Gaussian 09 GINC-KIMIK2080 CBGUSER 000267967 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 295.0346999999998 0 1 AuxInfo=1/0/N:16,18,15,10,11,12,14,19,17,13,9,2,1,8,7,3,4,5,6/E:(4,5,6)(16,17,18)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,19.1/rA:33ClClOOOO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s3s9;s4s9;s5s9;s6s7s8;s8;s14;s14;s1s15;s16;s2s17s18;s10;s10;s11;s11;s12;s12;s7;s3;s4;s5;s8;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1819.inp" -scrdir="/scratch/" chk=000267967.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 000267967 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 35 16 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 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 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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 18 18 17 19 10 27 11 28 12 29 13 9 13 26 13 14 30 10 11 12 20 21 22 23 24 25 15 16 17 31 18 32 19 19 33 1.7159 1.7111 1.4295 0.9799 1.4249 0.9903 1.4317 0.977 1.2187 1.4973 1.4178 1.0209 1.4218 1.4292 1.0225 1.5512 1.5571 1.5511 1.1112 1.1043 1.1108 1.1035 1.1045 1.1105 1.4121 1.408 1.3937 1.0889 1.3931 1.098 1.3993 1.3998 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 9 9 13 13 13 14 7 7 7 10 10 11 3 3 3 9 9 20 4 4 4 9 9 22 5 5 5 9 9 24 6 6 7 8 8 15 14 14 17 14 14 18 1 1 15 16 16 19 2 2 17 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 27 28 29 13 26 26 14 30 30 10 11 12 11 12 12 9 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 7 8 8 15 16 16 17 31 31 18 32 32 15 19 19 19 33 33 17 18 18 110.823 109.6011 110.4733 119.6261 114.4675 119.0876 124.6268 119.2142 115.6136 107.7409 108.7318 111.6623 110.8806 108.802 109.0299 111.9487 102.8766 110.1443 110.663 112.5048 108.225 109.6621 104.1669 110.4223 111.6501 111.2797 109.4392 109.6908 111.236 104.4215 111.8999 110.3257 109.0089 122.7269 123.6425 113.6078 116.6595 122.8892 120.4426 118.7484 121.5261 119.7255 119.8051 120.4791 119.7152 119.1715 119.8145 121.014 120.0563 120.0761 119.8676 120.2021 119.8648 119.933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 27 27 27 28 28 28 29 29 29 13 13 13 26 26 26 9 9 26 26 14 14 30 30 13 13 30 30 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 8 8 16 16 8 8 15 15 14 14 31 31 14 14 32 32 1 1 15 15 16 16 33 33 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 11 11 11 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 20 21 9 22 23 9 24 25 10 11 12 10 11 12 6 8 6 8 6 7 6 7 15 16 15 16 3 20 21 3 20 21 3 20 21 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 17 31 17 31 18 32 18 32 1 19 1 19 19 33 19 33 2 18 2 18 2 17 2 17 -60.6843 -179.5254 65.2874 75.6318 -164.7471 -47.3436 -93.9374 30.4009 147.8359 -178.7761 -58.5353 61.8059 30.3899 150.6307 -89.0281 8.8935 -172.7866 158.3896 -23.2905 1.853 -176.4492 172.9958 -5.3064 175.9232 -5.1497 4.4941 -176.5788 79.939 -165.9339 -44.7321 -38.9372 75.19 -163.6083 -158.8401 -44.713 76.4888 -168.09 76.9835 -45.6229 -49.8132 -164.7398 72.6538 69.9535 -44.973 -167.5794 66.7785 -57.1729 -178.7243 -52.0102 -175.9615 62.487 -173.0551 62.9936 -58.5579 178.6768 -1.2677 -0.2782 179.7773 -178.6595 1.643 0.2283 -179.4692 -179.8964 0.1312 0.0492 -179.9232 -0.0278 -179.977 179.6721 -0.2771 0.0337 -179.9062 -179.9941 0.066 179.9411 -0.1188 -0.1096 179.8305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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= 11325 NPrTT= 56384 LenC2= 9264 LenP2D= 29213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.36D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00219 0.00406 0.00579 0.00659 0.00942 0.01158 0.01172 0.01332 0.01414 0.01498 0.01770 0.01955 0.02045 0.02065 0.02095 0.02111 0.02119 0.02137 0.02142 0.02325 0.04757 0.04982 0.05141 0.05478 0.05647 0.05723 0.05820 0.06026 0.06295 0.06941 0.11038 0.11733 0.11990 0.13312 0.13940 0.14099 0.14481 0.15264 0.15440 0.15969 0.16003 0.16029 0.16156 0.16720 0.16843 0.17582 0.21321 0.22863 0.23182 0.23606 0.23821 0.24223 0.24617 0.24688 0.24984 0.25343 0.25553 0.27543 0.28333 0.30054 0.30643 0.32524 0.32590 0.32681 0.33173 0.33330 0.33393 0.33625 0.34301 0.34450 0.34885 0.35143 0.36251 0.38639 0.39853 0.40584 0.41387 0.41676 0.41931 0.42745 0.43527 0.43945 0.44284 0.44613 0.45889 0.46009 0.49269 0.49980 0.51245 0.52292 0.54935 0.90281 RFO step: Lambda=-3.60545499D-07. 1 2 3 0.00177425 0.00000212 0.00000000 0.00000184 0.00000004 0.00000004 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 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 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 D74 D75 D76 D77 D78 3.42443 3.42094 2.78757 1.87395 2.76230 1.88372 2.79253 1.86710 2.39289 2.82574 2.66037 1.94166 2.66158 2.68165 1.93163 2.93306 2.96804 2.91346 2.07669 2.09073 2.07631 2.09314 2.09311 2.09525 2.68448 2.68646 2.65748 2.07035 2.66112 2.06072 2.66471 2.66515 2.06723 1.89207 1.85876 1.91845 2.12198 1.95749 2.01880 2.22612 2.03784 2.01842 1.85097 1.94183 1.92595 1.90632 1.91552 1.92189 1.94848 1.83186 1.93770 1.91545 1.93296 1.89402 1.95066 1.85188 1.94498 1.93118 1.89988 1.88404 1.85171 1.93941 1.94273 1.90798 1.90656 1.91411 2.16043 2.16488 1.95766 2.04388 2.15564 2.08366 2.09878 2.10997 2.07443 2.08520 2.08775 2.11020 2.06120 2.11807 2.10391 2.11549 2.09046 2.07722 2.12315 2.08072 2.07931 -0.97824 -3.05224 1.18791 1.22304 -2.95360 -0.90710 -3.08232 -1.01021 1.12866 -2.93772 -0.86675 1.27199 0.84850 2.91947 -1.22498 0.09487 -3.06825 2.57095 -0.59218 -0.11919 3.04400 2.97719 -0.14280 -3.11550 0.02372 0.07088 -3.07309 1.31453 -2.94510 -0.85428 -0.77975 1.24380 -2.94857 -2.88831 -0.86476 1.22606 -2.63789 1.58560 -0.48206 -0.60044 -2.66013 1.55539 1.50423 -0.55547 -2.62313 1.05056 -1.04217 -3.13672 -0.98313 -3.07585 1.11278 -3.08224 1.10821 -0.98634 3.13691 -0.00058 -0.00241 -3.13990 -3.13322 0.01793 0.00595 -3.12609 3.14128 -0.00262 -0.00433 3.13496 -0.00459 -3.14096 3.12733 -0.00904 -0.00109 -3.13994 -3.14031 0.00403 -3.13932 -0.00040 -0.00291 3.13600 0.00010 0.00011 -0.00009 0.00001 0.00004 -0.00006 0.00002 -0.00003 -0.00001 -0.00012 -0.00007 -0.00006 0.00001 -0.00001 0.00000 -0.00007 0.00002 -0.00005 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00003 -0.00006 0.00000 -0.00003 0.00000 -0.00002 -0.00016 0.00009 0.00004 0.00006 -0.00003 -0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00004 -0.00009 0.00002 0.00005 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00011 0.00007 0.00004 -0.00003 0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00005 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00004 0.00002 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00009 -0.00002 0.00005 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00007 -0.00001 0.00002 0.00000 0.00000 0.00005 -0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00006 -0.00012 -0.00004 0.00009 -0.00007 -0.00003 0.00000 0.00003 -0.00005 -0.00003 0.00007 -0.00002 -0.00006 0.00003 0.00001 0.00010 -0.00001 0.00003 -0.00002 -0.00008 -0.00003 -0.00014 -0.00007 0.00000 0.00005 0.00010 0.00005 0.00018 -0.00005 -0.00019 0.00009 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00011 -0.00014 -0.00011 0.00078 0.00073 0.00075 0.00122 0.00141 0.00123 -0.00035 -0.00041 -0.00036 -0.00032 -0.00037 -0.00033 0.00037 0.00024 0.00032 0.00020 0.00037 0.00050 0.00006 0.00019 -0.00089 -0.00095 -0.00059 -0.00065 0.00008 0.00012 0.00002 0.00005 0.00009 -0.00001 0.00005 0.00009 0.00000 -0.00043 -0.00029 -0.00045 -0.00047 -0.00033 -0.00048 -0.00046 -0.00032 -0.00048 0.00131 0.00122 0.00118 0.00135 0.00125 0.00122 0.00139 0.00130 0.00126 -0.00011 -0.00015 -0.00005 -0.00010 0.00006 0.00018 0.00000 0.00012 0.00002 0.00005 0.00006 0.00010 0.00005 0.00001 -0.00007 -0.00012 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00004 0.00000 0.00000 0.00035 0.00036 0.00011 0.00006 0.00004 -0.00003 0.00010 -0.00009 0.00011 -0.00040 -0.00023 -0.00016 -0.00002 -0.00008 0.00001 -0.00024 0.00012 -0.00015 0.00000 0.00001 0.00004 0.00004 -0.00004 0.00002 0.00001 0.00007 -0.00007 0.00002 0.00003 -0.00003 -0.00001 -0.00008 0.00001 -0.00010 0.00006 0.00004 -0.00066 0.00054 0.00003 0.00018 -0.00009 -0.00004 0.00004 -0.00022 0.00006 0.00001 -0.00006 0.00015 -0.00036 0.00001 0.00013 -0.00004 0.00006 0.00020 0.00026 -0.00001 -0.00001 0.00021 -0.00036 -0.00008 -0.00003 0.00028 -0.00003 -0.00017 -0.00004 -0.00002 -0.00044 0.00022 0.00021 -0.00005 0.00013 -0.00008 0.00007 -0.00005 -0.00002 -0.00001 0.00006 -0.00004 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00078 -0.00056 -0.00086 -0.00037 0.00002 -0.00008 0.00101 0.00095 0.00110 -0.00099 -0.00107 -0.00098 -0.00090 -0.00097 -0.00089 0.00090 0.00021 0.00096 0.00027 -0.00162 -0.00092 -0.00037 0.00033 0.00251 0.00267 0.00127 0.00143 0.00167 0.00145 0.00171 0.00189 0.00167 0.00194 0.00173 0.00151 0.00178 -0.00067 -0.00095 -0.00076 -0.00073 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0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00089 -0.00069 -0.00097 0.00041 0.00075 0.00067 0.00223 0.00235 0.00232 -0.00134 -0.00148 -0.00134 -0.00122 -0.00135 -0.00121 0.00127 0.00045 0.00128 0.00047 -0.00125 -0.00042 -0.00030 0.00052 0.00161 0.00171 0.00068 0.00078 0.00175 0.00156 0.00173 0.00194 0.00176 0.00193 0.00178 0.00160 0.00177 -0.00110 -0.00124 -0.00121 -0.00120 -0.00135 -0.00131 -0.00116 -0.00131 -0.00127 0.00295 0.00263 0.00275 0.00293 0.00261 0.00273 0.00290 0.00258 0.00270 0.00028 0.00054 0.00018 0.00045 -0.00022 -0.00050 -0.00012 -0.00040 0.00003 -0.00006 -0.00024 -0.00032 -0.00006 0.00010 0.00022 0.00038 -0.00028 -0.00021 -0.00019 -0.00012 0.00025 0.00018 0.00009 0.00002 3.42483 3.42135 2.78759 1.87400 2.76239 1.88365 2.79264 1.86703 2.39300 2.82536 2.66007 1.94148 2.66158 2.68156 1.93163 2.93286 2.96812 2.91333 2.07670 2.09076 2.07634 2.09316 2.09308 2.09525 2.68450 2.68653 2.65739 2.07036 2.66116 2.06069 2.66467 2.66507 2.06724 1.89203 1.85871 1.91844 2.12140 1.95796 2.01880 2.22630 2.03778 2.01833 1.85098 1.94168 1.92599 1.90627 1.91550 1.92206 1.94823 1.83186 1.93786 1.91540 1.93295 1.89420 1.95078 1.85180 1.94497 1.93144 1.89962 1.88402 1.85186 1.93964 1.94251 1.90790 1.90650 1.91408 2.16000 2.16505 1.95791 2.04382 2.15579 2.08358 2.09883 2.10992 2.07442 2.08520 2.08781 2.11014 2.06117 2.11808 2.10393 2.11551 2.09045 2.07721 2.12313 2.08075 2.07930 -0.97913 -3.05293 1.18694 1.22345 -2.95285 -0.90643 -3.08009 -1.00786 1.13099 -2.93907 -0.86822 1.27065 0.84728 2.91812 -1.22619 0.09614 -3.06780 2.57223 -0.59171 -0.12044 3.04358 2.97689 -0.14228 -3.11388 0.02544 0.07155 -3.07231 1.31628 -2.94353 -0.85255 -0.77781 1.24556 -2.94664 -2.88652 -0.86315 1.22783 -2.63898 1.58436 -0.48326 -0.60164 -2.66148 1.55408 1.50307 -0.55678 -2.62440 1.05351 -1.03954 -3.13397 -0.98019 -3.07324 1.11551 -3.07934 1.11080 -0.98364 3.13719 -0.00004 -0.00223 -3.13945 -3.13344 0.01743 0.00583 -3.12649 3.14130 -0.00268 -0.00457 3.13463 -0.00465 -3.14085 3.12755 -0.00866 -0.00137 -3.14015 -3.14050 0.00391 -3.13907 -0.00022 -0.00283 3.13602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000033 0.007141 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.254295e-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 R32 R33 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 18 18 17 19 10 27 11 28 12 29 13 9 13 26 13 14 30 10 11 12 20 21 22 23 24 25 15 16 17 31 18 32 19 19 33 1.8121 1.8103 1.4751 0.9917 1.4617 0.9968 1.4777 0.988 1.2663 1.4953 1.4078 1.0275 1.4085 1.4191 1.0222 1.5521 1.5706 1.5417 1.0989 1.1064 1.0987 1.1076 1.1076 1.1088 1.4206 1.4216 1.4063 1.0956 1.4082 1.0905 1.4101 1.4103 1.0939 -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 = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 11 12 9 9 13 13 13 14 7 7 7 10 10 11 3 3 3 9 9 20 4 4 4 9 9 22 5 5 5 9 9 24 6 6 7 8 8 15 14 14 17 14 14 18 1 1 15 16 16 19 2 2 17 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 27 28 29 13 26 26 14 30 30 10 11 12 11 12 12 9 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 7 8 8 15 16 16 17 31 31 18 32 32 15 19 19 19 33 33 17 18 18 108.4076 106.4992 109.9189 121.5805 112.1561 115.6686 127.5474 116.7595 115.6471 106.0528 111.2586 110.3489 109.2238 109.7514 110.1163 111.6397 104.9577 111.0219 109.7472 110.7506 108.5196 111.7646 106.1051 111.4389 110.6483 108.8554 107.9478 106.095 111.12 111.3102 109.3194 109.2378 109.6705 123.7836 124.0383 112.1658 117.1057 123.5093 119.3848 120.2515 120.8922 118.856 119.4731 119.6193 120.9053 118.0983 121.3564 120.5452 121.2089 119.7744 119.016 121.6478 119.2166 119.1355 -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 = -0.0001|-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 = 0.0|-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 = 0.0001|-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 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 D74 D75 D76 D77 27 27 27 28 28 28 29 29 29 13 13 13 26 26 26 9 9 26 26 14 14 30 30 13 13 30 30 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 8 8 16 16 8 8 15 15 14 14 31 31 14 14 32 32 1 1 15 15 16 16 33 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 11 11 11 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 20 21 9 22 23 9 24 25 10 11 12 10 11 12 6 8 6 8 6 7 6 7 15 16 15 16 3 20 21 3 20 21 3 20 21 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 17 31 17 31 18 32 18 32 1 19 1 19 19 33 19 33 2 18 2 18 2 17 2 -56.0493 -174.8803 68.0625 70.0752 -169.2286 -51.9731 -176.6041 -57.8808 64.6676 -168.319 -49.6609 72.8795 48.6154 167.2735 -70.1861 5.4358 -175.798 147.3046 -33.9292 -6.829 174.4084 170.5807 -8.1818 -178.5048 1.3593 4.0609 -176.0751 75.3173 -168.7417 -48.9469 -44.6765 71.2645 -168.9406 -165.4879 -49.5469 70.248 -151.1398 90.8484 -27.6197 -34.4027 -152.4144 89.1174 86.1858 -31.8259 -150.2941 60.1926 -59.7119 -179.7208 -56.329 -176.2334 63.7576 -176.5996 63.496 -56.513 179.7317 -0.0333 -0.1382 -179.9032 -179.5201 1.0271 0.341 -179.1118 179.9819 -0.15 -0.2484 179.6197 -0.263 -179.9636 179.1826 -0.518 -0.0627 -179.9053 -179.9264 0.2309 -179.8696 -0.0231 -0.1668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.0346999999998 AuxInfo=1/0/N:16,18,15,10,11,12,14,19,17,13,9,2,1,8,7,3,4,5,6/E:(4,5,6)(16,17,18)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,19.1/rA:33ClClOOOO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s3s9;s4s9;s5s9;s6s7s8;s8;s14;s14;s1s15;s16;s2s17s18;s10;s10;s11;s11;s12;s12;s7;s3;s4;s5;s8;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113265 0.000000 10.128829 11.080437 0.000000 10.731876 10.833902 2.975803 0.000000 9.373942 9.924479 4.237368 4.239698 0.000000 6.894600 6.777039 4.943879 4.151632 4.012179 0.000000 7.440578 8.205481 3.097013 3.724509 2.993785 2.316022 0.000000 5.100710 5.932817 5.305599 5.752050 4.629799 2.329554 2.376237 0.000000 8.867511 9.381608 2.471259 2.438832 2.439701 2.836100 1.497330 3.767625 0.000000 9.814048 10.662094 1.429470 2.845372 2.820420 4.336512 2.462439 4.820097 1.551175 0.000000 9.308986 9.488790 2.801012 1.424908 3.792202 2.857089 2.482725 4.354176 1.557076 2.559757 0.000000 9.307620 9.566228 3.772129 3.010769 1.431732 3.097239 2.522374 4.339182 1.551058 2.522460 2.530854 0.000000 6.443562 6.880701 4.391191 4.391377 3.700495 1.218720 1.417847 1.421818 2.520165 3.804783 3.012773 3.097646 0.000000 3.993822 4.505209 6.658111 6.817233 5.784294 2.913805 3.737735 1.429201 5.032342 6.199409 5.410116 5.445869 2.524586 0.000000 2.686609 4.002004 7.566745 8.077117 6.823919 4.306782 4.776250 2.418172 6.185315 7.186665 6.658412 6.662286 3.761335 1.412064 0.000000 4.511694 3.991808 7.311544 6.889861 6.188007 2.788613 4.404053 2.492122 5.438653 6.804115 5.549838 5.646718 3.003589 1.408036 2.447707 0.000000 1.715907 2.700947 8.890926 9.197123 8.010589 5.253566 6.070179 3.696351 7.425405 8.511012 7.783426 7.808566 4.933220 2.414379 1.393659 2.795799 0.000000 4.001028 2.696827 8.679692 8.187984 7.485640 4.121778 5.789369 3.751914 6.826126 8.196910 6.872585 6.975153 4.394911 2.423483 2.815953 1.393102 2.423302 0.000000 2.700016 1.711129 9.391307 9.255208 8.307645 5.189041 6.502446 4.221907 7.708565 8.962055 7.884874 7.952349 5.196264 2.794080 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2.071420 3.878928 4.663969 4.824839 6.035465 6.157065 6.682576 3.554216 2.272583 3.984602 3.521457 3.188306 3.803541 0.000000 9.057086 10.298652 0.991654 3.360070 4.500918 4.508941 2.676199 4.420176 2.650107 2.020690 2.997538 4.120380 3.771576 5.758044 6.536697 6.590231 7.888625 7.932430 8.516459 2.880154 2.449619 4.060071 2.694812 4.803525 4.560310 2.933349 0.000000 10.975447 11.552163 2.102416 0.996823 4.774547 4.793658 3.855002 5.916900 2.739880 2.484796 1.989473 3.765020 4.731797 7.150844 8.270901 7.526748 9.528424 8.896048 9.817807 2.353203 3.569126 2.865514 2.320258 4.414423 3.555674 4.505377 2.738999 0.000000 9.597179 10.272086 5.205417 5.177400 0.988027 4.729986 3.730077 5.188376 3.290878 3.747672 4.566597 2.038326 4.390320 6.211518 7.134287 6.659126 8.284275 7.879221 8.624839 3.812051 3.479285 4.610379 5.389840 2.410237 2.454623 3.483611 5.483531 5.562185 0.000000 5.113633 6.540875 4.872536 6.047437 4.616382 3.235270 2.436459 1.022172 3.931739 4.610520 4.738392 4.689292 2.079661 2.077076 2.533252 3.381792 3.936283 4.520863 4.755374 5.664107 4.403067 5.106335 4.365179 4.631445 5.750052 2.253657 4.129959 6.042918 5.326554 0.000000 2.860786 4.978415 7.098798 8.291901 6.599902 4.913609 4.723606 2.649406 6.212571 6.901531 6.935860 6.811915 4.055999 2.194638 1.095581 3.454439 2.159864 3.906922 3.428901 7.956646 6.592001 7.170638 6.467257 6.579122 7.905854 4.465777 6.280334 8.301379 7.147465 2.312187 0.000000 5.728658 4.964500 6.868976 6.415957 5.887352 2.181745 4.172239 2.754126 5.030404 6.447870 4.996850 5.261973 2.772913 2.177733 3.440967 1.090486 3.917110 2.179373 3.445655 7.213518 6.736986 4.558212 4.705327 4.463073 6.129818 4.738558 6.352031 6.903364 6.268907 3.756288 4.357499 0.000000 4.979877 2.892544 9.276128 8.884468 8.154404 4.693191 6.550153 4.665449 7.520601 8.904564 7.484365 7.674400 5.151178 3.436699 3.905434 2.170185 3.419421 1.093933 2.163896 9.703993 9.105475 6.998636 7.113739 6.808000 8.547967 6.968732 8.669755 9.367182 8.417687 5.496587 5.000749 2.511588 0.000000 0.7414092 0.1006896 0.0964933 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 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 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 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= 11325 NPrTT= 56384 LenC2= 9213 LenP2D= 28976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.03D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1756.44429323928 -1756.34461821767 0.099675021609 -1756.72295483659 -0.378336618915 -1756.74189173844 -0.018936901851 -1756.84989780789 -0.108006069451 -1756.85257859263 -0.002680784743 -1756.85298369462 -0.000405101989 -1756.85314912598 -0.000165431361 -1756.85315555449 -0.000006428505 -1756.85313759633 0.000017958156 -1756.85313782535 -0.000000229017 -1756.85313764516 0.000000180187 -1756.85313813612 -0.000000490965 -1756.85313815126 -0.000000015132 -1756.85313815272 -0.000000001461 -1756.85313815280 -0.000000000080 -1756.85313815280 0.000000000001 -1756.85313815 17 1.751367950924e+03 -7.481442069650e+03 2.304395909325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30934872e-02 1.59386943e+00 -3.85149758e-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 31 32 33 17 17 8 8 8 8 7 7 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 -0.033677968 0.034264162 -0.003513270 -0.046698480 -0.019610604 0.003052253 0.011209853 0.009082042 0.023342439 0.027823058 -0.008959137 0.004199132 0.005392453 0.014334611 -0.022508619 0.000142141 -0.062215548 0.009692741 -0.002635775 -0.004066927 -0.004673398 0.002438059 -0.005514917 0.003064032 -0.007924450 -0.008017620 -0.000432035 0.006666112 -0.009871440 -0.008681589 -0.007121301 -0.006039855 -0.000692453 0.007451756 -0.010868297 0.009354891 0.000363121 0.069693857 -0.009044786 0.014600240 0.011337592 -0.003755191 0.005751576 -0.004144432 0.000442760 0.011978635 -0.014129910 0.001309191 0.021935949 -0.015159160 0.001737042 -0.002124738 -0.002915928 0.000569878 0.028476231 0.003817337 -0.000904864 -0.008990996 -0.000057188 -0.004197135 -0.002462508 -0.002025912 -0.005864482 -0.000412858 0.009902919 -0.001223775 -0.006283703 0.003204278 -0.000054275 -0.000256570 -0.000889824 0.004572608 -0.005056924 0.000776267 0.006918374 -0.003099182 0.003511205 -0.001324768 -0.006912095 0.003273469 0.003696507 -0.000389960 0.001700335 0.000826754 -0.008083003 0.001502133 -0.004667417 0.001884803 -0.001206458 0.000091441 0.000805644 0.003960508 -0.000697733 -0.004076264 0.005540260 -0.000691886 -0.000712855 -0.000207816 0.000057634 0.069693857 0.014178513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1756.87772542354 -1756.87778491516 -0.000059491625 -1756.87778465191 0.000000263257 -1756.87796851507 -0.000183863162 -1756.87796790163 0.000000613437 -1756.87796893781 -0.000001036182 -1756.87796911727 -0.000000179456 -1756.87796914420 -0.000000026934 -1756.87796914480 -0.000000000596 -1756.87796914496 -0.000000000159 -1756.87796914501 -0.000000000054 -1756.87796915 11 1.750440127673e+03 -7.435812784001e+03 2.282240457126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717186 -100.712571 -18.783690 -18.781961 -18.756539 -18.752186 -14.064743 -14.046044 -10.053285 -9.988216 -9.982926 -9.980155 -9.970013 -9.960829 -9.960580 -9.946045 -9.939307 -9.934416 -9.922803 -9.196130 -9.191485 -7.022255 -7.017617 -7.008056 -7.007506 -7.003387 -7.002886 -0.986372 -0.953419 -0.945725 -0.920165 -0.892152 -0.863449 -0.835849 -0.785271 -0.770466 -0.729750 -0.696407 -0.677426 -0.636814 -0.621354 -0.605484 -0.588782 -0.551965 -0.534752 -0.525418 -0.501902 -0.480092 -0.467816 -0.455586 -0.446832 -0.444677 -0.440923 -0.424831 -0.415534 -0.407822 -0.403191 -0.390411 -0.383298 -0.377058 -0.372566 -0.362100 -0.354901 -0.348447 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-0.32068 -1.69046 -1.09743 -0.19441 1.21318 0.63684 -0.29080 -0.46382 -0.39803 0.62815 -0.19086 0.26622 0.94676 0.85270 -2.48658 1.93229 1.53977 1.26629 -1.70199 -0.56516 -0.01314 -0.41217 0.49270 0.18222 -0.03224 -0.00089 -0.00115 0.04739 -0.07203 -0.08856 -0.22527 -0.13599 -0.04754 -0.00632 -0.00986 0.02958 -0.16052 0.00461 0.01078 -0.06479 -0.01567 0.01173 -0.08329 -0.03867 0.01862 0.00256 0.00308 -0.01023 0.01202 -0.04785 -0.02602 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97480 1.00996 1.09228 0.92303 1.79322 1.79186 1.80227 0.22787 0.22812 0.22776 0.80406 0.78566 0.91282 0.76577 0.74251 0.96693 0.74384 1.22401 0.97477 1.01000 1.09203 0.92133 1.78322 1.80155 1.80261 0.22876 0.22725 0.22775 0.67558 0.91012 0.91703 0.58522 0.91319 0.97242 1.13234 0.85951 0.94415 0.90985 1.10719 1.27968 1.05110 0.34667 0.49055 0.32951 1.13234 0.85948 0.94502 0.90992 1.01473 1.13956 1.28601 0.30836 0.36072 0.48249 1.13233 0.85955 0.93988 0.91819 1.35205 1.12285 0.96691 0.53827 0.43463 0.21732 1.13249 0.85920 0.96920 0.86742 1.30543 1.01724 1.06699 0.43552 0.23016 0.39604 1.15923 0.83103 0.82164 0.76809 0.93644 1.02055 1.13135 0.12537 0.25782 0.41288 1.15909 0.83119 0.81744 0.75107 0.95909 0.97999 1.19233 0.13863 0.17835 0.49142 1.17444 0.81387 0.74000 0.46428 0.76295 0.86881 0.90618 -0.02996 -0.02680 0.02609 1.17441 0.81412 0.74121 0.63603 0.95603 0.88344 0.74458 0.22095 0.19726 0.07047 1.17441 0.81415 0.73944 0.64642 0.73944 0.95720 0.88619 0.05272 0.22345 0.16715 1.17442 0.81414 0.74178 0.64725 0.97196 0.84469 0.76481 0.25516 0.11300 0.07449 1.17449 0.81438 0.79286 0.14781 0.84950 0.85514 0.78638 0.11545 0.05071 0.14902 1.17439 0.81413 0.76725 0.29322 0.81978 0.94043 0.81057 -0.10117 -0.23117 0.18493 1.17429 0.81408 0.74412 0.54610 0.89244 0.92924 0.82031 0.09073 0.19944 0.25143 1.17434 0.81410 0.75200 0.55069 0.94068 0.91296 0.77676 0.07463 0.12056 0.23092 1.17445 0.81395 0.74301 0.65615 0.86164 0.84291 0.84204 -0.01820 -0.12351 0.23429 1.17439 0.81406 0.75448 0.53017 0.90844 0.93768 0.76673 -0.06414 0.12899 0.22894 1.17442 0.81399 0.73910 0.67348 0.78350 0.91249 0.86013 -0.00446 -0.07114 0.24222 0.51392 0.23061 0.51424 0.25385 0.51464 0.22951 0.51369 0.28102 0.51234 0.24714 0.51219 0.25771 0.49279 0.20555 0.48382 0.16567 0.47505 0.15317 0.48683 0.15433 0.49681 0.19941 0.51092 0.23774 0.50354 0.18101 0.51029 0.23218 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 Cl O O O O N N 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 -0.016750 -0.010658 -0.450560 -0.438632 -0.481985 -0.279706 -0.464395 -0.498595 0.300122 -0.438501 -0.400572 -0.401682 0.264255 0.527651 -0.462181 -0.347643 -0.026734 -0.179723 -0.123727 0.255473 0.231913 0.255856 0.205285 0.240528 0.230097 0.301661 0.350505 0.371777 0.358839 0.303779 0.251335 0.315444 0.257525 0.00000 6.77982527e-01 9.24672532e-01 -1.14264487e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7233 2.3503 -2.9043 4.1144 -160.5979 -121.4472 -121.9498 4.7041 -12.8657 5.0812 -25.9329 13.2178 12.7152 4.7041 -12.8657 5.0812 249.3745 -28.5425 -43.0375 44.6757 -26.1109 -64.6483 95.5985 -17.2024 -13.4932 23.5904 -12852.3858 -1129.0834 -547.0748 139.1157 -285.5271 65.4319 40.4959 -84.6275 101.4888 -2244.9364 -2044.1769 -319.6725 82.0173 -50.0661 -4.0531 0 -1756.8779691 9.341E-9 4.271E-5 -19.2805075,9.8270956,9.4534119,3.4973979,-9.5653558,3.7777589 C01 [X(C11H14Cl2N2O4)] 0.6779825 0.9246725 -1.1426449 @ -0.000068667 0.000074751 -0.000010074 -0.000108543 -0.000020177 0.000005731 0.000012785 -0.000091206 -0.000042704 0.000064030 0.000058116 0.000002102 0.000047799 0.000013984 -0.000041649 0.000079070 0.000017669 0.000017609 0.000101020 0.000036791 0.000027090 -0.000035121 -0.000014102 0.000048322 -0.000058278 -0.000038807 -0.000050247 -0.000014945 0.000053880 0.000032785 -0.000085651 0.000019714 -0.000008519 -0.000053760 0.000029908 0.000052358 0.000003945 0.000015493 -0.000087782 0.000049864 0.000021840 -0.000026210 -0.000062987 -0.000002385 0.000008924 -0.000005848 -0.000000557 0.000020974 0.000115804 -0.000093390 0.000021298 -0.000053819 0.000030476 -0.000020904 0.000161371 0.000021092 -0.000006948 0.000006875 -0.000023161 0.000002520 -0.000035577 0.000006726 -0.000007371 0.000014756 -0.000022315 0.000032002 0.000009455 0.000016458 -0.000011768 0.000002508 0.000012749 -0.000005893 0.000005336 0.000000986 -0.000009748 -0.000025276 -0.000048139 0.000037149 -0.000017899 -0.000009395 -0.000006426 -0.000026996 -0.000073107 0.000018172 -0.000010945 0.000008439 0.000026055 0.000003749 0.000005376 0.000009424 0.000007068 -0.000000842 -0.000011044 -0.000021255 -0.000005724 -0.000014647 0.000000131 -0.000001143 -0.000000581 295.0346999999998 AuxInfo=1/0/N:16,18,15,10,11,12,14,19,17,13,9,2,1,8,7,3,4,5,6/E:(4,5,6)(16,17,18)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,19.1/rA:33ClClOOOO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s3s9;s4s9;s5s9;s6s7s8;s8;s14;s14;s1s15;s16;s2s17s18;s10;s10;s11;s11;s12;s12;s7;s3;s4;s5;s8;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000267967 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.0346999999998 0 1 AuxInfo=1/0/N:16,18,15,10,11,12,14,19,17,13,9,2,1,8,7,3,4,5,6/E:(4,5,6)(16,17,18)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,19.1/rA:33ClClOOOO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s3s9;s4s9;s5s9;s6s7s8;s8;s14;s14;s1s15;s16;s2s17s18;s10;s10;s11;s11;s12;s12;s7;s3;s4;s5;s8;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3010.inp" -scrdir="/scratch/" chk=000267967-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 000267967 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 35 16 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 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 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| 0.000340 0.000094 0.104143 0.030063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.917861e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1646.2542368362 234 536 234 80 80 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 0 295.0346999999998 AuxInfo=1/0/N:16,18,15,10,11,12,14,19,17,13,9,2,1,8,7,3,4,5,6/E:(4,5,6)(16,17,18)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,19.1/rA:33ClClOOOO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s3s9;s4s9;s5s9;s6s7s8;s8;s14;s14;s1s15;s16;s2s17s18;s10;s10;s11;s11;s12;s12;s7;s3;s4;s5;s8;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.302918 0.000000 9.902856 11.049751 0.000000 10.892398 11.220968 2.816351 0.000000 9.188646 9.997081 4.260319 4.485303 0.000000 7.084145 7.006725 4.863627 4.301819 4.177517 0.000000 7.447621 8.330881 3.040426 3.761202 2.847852 2.359630 0.000000 5.181048 6.066276 5.091359 5.767322 4.543851 2.362992 2.337059 0.000000 8.906331 9.570785 2.504723 2.511199 2.413276 2.905544 1.495319 3.748227 0.000000 9.721255 10.764198 1.475119 2.755235 2.824928 4.372270 2.434866 4.739040 1.552107 0.000000 9.483059 9.778212 2.831336 1.461748 3.818312 2.860702 2.530988 4.360234 1.570618 2.545818 0.000000 9.376003 9.826755 3.832359 3.265275 1.477744 3.305845 2.493241 4.383649 1.541735 2.530478 2.551355 0.000000 6.539145 7.050412 4.255165 4.461736 3.698757 1.266262 1.407807 1.408450 2.534321 3.775170 3.026501 3.189493 0.000000 4.103372 4.648592 6.461119 6.925259 5.700829 2.985810 3.708116 1.419066 5.041200 6.133226 5.478982 5.520987 2.536444 0.000000 2.768016 4.126504 7.322987 8.146130 6.638061 4.385032 4.727301 2.422552 6.163921 7.070950 6.728621 6.678068 3.771328 1.420565 0.000000 4.638355 4.110378 7.212640 7.142651 6.257383 2.898622 4.439078 2.502438 5.536356 6.838202 5.692597 5.845886 3.063126 1.421614 2.453735 0.000000 1.812132 2.818560 8.682593 9.350547 7.870302 5.372717 6.053483 3.720805 7.449221 8.434067 7.912255 7.878798 4.978049 2.451222 1.406275 2.826691 0.000000 4.118827 2.785423 8.590356 8.498320 7.552037 4.255151 5.830989 3.768535 6.941946 8.240648 7.059469 7.191023 4.467044 2.444174 2.811540 1.408206 2.431866 0.000000 2.816302 1.810282 9.256958 9.517649 8.282374 5.331800 6.528792 4.256006 7.795559 8.960875 8.066826 8.112267 5.270008 2.838621 2.445729 2.455662 1.410103 1.410339 0.000000 10.762285 11.692518 2.054375 2.570922 3.052525 5.073339 3.392836 5.727801 2.183873 1.098939 2.870556 2.683830 4.658416 7.096213 8.090539 7.700322 9.436815 9.106613 9.900454 0.000000 9.435174 10.747023 2.137970 3.853930 2.566274 4.812896 2.596296 4.713118 2.202247 1.106366 3.512717 2.870184 3.995769 6.119570 6.895848 6.985839 8.283506 8.356573 8.941961 1.789993 0.000000 9.547568 9.486688 3.920773 2.057908 4.036918 2.540637 3.048402 4.528996 2.211591 3.460138 1.098738 2.610607 3.137352 5.455909 6.806214 5.404800 7.876804 6.713046 7.848013 3.672703 4.350603 0.000000 8.958408 9.300239 2.847397 2.132407 4.571716 2.749100 2.560631 4.008973 2.195034 3.025074 1.107642 3.446223 2.841367 5.066474 6.261533 5.318601 7.421951 6.652495 7.602009 3.579282 3.920551 1.784416 0.000000 8.952702 9.085426 4.658872 3.760794 2.142455 2.701909 2.734206 4.110532 2.175705 3.491659 2.808234 1.107628 2.906974 5.037000 6.279983 5.135470 7.364050 6.421873 7.435468 3.732360 3.842469 2.460588 3.602329 0.000000 10.470925 10.820323 4.051776 2.965474 2.145685 4.132231 3.447797 5.440864 2.175491 2.791061 2.748860 1.108760 4.181145 6.569421 7.760719 6.806164 8.949227 8.140923 9.127350 2.491663 3.295245 2.745817 3.810290 1.811896 0.000000 7.263997 8.483938 3.299649 4.515937 2.606395 3.184952 1.027481 2.497836 2.109634 2.568851 3.432084 2.813141 2.071420 3.878928 4.663969 4.824839 6.035465 6.157064 6.682576 3.554216 2.272584 3.984602 3.521458 3.188306 3.803541 0.000000 9.057087 10.298652 0.991654 3.360070 4.500918 4.508941 2.676200 4.420177 2.650107 2.020690 2.997538 4.120380 3.771576 5.758044 6.536697 6.590232 7.888625 7.932430 8.516459 2.880154 2.449618 4.060071 2.694812 4.803525 4.560310 2.933350 0.000000 10.975448 11.552163 2.102415 0.996823 4.774546 4.793658 3.855002 5.916900 2.739880 2.484795 1.989473 3.765021 4.731797 7.150843 8.270901 7.526749 9.528424 8.896048 9.817806 2.353203 3.569126 2.865514 2.320258 4.414424 3.555674 4.505378 2.738998 0.000000 9.597180 10.272086 5.205418 5.177400 0.988027 4.729986 3.730077 5.188376 3.290879 3.747673 4.566597 2.038326 4.390319 6.211518 7.134287 6.659126 8.284275 7.879220 8.624839 3.812051 3.479285 4.610379 5.389840 2.410237 2.454623 3.483611 5.483531 5.562185 0.000000 5.113633 6.540875 4.872536 6.047438 4.616383 3.235271 2.436459 1.022172 3.931739 4.610521 4.738391 4.689292 2.079660 2.077076 2.533252 3.381792 3.936283 4.520863 4.755374 5.664108 4.403068 5.106335 4.365179 4.631445 5.750051 2.253657 4.129959 6.042918 5.326554 0.000000 2.860787 4.978415 7.098798 8.291901 6.599902 4.913609 4.723606 2.649406 6.212571 6.901531 6.935859 6.811914 4.055999 2.194638 1.095582 3.454439 2.159864 3.906923 3.428901 7.956646 6.592001 7.170638 6.467257 6.579122 7.905853 4.465776 6.280334 8.301379 7.147465 2.312187 0.000000 5.728658 4.964499 6.868976 6.415957 5.887353 2.181745 4.172239 2.754126 5.030404 6.447871 4.996850 5.261973 2.772914 2.177733 3.440967 1.090487 3.917110 2.179373 3.445655 7.213518 6.736987 4.558212 4.705327 4.463073 6.129818 4.738559 6.352031 6.903364 6.268907 3.756288 4.357500 0.000000 4.979877 2.892543 9.276128 8.884469 8.154404 4.693192 6.550153 4.665449 7.520601 8.904564 7.484364 7.674400 5.151178 3.436699 3.905434 2.170185 3.419421 1.093933 2.163896 9.703994 9.105475 6.998636 7.113740 6.808000 8.547967 6.968732 8.669755 9.367183 8.417687 5.496587 5.000749 2.511588 0.000000 C11H14Cl2N2O4 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 0 295.0346999999998 AuxInfo=1/0/N:16,18,15,10,11,12,14,19,17,13,9,2,1,8,7,3,4,5,6/E:(4,5,6)(16,17,18)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,19.1/rA:33ClClOOOO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s3s9;s4s9;s5s9;s6s7s8;s8;s14;s14;s1s15;s16;s2s17s18;s10;s10;s11;s11;s12;s12;s7;s3;s4;s5;s8;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7414092 0.1006896 0.0964933 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= 11325 NPrTT= 56384 LenC2= 9213 LenP2D= 28976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.03D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1756.49613417464 -1755.84659563444 0.649538540196 -1756.50166237140 -0.655066736962 -1756.81776542976 -0.316103058356 -1756.86046036125 -0.042694931493 -1756.87631679243 -0.015856431174 -1756.87745221747 -0.001135425043 -1756.87779558945 -0.000343371980 -1756.87785936840 -0.000063778955 -1756.87786412082 -0.000004752417 -1756.87796980437 -0.000105683552 -1756.87796994269 -0.000000138320 -1756.87797002266 -0.000000079966 -1756.87797037105 -0.000000348388 -1756.87797040733 -0.000000036280 -1756.87797040898 -0.000000001650 -1756.87797040916 -0.000000000179 -1756.87797040923 -0.000000000075 -1756.87797040922 0.000000000012 -1756.87797041 19 1.750440130676e+03 -7.435812521410e+03 2.282240183489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500041. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.43D+02 1.32D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 9.77D+01 2.71D+00. 99 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.21D-01 1.59D-01. 99 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.17D-03 4.59D-03. 78 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.47D-07 4.19D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.36D-11 4.52D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.04D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.136 0.587 158.656 0.567 -2.303 99.982 415.140 5.126 326.138 4.142 -6.725 149.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2233.300S Fri Mar 2 00:26:48 2018 -100.71719 -100.71257 -18.78369 -18.78196 -18.75655 -18.75219 -14.06474 -14.04604 -10.05329 -9.98823 -9.98294 -9.98016 -9.97000 -9.96083 -9.96057 -9.94604 -9.93932 -9.93443 -9.92282 -9.19613 -9.19149 -7.02226 -7.01762 -7.00806 -7.00751 -7.00339 -7.00289 -0.98637 -0.95342 -0.94572 -0.92016 -0.89215 -0.86345 -0.83585 -0.78527 -0.77047 -0.72975 -0.69641 -0.67743 -0.63681 -0.62135 -0.60548 -0.58879 -0.55197 -0.53475 -0.52542 -0.50190 -0.48009 -0.46781 -0.45559 -0.44683 -0.44468 -0.44093 -0.42483 -0.41554 -0.40782 -0.40319 -0.39041 -0.38330 -0.37706 -0.37257 -0.36210 -0.35490 -0.34845 -0.34291 -0.32359 -0.31044 -0.30544 -0.30235 -0.28814 -0.27886 -0.26954 -0.26868 -0.25273 -0.24599 -0.24080 -0.23963 -0.22908 -0.21734 -0.20862 -0.06536 -0.06170 -0.05027 -0.01827 0.00902 0.01171 0.01586 0.02850 0.06442 0.07054 0.08153 0.08809 0.09429 0.10154 0.10691 0.11670 0.13305 0.13414 0.14211 0.14322 0.14668 0.15220 0.15915 0.16100 0.17476 0.18914 0.19269 0.19739 0.20832 0.21676 0.24794 0.24863 0.26017 0.26579 0.27910 0.28423 0.28815 0.29679 0.30407 0.31072 0.31300 0.32606 0.33395 0.34535 0.34688 0.34900 0.35253 0.35596 0.36362 0.36986 0.37868 0.38705 0.39166 0.39370 0.39881 0.40288 0.41849 0.42498 0.45332 0.46433 0.47355 0.48216 0.49289 0.50315 0.50753 0.51631 0.55509 0.57001 0.58959 0.59609 0.60398 0.60754 0.62524 0.63326 0.64256 0.64728 0.65625 0.67382 0.67647 0.68527 0.71148 0.71422 0.72846 0.74548 0.76105 0.77506 0.78438 0.80386 0.81483 0.82273 0.84002 0.85713 0.86732 0.88028 0.89013 0.91375 0.93503 0.94057 0.95177 0.95606 0.97158 0.98467 1.00783 1.01724 1.03006 1.05174 1.06492 1.07371 1.08475 1.09969 1.10994 1.12669 1.16700 1.18555 1.18902 1.23860 1.25998 1.26447 1.30605 1.34320 1.39945 1.43582 1.50941 1.61167 1.65554 1.72557 1.78545 5.84672 5.84952 5.88365 5.88896 5.91167 5.94835 8.74048 8.89749 22.24362 22.37398 22.46581 22.50679 22.55017 22.57883 22.58241 22.61431 22.63693 22.66703 22.75465 31.45966 31.51991 41.46084 41.46295 41.52276 41.55542 217.63630 217.81061 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 Cl O O O O N N 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 -0.016773 -0.010683 -0.450512 -0.438655 -0.482088 -0.279664 -0.464386 -0.498486 0.300287 -0.438712 -0.400668 -0.401359 0.264122 0.527407 -0.462237 -0.347456 -0.026718 -0.179781 -0.123607 0.255520 0.231940 0.255833 0.205294 0.240435 0.229994 0.301638 0.350496 0.371800 0.358839 0.303774 0.251374 0.315472 0.257562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O O O N N C C C C C C C C C C C -0.016773 -0.010683 -0.100016 -0.066855 -0.123249 -0.279664 -0.162749 -0.194712 0.300287 0.048748 0.060459 0.069070 0.264122 0.527407 -0.210863 -0.031984 -0.026718 0.077781 -0.123607 0.00000 -6.69820705e-01 1.13681308e+00 9.37691090e-01 2.69135843e+02 5.87086758e-01 1.58656216e+02 5.66563877e-01 -2.30305561e+00 9.99824875e+01 -2.6178 -0.0023 -0.0022 -0.0019 4.4596 12.1660 21.7727 26.7781 57.1342 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 21.7647 26.7113 57.0935 69.9428 74.8316 84.3686 120.7276 127.5423 151.7083 160.6790 177.6364 189.9724 193.1740 213.4120 259.6150 270.6745 276.6563 312.3107 322.0438 334.5683 357.9742 371.5457 419.8503 435.7765 438.7601 445.7936 458.4863 501.0236 534.7925 570.3502 598.5393 623.3895 655.3990 684.3176 688.2059 693.5733 708.1865 764.0714 790.5194 834.1621 857.6456 861.9336 888.8776 919.8023 938.8535 976.2910 977.5827 982.6531 995.4962 998.3991 1028.4840 1094.4824 1100.3663 1122.0513 1132.0091 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