.648573 10.645261 11.256161 4.679624 2.323115 6.188970 4.704153 3.762043 3.348208 4.165830 1.786543 0.000000 13.103957 2.144043 7.069418 2.821131 5.213039 4.177423 2.867789 5.171504 4.193441 3.282524 1.108551 6.584723 8.480391 9.432328 9.132806 10.804360 10.541404 11.285714 4.675982 2.322793 6.184403 4.701255 4.165449 3.345504 3.757222 1.786278 1.793765 0.000000 6.685818 6.284192 2.123534 4.913344 2.184505 4.067569 4.646529 2.666477 3.487538 6.942420 7.309226 1.112622 2.652692 2.775128 3.939951 4.075495 4.941472 4.974459 4.728377 5.602187 2.403900 3.820908 6.822145 8.020037 6.817467 8.288598 7.366905 7.364262 0.000000 4.966098 8.189789 2.771077 6.827763 4.087095 6.105267 6.354305 4.763865 5.082628 8.915954 9.095031 2.799202 2.190801 1.095887 3.447370 2.168383 3.928780 3.420360 6.764273 7.165172 4.486717 5.047197 8.650790 9.971310 8.946633 10.105668 8.921949 9.211170 2.384140 0.000000 4.979337 8.618410 2.615462 7.328584 4.847272 7.250823 6.252608 6.145909 4.945324 9.762979 9.021958 3.827219 2.168287 3.435556 1.094240 3.924323 2.180326 3.427337 8.220654 6.605573 6.448538 4.207069 9.983083 10.674336 9.748914 10.113021 8.890460 8.630827 4.392677 4.343363 0.000000 2.924034 10.666895 4.684877 9.292515 6.482933 8.568158 8.733227 7.198211 7.397728 11.402858 11.532646 5.084552 3.462287 2.182536 3.924298 1.094250 3.448880 2.176245 9.197525 9.474552 6.828160 7.173626 11.139517 12.463985 11.386598 12.563418 11.335006 11.580180 4.634242 2.504492 5.018238 0.000000 2.927127 11.018056 4.609768 9.684585 7.003345 9.435182 8.678433 8.193960 7.322385 12.094593 11.494786 5.729615 3.459777 3.927383 2.180762 3.449017 1.093922 2.178658 10.331621 9.078494 8.264077 6.628495 12.220875 13.051662 12.043848 12.589086 11.330733 11.143412 5.934960 5.022537 2.525508 4.346688 0.000000 C15H15ClN2 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 0 243.62689999999986 AuxInfo=1/0/N:10,11,8,9,16,17,14,15,6,7,12,5,18,13,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClNN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s14;s15;s1s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9692467 0.0969658 0.0934220 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= 10153 NPrTT= 51143 LenC2= 8184 LenP2D= 26295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.35D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1148.85730253685 -1148.92639912667 -0.069096589815 -1149.04624373323 -0.119844606557 -1148.33989989553 0.706343837700 -1149.02784046962 -0.687940574091 -1149.11861927576 -0.090778806137 -1149.12035579323 -0.001736517477 -1149.12057090280 -0.000215109567 -1149.12066412704 -0.000093224241 -1149.12067152952 -0.000007402485 -1149.12076190530 -0.000090375775 -1149.12076166881 0.000000236490 -1149.12076212785 -0.000000459037 -1149.12076224286 -0.000000115018 -1149.12076226382 -0.000000020954 -1149.12076226490 -0.000000001085 -1149.12076226494 -0.000000000040 -1149.12076226497 -0.000000000024 -1149.12076226497 -0.000000000003 -1149.12076226 19 1.144262935561e+03 -5.106103623064e+03 1.606683323986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185777. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.78D+03 3.81D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 3.83D+02 4.77D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.61D+00 2.09D-01. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.18D-03 6.35D-03. 74 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.41D-07 4.02D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 2.56D-11 3.97D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 3.13D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 486 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 484.003 -2.618 162.017 2.168 -4.935 91.349 871.263 -19.049 336.447 4.970 -14.183 148.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1829.800S 2018-04-10T02:17:53.000+02:00 -100.69307 -14.03797 -13.98937 -9.95698 -9.95607 -9.94179 -9.94133 -9.93875 -9.93757 -9.91429 -9.91268 -9.91068 -9.90957 -9.90556 -9.90551 -9.90509 -9.90464 -9.90374 -9.17211 -6.99778 -6.98418 -6.98388 -0.88063 -0.84871 -0.79676 -0.77282 -0.74534 -0.69737 -0.68788 -0.68220 -0.66610 -0.65711 -0.61842 -0.56876 -0.55381 -0.55234 -0.52754 -0.50393 -0.48303 -0.46887 -0.44385 -0.42992 -0.42682 -0.41846 -0.41167 -0.40439 -0.39289 -0.38072 -0.38041 -0.37672 -0.37491 -0.36613 -0.35137 -0.35032 -0.33770 -0.33331 -0.32775 -0.31693 -0.30372 -0.29770 -0.27981 -0.25957 -0.24884 -0.23095 -0.22880 -0.21978 -0.18870 -0.16914 -0.08005 -0.04096 -0.03759 -0.02022 -0.00507 0.01933 0.05883 0.07181 0.08458 0.09260 0.10221 0.10772 0.11279 0.11413 0.12419 0.13055 0.13065 0.14183 0.15082 0.15262 0.15642 0.16304 0.17372 0.17441 0.17806 0.19396 0.20255 0.20513 0.21303 0.21541 0.22256 0.23073 0.25276 0.25865 0.27451 0.28216 0.28865 0.29948 0.30699 0.31106 0.31267 0.31505 0.32429 0.33374 0.33767 0.33910 0.34177 0.34639 0.35520 0.35922 0.36060 0.36561 0.37066 0.38262 0.38768 0.39000 0.39597 0.40363 0.40727 0.41005 0.41409 0.42159 0.42217 0.42736 0.43576 0.43861 0.45136 0.45960 0.47246 0.47769 0.49806 0.50151 0.51677 0.52354 0.54631 0.56390 0.57535 0.59735 0.61623 0.61982 0.62945 0.63560 0.64374 0.65812 0.66207 0.67613 0.68278 0.69687 0.71506 0.73687 0.75093 0.75518 0.78705 0.81338 0.82663 0.86062 0.89249 0.90767 0.91978 0.93777 0.95904 0.96749 0.97402 0.97677 0.99637 1.01114 1.04105 1.04284 1.04451 1.06672 1.08192 1.08882 1.09459 1.11065 1.11877 1.13145 1.16664 1.17957 1.21109 1.27353 1.29886 1.30822 1.32176 1.39463 1.44633 1.46336 1.53174 1.54359 5.88447 5.91494 5.91957 8.81297 22.26887 22.33459 22.51427 22.52016 22.53763 22.55809 22.56950 22.57522 22.60275 22.62466 22.68277 22.68616 22.74779 22.77003 22.78644 31.53824 31.57365 217.71418 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 Cl N N C 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 -0.070845 -0.149457 -0.090828 0.410360 0.465406 -0.360710 -0.336721 -0.397147 -0.403902 -0.645733 -0.646220 -0.397787 0.262460 -0.337957 -0.364152 -0.204896 -0.192812 -0.116164 0.238078 0.238439 0.222635 0.270670 0.237789 0.219293 0.237772 0.218652 0.239022 0.238929 0.213300 0.244632 0.255208 0.250111 0.252572 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 Cl N N C C C C C C C C C C C C C C C -0.070845 -0.149457 -0.090828 0.410360 0.465406 -0.122633 -0.098282 -0.174512 -0.133232 0.049121 0.050384 -0.184486 0.262460 -0.093325 -0.108943 0.045215 0.059760 -0.116164 0.00000 3.16164534e+00 -3.46967733e-01 -2.51105706e-02 4.84002741e+02 -2.61828064e+00 1.62017062e+02 2.16831180e+00 -4.93538857e+00 9.13494492e+01 -8.6109 -2.1747 -0.0018 0.0003 0.0004 3.7912 27.2669 34.1820 41.4960 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2566 34.1253 41.4594 73.4875 78.5971 109.3495 119.1588 158.1295 173.8174 194.7009 205.4349 251.7642 253.7786 300.0291 335.6412 357.2680 388.9638 413.8320 427.9812 436.1851 456.5339 488.5793 517.1956 533.6566 542.9136 623.1597 631.4781 650.2614 705.5976 723.4444 741.1563 805.8270 811.0667 814.6666 825.2671 831.6195 862.8685 938.0114 940.3459 941.7244 958.0957 977.1173 988.2608 991.8267 994.8008 1056.5519 1068.5801 1102.8394 1106.0046 1111.0924 1126.2821 1161.4120 1166.4376 1181.8161 1198.9867 1257.1546 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