Gaussian 09 GINC-KIMIK2032 CBGUSER 000223835 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 368.2091999999997 0 1 AuxInfo=1/0/N:22,21,20,15,23,25,24,26,27,28,13,10,16,18,17,19,11,12,14,9,7,8,2,4,3,5,6,1/E:(5,6,7,8)(9,10)(13,14,15,16)(17,18)(21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.1/rA:42OOOOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s9;s9;s10;s1s6s13;s10;s2s11;s3s12;s4s11;s5s12;s13;s15;s20s21;s16;s17;s18;s19;s7s23s25;s8s24s26;s15;s20;s21;s22;s23;s24;s25;s26;s2;s3;s4;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10361.inp" -scrdir="/scratch/" chk=000223835.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223835 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 16 16 16 16 16 16 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 17 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 9 14 16 37 17 38 18 39 19 40 14 27 41 28 42 10 11 12 13 15 16 18 17 19 14 20 21 29 23 24 25 26 22 30 22 31 32 27 33 28 34 27 35 28 36 1.4933 1.4002 1.3634 0.9985 1.362 0.9972 1.3597 0.9941 1.3568 0.9967 1.2002 1.3661 0.9911 1.3616 0.9936 1.5328 1.5048 1.5066 1.4127 1.3859 1.4164 1.4131 1.4157 1.4203 1.4868 1.386 1.4073 1.0884 1.4017 1.4003 1.4059 1.4057 1.4061 1.0899 1.3968 1.0905 1.089 1.3973 1.0868 1.4007 1.0846 1.4016 1.0795 1.4005 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 16 17 18 19 27 28 1 1 1 10 10 11 9 9 13 9 9 16 9 9 17 10 10 14 1 1 6 10 10 21 2 2 11 3 3 12 4 4 11 5 5 12 13 13 22 15 15 22 20 20 21 16 16 27 17 17 28 18 18 27 19 19 28 7 7 23 8 8 24 1 2 3 4 5 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 37 38 39 40 41 42 10 11 12 11 12 12 13 15 15 16 18 18 17 19 19 14 20 20 6 13 13 21 29 29 11 23 23 12 24 24 11 25 25 12 26 26 22 30 30 22 31 31 21 32 32 27 33 33 28 34 34 27 35 35 28 36 36 23 25 25 24 26 26 111.5943 113.5362 112.6039 112.8471 112.6773 112.4691 112.7695 102.8618 109.5053 103.1023 108.8334 116.6885 114.8093 109.1021 130.1444 120.6523 121.9459 122.2519 115.7944 123.2939 120.5967 115.3355 108.7856 121.5337 129.6753 119.3271 107.6301 133.0375 117.9966 121.4939 120.5082 123.4475 113.2549 123.2788 116.4953 119.8214 123.6508 116.792 119.9588 123.2235 116.8994 119.8195 123.2533 117.8741 120.9202 121.2051 121.2423 119.1056 119.6514 120.6867 119.4307 119.8814 117.6728 120.8601 121.4671 117.7089 122.4426 119.8377 117.5072 120.9651 121.5272 117.7434 120.8506 121.3998 115.5697 121.9388 122.4907 115.466 122.2969 122.236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 14 14 14 9 9 37 37 38 38 39 39 40 40 41 41 42 42 1 1 11 11 12 12 1 1 10 10 12 12 1 1 10 10 11 11 9 9 15 15 9 9 13 13 9 9 18 18 9 9 16 16 9 9 19 19 9 9 17 17 10 10 20 20 10 10 14 14 10 10 29 29 2 2 11 11 3 3 12 12 4 4 11 11 5 5 12 12 13 13 30 30 15 15 31 31 16 16 33 33 17 17 34 34 18 18 35 35 19 19 36 36 1 1 1 1 1 2 2 3 3 4 4 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 14 14 16 16 17 17 18 18 19 19 27 27 28 28 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 14 14 14 14 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 10 11 12 6 13 11 23 12 24 11 25 12 26 23 25 24 26 13 15 13 15 13 15 16 18 16 18 16 18 17 19 17 19 17 19 14 20 14 20 21 29 21 29 2 23 2 23 4 25 4 25 3 24 3 24 5 26 5 26 1 6 1 6 22 30 22 30 22 31 22 31 27 33 27 33 28 34 28 34 27 35 27 35 28 36 28 36 21 32 21 32 20 32 20 32 7 25 7 25 8 26 8 26 7 23 7 23 8 24 8 24 -0.7747 -116.3798 120.9714 -177.7654 1.5037 8.444 -173.0913 177.3617 -4.6359 -177.925 3.859 -178.1747 3.6805 -179.4869 0.1996 179.4552 -0.9181 -0.2947 -176.5787 115.7926 -60.4914 -112.3209 71.3951 -163.2898 17.7672 84.9742 -93.9687 -47.9056 133.1515 -95.4269 74.0209 16.4618 -174.0904 145.5432 -45.009 1.1873 -178.0478 177.8858 -1.3493 177.2102 -2.3841 1.2926 -178.3018 -2.1163 179.571 176.8909 -1.4219 2.92 -178.9277 -176.0838 2.0686 -9.0635 173.0184 -179.0192 3.0628 8.9279 -172.9968 179.1771 -2.7477 -1.6707 177.4574 177.4822 -3.3897 0.4819 -179.7913 -178.5772 1.1496 -0.4433 179.8546 179.1552 -0.5469 -178.541 1.4879 -0.0733 179.9556 179.8875 1.0861 -2.2602 178.9384 176.9152 -2.8256 -1.1811 179.078 179.6857 -1.1998 1.6642 -179.2213 0.3754 179.9645 -179.3505 0.2386 -0.3986 -179.9858 179.3019 -0.2854 -179.2408 1.0746 0.7301 -178.9545 -179.3893 0.9838 -0.5554 179.8177 179.8588 -0.4765 -0.402 179.2628 179.6925 -0.706 0.5831 -179.8153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 16842 LenP2D= 53280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.87D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00788 0.01190 0.01323 0.01371 0.01459 0.01632 0.01674 0.01743 0.01770 0.01999 0.02009 0.02031 0.02034 0.02042 0.02043 0.02059 0.02072 0.02073 0.02077 0.02080 0.02085 0.02096 0.02100 0.02105 0.02132 0.02144 0.02161 0.02168 0.02186 0.02199 0.02217 0.02243 0.02277 0.02600 0.04516 0.04644 0.05980 0.08499 0.11939 0.15027 0.15289 0.15530 0.15985 0.15996 0.15997 0.15998 0.15999 0.16000 0.16000 0.16003 0.16006 0.16011 0.16049 0.16202 0.20983 0.21943 0.22441 0.23030 0.23473 0.23501 0.23657 0.24126 0.24339 0.24750 0.24780 0.24892 0.24938 0.24992 0.25008 0.25195 0.25370 0.27512 0.28524 0.29347 0.31963 0.32601 0.33883 0.34763 0.34832 0.34938 0.35038 0.35179 0.35434 0.35906 0.36076 0.37455 0.38221 0.39004 0.40375 0.41619 0.41814 0.42127 0.42776 0.44278 0.44454 0.44600 0.44863 0.45029 0.45455 0.45592 0.45756 0.46428 0.46786 0.47732 0.47839 0.48162 0.48439 0.48809 0.48832 0.48937 0.49281 0.51221 0.51940 0.52293 0.52796 0.53077 0.53524 0.65768 0.98441 RFO step: Lambda=-3.63247181D-07. 1 2 3 0.00124753 0.00000105 0.00000000 0.00000107 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.88611 2.68832 2.65056 1.89466 2.63986 1.87035 2.65230 1.86835 2.62836 1.86925 2.35204 2.65776 1.86893 2.64293 1.86916 2.90605 2.91571 2.92070 2.65759 2.65783 2.70255 2.68539 2.70273 2.71290 2.80318 2.66338 2.67073 2.06880 2.66331 2.66881 2.67319 2.66806 2.66704 2.06907 2.68741 2.07111 2.07039 2.65334 2.06231 2.65674 2.06909 2.66981 2.07649 2.66792 2.07476 1.92613 1.91616 1.93487 1.93581 1.94841 1.93420 1.94596 1.79117 1.94306 1.77342 1.87284 2.06566 2.00276 1.91119 2.26080 2.10550 2.12464 2.12708 2.02561 2.17779 2.06136 2.01213 1.91597 2.12683 2.23960 2.12565 1.87997 2.27756 2.06022 2.11642 2.10650 2.14203 2.00117 2.13957 2.06144 2.08011 2.14149 2.05864 2.08899 2.13505 2.03798 2.10019 2.14491 2.05690 2.09704 2.12913 2.11554 2.08507 2.08256 2.10038 2.09584 2.08682 2.07932 2.09212 2.11174 2.08517 2.12028 2.07767 2.07962 2.09457 2.10876 2.07755 2.09650 2.10911 2.04109 2.13770 2.10431 2.03542 2.14511 2.10265 -0.01094 -2.00938 2.13371 -3.11392 0.02218 0.21870 -2.95326 3.11154 -0.04776 -3.09734 0.07769 -3.10070 0.05615 -3.13962 -0.01214 3.13414 -0.00810 -0.00508 -3.03062 2.04395 -0.98159 -1.93904 1.31860 -2.59775 0.66448 1.73836 -1.28259 -0.59583 2.66641 -1.75012 1.10948 0.19372 3.05332 2.43452 -0.98907 0.01870 -3.08368 3.05632 -0.04607 3.05998 -0.09239 0.04559 -3.10678 0.01170 -3.09714 3.03928 -0.06957 0.00190 3.10911 -3.02550 0.08171 -0.21697 2.94301 -3.08365 0.07633 0.20045 -2.95683 3.08649 -0.07080 -0.02563 3.10983 3.07352 -0.07421 0.01448 3.13956 -3.08009 0.04500 -0.01591 3.13184 3.13640 0.00096 -3.09491 0.04543 0.01637 -3.12647 3.11338 -0.01582 -0.04678 3.10721 3.06566 -0.05310 -0.04097 3.12345 -3.12237 0.01167 0.03546 -3.11369 0.01545 3.13892 -3.10931 0.01416 -0.01471 -3.13827 3.12074 -0.00282 -3.12665 0.02878 0.01621 -3.11155 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0.00198 0.00140 0.00208 0.00019 0.00006 -0.00030 -0.00048 -0.00059 -0.00044 -0.00059 -0.00043 -0.00053 -0.00038 0.00086 0.00090 0.00083 0.00087 0.00079 0.00082 -0.00015 0.00066 -0.00024 0.00056 -0.00005 0.00075 0.00042 0.00017 0.00027 0.00003 -0.00017 -0.00030 0.00000 -0.00013 -0.00032 0.00030 -0.00036 0.00026 0.00052 0.00005 0.00053 0.00006 0.00038 0.00049 -0.00040 -0.00029 0.00022 -0.00048 0.00099 0.00028 -0.00004 0.00003 0.00022 0.00029 -0.00001 0.00010 -0.00030 -0.00019 -0.00004 -0.00001 0.00008 0.00012 0.00026 0.00030 -0.00031 -0.00026 0.00014 0.00004 0.00003 -0.00006 -0.00079 -0.00022 -0.00031 0.00026 -0.00075 -0.00026 -0.00002 0.00047 -0.00004 -0.00003 -0.00014 -0.00014 0.00006 0.00005 0.00003 0.00002 -0.00006 0.00006 -0.00011 0.00001 0.00008 0.00026 0.00018 0.00035 0.00037 0.00025 -0.00020 -0.00033 -0.00007 -0.00026 -0.00056 -0.00075 0.00033 -0.00042 -0.00023 -0.00025 0.00006 0.00006 -0.00012 0.00001 0.00013 0.00006 0.00003 -0.00016 0.00003 -0.00006 0.00004 -0.00012 -0.00016 -0.00029 0.00005 -0.00023 -0.00006 0.00020 0.00000 -0.00022 -0.00009 -0.00017 0.00014 -0.00001 0.00003 0.00000 -0.00008 0.00002 0.00012 -0.00002 -0.00020 -0.00001 -0.00003 -0.00007 -0.00001 0.00004 -0.00002 -0.00003 -0.00006 -0.00008 -0.00007 -0.00004 0.00007 -0.00021 0.00007 -0.00015 0.00003 -0.00005 -0.00004 0.00000 -0.00008 0.00020 -0.00011 0.00001 -0.00004 0.00005 -0.00002 0.00026 -0.00014 -0.00024 0.00005 0.00012 -0.00003 -0.00001 0.00007 -0.00006 0.00002 0.00013 -0.00015 -0.00003 0.00018 -0.00015 0.00015 -0.00024 0.00009 0.00007 -0.00003 -0.00004 -0.00001 -0.00015 0.00015 -0.00002 -0.00014 0.00014 -0.00004 -0.00004 0.00008 0.00005 -0.00016 0.00011 -0.00003 -0.00001 0.00004 0.00005 -0.00022 0.00017 0.00000 -0.00002 0.00002 -0.00004 -0.00005 0.00008 -0.00011 -0.00006 0.00018 0.00000 0.00004 -0.00004 -0.00006 0.00003 0.00003 0.00067 0.00046 0.00049 -0.00005 -0.00056 -0.00221 -0.00261 -0.00188 -0.00215 0.00194 0.00235 0.00180 0.00261 0.00041 0.00000 -0.00037 -0.00054 -0.00053 -0.00048 -0.00047 -0.00041 -0.00036 -0.00030 0.00052 0.00175 0.00045 0.00169 0.00042 0.00166 0.00036 0.00100 0.00022 0.00085 0.00041 0.00105 0.00023 0.00008 0.00018 0.00003 -0.00006 -0.00007 0.00000 -0.00001 0.00045 0.00089 -0.00072 -0.00028 -0.00031 -0.00074 0.00083 0.00040 0.00058 0.00085 -0.00006 0.00021 -0.00002 -0.00085 0.00057 -0.00027 0.00020 -0.00036 0.00037 -0.00019 -0.00003 -0.00006 -0.00021 -0.00024 -0.00005 -0.00005 -0.00004 -0.00004 0.00042 0.00033 0.00002 -0.00007 0.00016 0.00008 -0.00012 -0.00019 -0.00068 -0.00022 -0.00025 0.00021 -0.00065 -0.00002 0.00021 0.00084 -0.00001 0.00006 0.00002 0.00009 0.00005 -0.00002 0.00005 -0.00002 -0.00023 0.00016 -0.00014 0.00025 -0.00012 0.00005 -0.00005 0.00012 0.00036 -0.00005 -0.00010 -0.00052 0.00009 -0.00009 -0.00054 -0.00073 2.88644 2.68790 2.65034 1.89441 2.63991 1.87040 2.65218 1.86836 2.62849 1.86931 2.35206 2.65760 1.86896 2.64287 1.86920 2.90594 2.91555 2.92041 2.65765 2.65759 2.70250 2.68559 2.70272 2.71269 2.80309 2.66322 2.67088 2.06879 2.66333 2.66881 2.67311 2.66807 2.66716 2.06905 2.68721 2.07110 2.07036 2.65327 2.06229 2.65679 2.06907 2.66978 2.07643 2.66784 2.07469 1.92609 1.91622 1.93466 1.93588 1.94826 1.93423 1.94591 1.79113 1.94307 1.77334 1.87304 2.06555 2.00277 1.91116 2.26085 2.10548 2.12490 2.12693 2.02538 2.17785 2.06149 2.01211 1.91596 2.12690 2.23954 2.12566 1.88010 2.27741 2.06019 2.11659 2.10635 2.14217 2.00092 2.13966 2.06151 2.08008 2.14145 2.05863 2.08884 2.13520 2.03796 2.10005 2.14505 2.05685 2.09700 2.12921 2.11559 2.08491 2.08267 2.10035 2.09583 2.08686 2.07937 2.09190 2.11191 2.08517 2.12025 2.07769 2.07959 2.09452 2.10884 2.07743 2.09644 2.10929 2.04108 2.13774 2.10427 2.03536 2.14514 2.10268 -0.01027 -2.00892 2.13420 -3.11398 0.02162 0.21649 -2.95586 3.10966 -0.04991 -3.09540 0.08004 -3.09890 0.05876 -3.13921 -0.01214 3.13377 -0.00864 -0.00562 -3.03110 2.04348 -0.98200 -1.93940 1.31830 -2.59724 0.66624 1.73881 -1.28090 -0.59541 2.66807 -1.74976 1.11048 0.19393 3.05417 2.43493 -0.98802 0.01893 -3.08361 3.05650 -0.04604 3.05992 -0.09246 0.04559 -3.10679 0.01215 -3.09626 3.03856 -0.06985 0.00159 3.10837 -3.02468 0.08211 -0.21639 2.94386 -3.08371 0.07654 0.20043 -2.95769 3.08705 -0.07106 -0.02542 3.10947 3.07389 -0.07440 0.01445 3.13951 -3.08030 0.04476 -0.01595 3.13178 3.13636 0.00091 -3.09450 0.04576 0.01638 -3.12654 3.11354 -0.01573 -0.04689 3.10702 3.06498 -0.05332 -0.04122 3.12366 -3.12302 0.01165 0.03567 -3.11285 0.01545 3.13899 -3.10929 0.01425 -0.01467 -3.13830 3.12079 -0.00284 -3.12687 0.02894 0.01606 -3.11130 -3.13607 0.00633 -0.00649 3.13590 3.13958 -0.01704 -0.02550 3.10106 3.14152 -0.00093 0.00690 -3.13555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000029 0.005392 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.397629e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 17 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 9 14 16 37 17 38 18 39 19 40 14 27 41 28 42 10 11 12 13 15 16 18 17 19 14 20 21 29 23 24 25 26 22 30 22 31 32 27 33 28 34 27 35 28 36 1.5273 1.4226 1.4026 1.0026 1.397 0.9897 1.4035 0.9887 1.3909 0.9892 1.2446 1.4064 0.989 1.3986 0.9891 1.5378 1.5429 1.5456 1.4063 1.4065 1.4301 1.421 1.4302 1.4356 1.4834 1.4094 1.4133 1.0948 1.4094 1.4123 1.4146 1.4119 1.4113 1.0949 1.4221 1.096 1.0956 1.4041 1.0913 1.4059 1.0949 1.4128 1.0988 1.4118 1.0979 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 16 17 18 19 27 28 1 1 1 10 10 11 9 9 13 9 9 16 9 9 17 10 10 14 1 1 6 10 10 21 2 2 11 3 3 12 4 4 11 5 5 12 13 13 22 15 15 22 20 20 21 16 16 27 17 17 28 18 18 27 19 19 28 7 7 23 8 8 24 1 2 3 4 5 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 37 38 39 40 41 42 10 11 12 11 12 12 13 15 15 16 18 18 17 19 19 14 20 20 6 13 13 21 29 29 11 23 23 12 24 24 11 25 25 12 26 26 22 30 30 22 31 31 21 32 32 27 33 33 28 34 34 27 35 35 28 36 36 23 25 25 24 26 26 110.3594 109.7877 110.86 110.9136 111.6359 110.8217 111.4951 102.6265 111.3294 101.6096 107.3058 118.3536 114.7494 109.5033 129.5344 120.6361 121.7329 121.8727 116.0591 124.7784 118.1074 115.2868 109.7771 121.8585 128.3195 121.7905 107.7141 130.4945 118.0419 121.2617 120.6935 122.7292 114.6583 122.5886 118.1121 119.1814 122.6983 117.9516 119.6901 122.3292 116.7675 120.3319 122.8945 117.8514 120.1516 121.9899 121.2116 119.4657 119.3218 120.3431 120.0829 119.5659 119.1365 119.8694 120.994 119.4717 121.4829 119.0416 119.1537 120.0101 120.8231 119.0348 120.1204 120.8434 116.9457 122.4813 120.568 116.621 122.9059 120.4731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 14 14 14 9 9 37 37 38 38 39 39 40 40 41 41 42 42 1 1 11 11 12 12 1 1 10 10 12 12 1 1 10 10 11 11 9 9 15 15 9 9 13 13 9 9 18 18 9 9 16 16 9 9 19 19 9 9 17 17 10 10 20 20 10 10 14 14 10 10 29 29 2 2 11 11 3 3 12 12 4 4 11 11 5 5 12 12 13 13 30 30 15 15 31 31 16 16 33 33 17 17 34 34 18 18 35 35 19 19 36 1 1 1 1 1 2 2 3 3 4 4 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 14 14 16 16 17 17 18 18 19 19 27 27 28 28 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 14 14 14 14 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 10 11 12 6 13 11 23 12 24 11 25 12 26 23 25 24 26 13 15 13 15 13 15 16 18 16 18 16 18 17 19 17 19 17 19 14 20 14 20 21 29 21 29 2 23 2 23 4 25 4 25 3 24 3 24 5 26 5 26 1 6 1 6 22 30 22 30 22 31 22 31 27 33 27 33 28 34 28 34 27 35 27 35 28 36 28 36 21 32 21 32 20 32 20 32 7 25 7 25 8 26 8 26 7 23 7 23 8 24 8 -0.6268 -115.1292 122.2523 -178.4147 1.2708 12.5304 -169.2091 178.2783 -2.7366 -177.4647 4.4515 -177.6573 3.2174 -179.8869 -0.6957 179.5731 -0.4642 -0.2913 -173.642 117.1096 -56.241 -111.0989 75.5504 -148.8402 38.0722 99.6009 -73.4868 -34.1383 152.774 -100.2746 63.5685 11.0992 174.9423 139.4876 -56.6694 1.0716 -176.6821 175.1141 -2.6397 175.324 -5.2935 2.6119 -178.0057 0.6705 -177.4531 174.1378 -3.9858 0.1088 178.1389 -173.3485 4.6815 -12.4312 168.6218 -176.6799 4.3731 11.4849 -169.4141 176.8427 -4.0563 -1.4683 178.1801 176.0998 -4.2517 0.8294 179.8836 -176.4761 2.5781 -0.9115 179.441 179.7024 0.0548 -177.3255 2.6031 0.9377 -179.1337 178.3835 -0.9062 -2.6803 178.0301 175.6494 -3.0425 -2.3474 178.9606 -178.8984 0.6686 2.0316 -178.4014 0.8855 179.847 -178.1503 0.8112 -0.843 -179.8099 178.8051 -0.1618 -179.1436 1.6488 0.9286 -178.2789 -179.6764 0.3598 -0.3693 179.667 179.8639 -0.9735 -1.4551 177.7075 179.9902 -0.0484 0.4264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2091999999997 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0.52578 0.76335 0.94242 0.91643 0.24559 0.11983 -0.02643 1.17419 0.81410 0.73684 0.56311 0.88743 0.88581 0.91184 0.15834 0.24229 0.20469 1.17415 0.81412 0.73176 0.56709 0.91772 0.89437 0.88446 0.15205 0.22037 0.27652 1.17414 0.81414 0.72739 0.55174 0.90310 0.89805 0.90263 0.20615 0.27432 0.22760 1.17413 0.81413 0.72701 0.56962 0.89811 0.91091 0.89618 0.18338 0.21685 0.29866 1.17443 0.81397 0.77941 0.28317 0.81029 0.81698 0.92264 -0.02673 0.07809 -0.04705 1.17443 0.81393 0.78165 0.28322 0.81311 0.89839 0.83484 -0.03940 -0.08073 0.12668 0.51869 0.22973 0.51493 0.22110 0.51835 0.25044 0.51863 0.24950 0.50875 0.21537 0.51167 0.23346 0.51897 0.26054 0.51758 0.25534 0.47291 0.15690 0.47390 0.15499 0.48008 0.16071 0.47677 0.15792 0.48387 0.16318 0.48012 0.15671 -1.2265 2.9720 -0.6827 3.2868 -132.3327 -139.0440 -165.7691 -8.2827 16.6358 27.7218 13.3825 6.6713 -20.0539 -8.2827 16.6358 27.7218 82.7824 35.7363 -19.5213 -73.7114 27.1115 78.3258 11.6946 17.1567 21.1478 -14.7370 -4556.0607 -3740.8478 -1743.7828 149.5327 368.7540 -340.3361 243.9016 119.1644 113.2337 -1397.9235 -1082.5911 -1011.7292 170.2861 -26.4890 -32.3282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:22,21,20,15,23,25,24,26,27,28,13,10,16,18,17,19,11,12,14,9,7,8,2,4,3,5,6,1/E:(5,6,7,8)(9,10)(13,14,15,16)(17,18)(21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.1/rA:42OOOOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s9;s9;s10;s1s6s13;s10;s2s11;s3s12;s4s11;s5s12;s13;s15;s20s21;s16;s17;s18;s19;s7s23s25;s8s24s26;s15;s20;s21;s22;s23;s24;s25;s26;s2;s3;s4;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.387599 0.000000 3.790248 4.111585 0.000000 2.656679 4.894871 5.667308 0.000000 2.926430 3.372323 4.828023 4.248356 0.000000 2.332059 6.602710 4.987716 3.524743 5.107570 0.000000 6.558925 4.760661 8.243805 4.906490 5.773664 8.287912 0.000000 6.102697 5.758002 4.808643 8.443307 4.898323 7.654173 10.023514 0.000000 1.527265 3.002954 2.982616 2.894495 2.804923 3.606667 5.810506 5.801312 0.000000 2.392536 3.766265 2.701401 3.188908 4.341620 3.579116 6.405176 6.706001 1.537818 0.000000 2.535229 2.486301 4.262596 2.420541 2.801906 4.586151 4.268668 6.688274 1.542927 2.481362 0.000000 2.381464 2.793894 2.424844 4.343474 2.407078 4.460084 6.609880 4.274156 1.545566 2.647867 2.601174 0.000000 2.346989 5.101789 3.401400 3.165592 5.011251 2.479397 7.278989 7.350910 2.405566 1.406337 3.433622 3.524269 0.000000 1.422595 5.421111 3.991797 2.874201 4.347926 1.244644 7.392640 7.017270 2.422416 2.364304 3.485185 3.416121 1.483380 0.000000 3.777165 3.787578 2.948628 4.083562 5.334238 4.860678 6.453958 7.333286 2.663934 1.406462 3.151943 3.510104 2.443725 3.697240 0.000000 3.819825 1.402619 4.657040 3.698742 3.109599 5.974464 3.689655 6.636990 2.597509 3.436200 1.430130 3.046278 4.632188 4.839990 3.657374 0.000000 3.371508 3.556465 1.396952 5.510008 3.683196 4.996799 7.833679 3.686228 2.637436 3.106441 3.858781 1.430222 3.888284 4.025071 3.691472 4.166192 0.000000 2.982081 3.732326 5.452014 1.403536 3.625308 4.554760 3.745499 7.963437 2.591427 3.189251 1.421046 3.883863 3.736878 3.659529 3.855175 2.418718 5.154459 0.000000 2.924427 3.157084 3.700759 4.844673 1.390868 5.067944 6.648514 3.736716 2.557427 3.945234 3.137138 1.435606 4.694504 4.219186 4.865575 3.384059 2.420863 4.290887 0.000000 3.719402 6.207811 4.142477 4.084430 6.417701 3.170428 8.160582 8.466845 3.754218 2.461015 4.645786 4.818507 1.409403 2.603742 2.867529 5.763651 4.951242 4.785392 6.059106 0.000000 4.737701 5.157460 3.748620 4.814615 6.661335 5.236563 7.418229 8.440519 3.900340 2.417534 4.418919 4.787754 2.788333 4.255136 1.413292 4.990648 4.776042 4.859450 6.178587 2.458079 0.000000 4.721507 6.216993 4.271316 4.825363 7.125004 4.554834 8.218364 8.950856 4.328493 2.811613 5.037944 5.325718 2.415962 3.839512 2.470390 5.901199 5.312074 5.263117 6.685157 1.411338 1.422115 0.000000 4.978859 2.367086 6.025483 4.217214 4.029631 7.036036 2.395661 7.789545 3.905131 4.632137 2.490532 4.431474 5.759277 5.963035 4.690449 1.409361 5.557418 2.816191 4.578990 6.795689 5.896550 6.845413 0.000000 4.471294 4.363278 2.422776 6.769076 4.200755 6.004617 8.832632 2.386346 3.928898 4.515146 5.051227 2.494467 5.208181 5.183891 5.050060 5.182933 1.412272 6.372948 2.810109 6.231804 6.083073 6.603755 6.511437 0.000000 4.361245 4.207030 6.671097 2.436756 4.436033 5.865815 2.471474 8.956568 3.902568 4.456522 2.484045 5.050508 5.065330 5.043550 4.857330 2.809048 6.342501 1.414591 5.287854 5.987544 5.795943 6.308222 2.446453 7.504574 0.000000 4.140304 4.047437 4.213414 6.233829 2.431318 6.061704 7.793175 2.468719 3.876785 5.135593 4.520972 2.501189 5.840365 5.335883 5.973220 4.576048 2.816728 5.691392 1.411875 7.151771 7.248963 7.762420 5.695045 2.445989 6.629886 0.000000 5.184228 3.664002 6.902951 3.719943 4.591187 6.980129 1.406427 8.863313 4.405316 5.043995 2.863421 5.257509 5.933949 6.037578 5.207540 2.425849 6.497443 2.438088 5.391499 6.889998 6.257428 7.026407 1.404087 7.549356 1.412802 6.614837 0.000000 4.774457 4.567721 3.704962 7.068043 3.710129 6.467850 8.809619 1.398580 4.404668 5.354263 5.311560 2.877219 6.043540 5.736652 6.037624 5.347246 2.434078 6.590061 2.433399 7.214154 7.196136 7.715226 6.565627 1.405888 7.621064 1.411804 7.594499 0.000000 4.337124 3.078315 3.143078 4.580588 5.291056 5.760393 6.032477 7.173290 2.965646 2.185114 3.135056 3.545104 3.441805 4.546266 1.094760 3.184488 3.728366 4.013122 4.808279 3.962230 2.185276 3.463301 4.133005 4.987950 4.816455 5.850941 4.861415 5.914516 0.000000 4.219756 7.207854 4.977400 4.554571 7.076962 3.005819 8.947254 9.098390 4.577174 3.447301 5.490573 5.620191 2.176112 2.887683 3.961996 6.701714 5.742271 5.479363 6.768975 1.094906 3.462651 2.197267 7.711750 6.945654 6.672602 7.822684 7.696607 7.888752 5.056636 0.000000 5.778989 5.585352 4.404139 5.707614 7.503911 6.326465 7.752301 9.083406 4.819829 3.413412 5.183425 5.604998 3.884222 5.349631 2.173118 5.530987 5.497657 5.626991 6.993310 3.444199 1.095986 2.179484 6.302013 6.732205 6.399595 8.014291 6.706678 7.889241 2.511258 4.363952 0.000000 5.754004 7.236261 5.171178 5.723436 8.216744 5.317475 9.060759 9.902126 5.422893 3.907054 6.094908 6.399461 3.416621 4.763495 3.454891 6.929215 6.300718 6.232389 7.767056 2.177696 2.181820 1.095603 7.807850 7.542777 7.201186 8.816657 7.933271 8.706242 4.358050 2.540669 2.499434 0.000000 5.928895 2.559688 6.548349 5.307616 4.660661 8.051630 2.622817 7.983970 4.767173 5.471070 3.470367 5.055403 6.686690 6.950445 5.368428 2.170089 6.053363 3.907273 5.116020 7.697456 6.564482 7.634202 1.091327 6.867893 3.440465 6.054698 2.177288 6.864601 4.638564 8.656195 6.840831 8.572592 0.000000 5.365691 5.190490 2.680551 7.677156 5.295555 6.667378 9.778890 2.580798 4.823734 5.165337 6.000432 3.488011 5.790061 5.897314 5.538324 6.103402 2.192820 7.326007 3.904899 6.642491 6.406837 6.905776 7.426377 1.094914 8.472898 3.430280 8.502550 2.160989 5.479220 7.324419 6.961261 7.751846 7.729750 0.000000 5.000669 5.305005 7.588718 2.673414 5.289381 6.172067 2.742019 9.936734 4.773509 5.212339 3.471718 6.010563 5.606443 5.514944 5.630565 3.907654 7.307998 2.182513 6.226178 6.398401 6.405583 6.763993 3.444896 8.491620 1.098831 7.572223 2.189597 8.599729 5.695513 6.957888 7.000934 7.570875 4.354425 9.462405 0.000000 4.856878 4.704331 5.311194 6.806077 2.677034 6.744091 8.042643 2.744289 4.733538 6.092664 5.179053 3.487819 6.760771 6.118079 6.965874 5.156459 3.914567 6.232339 2.180497 8.106411 8.268998 8.772077 6.105851 3.444510 7.041295 1.097915 6.968481 2.188149 6.814050 8.738107 9.040871 9.836554 6.398058 4.339265 7.937930 0.000000 3.858188 1.002612 3.245391 4.898666 3.020332 6.051577 5.597690 4.918423 2.504943 3.335200 2.539302 1.917771 4.623460 4.886017 3.538346 1.981091 2.566942 3.937217 2.440529 5.777029 4.926996 5.887195 3.214596 3.380008 4.695131 3.290631 4.396510 3.675041 2.990784 6.748821 5.458572 6.930146 3.533353 4.231485 5.780354 4.096020 0.000000 4.669141 4.881386 0.989745 6.630599 5.627745 5.661990 9.169945 4.731714 3.961348 3.621194 5.242824 3.263670 4.180511 4.775199 3.722019 5.562420 1.978822 6.441514 4.398125 4.733684 4.306073 4.770617 6.915124 2.457903 7.653521 4.652519 7.846914 3.856448 3.875923 5.487843 4.832147 5.543803 7.365462 2.283986 8.574760 5.733660 4.004088 0.000000 3.552599 5.687383 6.642039 0.988689 4.989671 4.076599 4.865445 9.363036 3.878981 4.108385 3.257868 5.310677 3.969339 3.648709 4.897128 4.401292 6.496767 1.984463 5.723495 4.701287 5.493904 5.419226 4.664417 7.745008 2.477396 7.101789 3.881651 7.998251 5.384008 5.039432 6.328410 6.214489 5.740457 8.661273 2.281059 7.600284 5.785650 7.601067 0.000000 3.756017 4.077595 5.641446 5.026573 0.989166 5.790843 6.192015 4.878943 3.786313 5.322173 3.722325 3.257877 5.938544 5.161074 6.317118 3.887868 4.399505 4.419474 1.981791 7.347849 7.647965 8.097033 4.621363 4.664599 5.071653 2.487357 5.144477 3.889230 6.240557 7.959439 8.485449 9.186721 5.136950 5.739871 5.857039 2.301043 3.778997 6.373195 5.677942 0.000000 6.840674 5.590389 8.843925 4.887361 6.283171 8.367863 0.988995 10.744009 6.262062 6.800168 4.737322 7.200205 7.522016 7.574263 6.913051 4.408156 8.468439 3.933267 7.246332 8.337792 7.778751 8.452335 3.235363 9.519337 2.530882 8.441989 1.986203 9.502100 6.613303 9.039308 8.141603 9.247423 3.593064 10.484045 2.378011 8.675291 6.368485 9.794733 4.647240 6.687097 0.000000 6.467552 6.102222 5.638180 8.739316 4.899597 8.072166 10.108564 0.989117 6.255058 7.311363 7.009177 4.758790 7.952124 7.486759 8.009892 6.915970 4.416110 8.224776 3.940307 9.139025 9.180047 9.689215 7.973263 3.233693 9.140019 2.541854 9.010860 1.986998 7.828841 9.752396 9.851774 10.671647 8.134423 3.555132 10.096024 2.394391 5.344540 5.648038 9.616314 4.680901 10.818327 0.000000 0.2202445 0.1768932 0.1289600 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= 298 298 299 299 299 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 16744 LenP2D= 52754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.94D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 300 300 300 300 300 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1370.10472037498 -1370.27338917055 -0.168668795566 -1370.41295686452 -0.139567693972 -1368.97528449210 1.437672372418 -1370.43843942889 -1.463154936791 -1370.58492318749 -0.146483758599 -1370.59388036277 -0.008957175276 -1370.59516007797 -0.001279715199 -1370.59543192680 -0.000271848832 -1370.59545430870 -0.000022381904 -1370.59532027439 0.000134034317 -1370.59533015166 -0.000009877274 -1370.59532285868 0.000007292986 -1370.59533148702 -0.000008628346 -1370.59533181801 -0.000000330989 -1370.59533182153 -0.000000003522 -1370.59533182210 -0.000000000563 -1370.59533182225 -0.000000000158 -1370.59533182220 0.000000000050 -1370.59533182 19 1.365812074400e+03 -8.687247909656e+03 3.211951718399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.82528244e-01 1.16925884e+00 -2.68588945e-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 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 8 8 6 6 6 6 6 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 -0.015144097 0.010069808 0.000707474 -0.031032378 -0.000030495 -0.022811397 -0.013214919 -0.029642803 -0.012990517 0.014120923 -0.021300419 0.030562139 0.022891409 0.017743593 0.017903107 -0.004569016 -0.041012457 0.061341368 0.030565406 0.017063756 -0.003358258 -0.027564290 0.020733913 0.002110969 -0.002744962 -0.009509198 0.000743363 0.001703007 -0.003001167 0.014020635 0.015516069 0.008789695 -0.002454580 -0.007506695 0.010531720 -0.007830160 0.001132682 0.018665817 0.003428870 0.003251783 0.023911494 -0.050570974 0.004805926 0.000837209 -0.009756560 0.013732020 -0.001192047 0.009161924 -0.001794820 0.011206710 0.001995415 0.001652386 0.007289231 -0.011304793 -0.010663056 -0.002225229 -0.007776743 0.000188771 -0.013082276 0.000788189 0.001189939 0.007825979 -0.011710840 -0.000799063 -0.013295347 0.004991140 -0.000428357 -0.003885424 0.005472184 0.005986529 0.003267756 0.004336324 -0.011395809 0.001176260 -0.008264897 0.001553422 -0.011800456 -0.003358015 -0.008625440 -0.003078994 -0.000389026 0.006440774 -0.006139602 -0.001248269 0.000576104 0.002025282 -0.003805579 0.000159590 -0.002308237 0.002827484 0.000334573 -0.000985192 -0.003651597 0.000394549 -0.004158451 -0.001994461 0.000137597 0.001371362 -0.001845162 -0.005405942 -0.001998433 -0.002435500 0.009385146 -0.001593961 0.007871537 -0.000140493 0.010235200 0.004368504 0.003176535 0.004000123 0.003330081 0.006198027 0.002834932 0.002498097 -0.002508840 0.001078826 -0.003675538 0.000962005 -0.006371394 -0.003032555 -0.002141506 0.000245796 -0.002021634 -0.000375488 -0.004292879 -0.002171749 0.061341368 0.012821534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1370.62142510034 -1370.62154617784 -0.000121077497 -1370.62154343611 0.000002741735 -1370.62154742373 -0.000003987626 -1370.62145667099 0.000090752739 -1370.62146017510 -0.000003504111 -1370.62145461386 0.000005561245 -1370.62146175826 -0.000007144401 -1370.62146197194 -0.000000213684 -1370.62146197316 -0.000000001221 -1370.62146197341 -0.000000000247 -1370.62146197346 -0.000000000045 -1370.62146197355 -0.000000000092 -1370.62146197 13 1.364382353013e+03 -8.609667216079e+03 3.173879656132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.869089 0.877314 0.896556 0.904708 0.917321 0.930535 0.933617 0.940259 0.941938 0.958216 0.968107 0.980170 0.987539 0.999361 1.009370 1.019210 1.021875 1.037791 1.045827 1.072890 1.078034 1.091783 1.110319 1.131706 1.140771 1.160718 1.186011 1.209755 1.212319 1.227507 1.248389 1.266512 1.282210 1.292976 1.318295 1.331723 1.348757 1.384677 1.396711 1.427427 1.494895 1.687757 1.694978 1.718652 1.747486 1.783461 1.813592 1.856466 1.896695 22.252102 22.358032 22.395018 22.501044 22.524377 22.544294 22.567054 22.584196 22.586432 22.599437 22.662157 22.675870 22.685333 22.691735 22.707327 22.727084 22.744743 22.766127 22.786632 22.821668 41.481485 41.506634 41.518899 41.535406 41.544965 41.566631 41.587290 41.619288 29.116701 29.116147 29.115861 29.116949 29.116327 29.114771 29.115776 29.116940 15.955470 15.955803 15.955931 15.956858 15.958677 15.955968 15.957143 15.955998 15.953125 15.952810 15.951091 15.952671 15.950767 15.953160 15.955927 15.954537 15.956234 15.954033 15.953195 15.952809 2.536117 2.575596 2.584299 2.443461 2.565380 2.598523 2.556773 2.693441 1.689518 1.587663 1.660701 1.693458 1.720645 1.807231 1.713429 1.705795 1.788095 1.866060 1.675489 1.734276 1.704745 1.672035 1.722742 1.823446 1.635996 1.813832 1.506927 1.716141 1.523040 1.602741 1.715246 1.378224 1.649418 1.792290 1.556941 1.496029 1.428973 1.550560 1.374676 1.313093 1.364096 1.536831 1.367159 1.538860 1.916790 1.699769 1.754899 1.887588 2.216130 1.784729 1.771003 1.902549 1.939165 1.719380 1.853705 2.213137 1.663846 1.530940 2.131225 2.311562 2.272639 2.088737 2.103843 2.036147 1.390894 1.508054 1.983931 1.853836 2.209423 1.707249 1.738339 1.810357 1.889334 1.668724 1.575377 1.819671 1.759645 1.424226 1.703933 1.843321 1.423221 1.491787 1.629744 2.149566 1.822200 1.959246 2.049574 1.596621 1.854846 1.673740 1.701779 1.981884 1.307288 1.307830 1.418865 2.299439 2.346512 1.817332 2.209218 2.175853 2.137622 2.128986 2.329720 2.053346 1.877859 1.447174 1.978982 1.561437 1.488158 1.426659 1.662639 1.395123 1.518639 1.479607 1.639030 1.291488 1.513926 1.363568 1.582574 1.531469 1.340771 1.608043 1.649411 1.879427 1.756005 1.542500 1.554956 1.755444 1.962017 1.670757 1.790463 1.778411 1.698855 1.630422 1.778961 1.754596 2.029353 1.890557 1.745265 2.030757 2.557943 1.858591 2.287303 1.938420 2.116301 2.607202 2.121630 1.969282 1.864788 2.012901 2.115442 1.912895 1.892288 2.275025 2.020676 2.086612 1.960694 2.184133 2.114412 1.850482 2.274192 1.979304 1.922798 1.998953 2.256379 2.273082 2.755055 2.507999 2.796601 2.374688 2.151615 2.242197 2.879850 2.482738 2.532168 3.140569 2.188613 2.472257 2.139373 2.536524 2.537651 2.583860 2.444396 2.550653 2.527786 2.366616 2.599875 2.512395 2.352330 2.487798 2.585675 2.550486 2.683204 2.615672 2.534448 2.505167 2.616771 2.720442 2.598802 3.132348 2.756879 2.795933 2.963839 3.052245 2.776209 2.595280 2.702885 2.813569 2.783169 2.768151 2.714740 2.800394 2.816094 2.778446 2.725312 2.913837 2.980476 2.742464 2.838114 2.715061 2.830545 2.806424 2.847026 2.874535 2.912037 2.945927 2.822156 2.923887 2.923794 2.945340 2.981792 2.664802 3.157611 2.846859 3.019983 2.957644 3.103164 3.047461 2.998514 2.996698 3.112882 3.479786 3.441020 3.025999 4.970010 5.067763 5.138434 5.130285 5.160195 5.191075 5.226124 5.524781 57.408640 57.405392 57.406237 57.404013 57.404784 57.404648 57.407855 57.403501 57.401715 57.409547 57.397973 57.405508 57.399983 57.399652 57.400878 57.402272 57.392474 57.382364 57.388463 57.399096 105.846622 105.846163 105.844608 105.844404 105.843048 105.843808 105.841608 105.839476 1.364382353013D+03 PT11943.800S Sun Dec 3 03:45:51 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O O O C C C C C 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 -0.222949 -0.422880 -0.448306 -0.419637 -0.415956 -0.180516 -0.426555 -0.417964 0.026404 0.391899 0.162089 -0.002690 0.079437 0.057376 -0.391357 0.215430 0.297529 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0.81413 0.73291 0.57813 0.90961 0.88778 0.88155 0.14674 0.21752 0.26299 1.17419 0.81416 0.72784 0.56345 0.89820 0.89024 0.89099 0.17542 0.23980 0.24287 1.17418 0.81415 0.72738 0.58126 0.89011 0.90380 0.88872 0.16562 0.21876 0.27492 1.17447 0.81400 0.77581 0.31348 0.80950 0.83786 0.87825 -0.04091 0.04444 0.03530 1.17448 0.81396 0.77843 0.31563 0.79532 0.87801 0.84972 -0.02970 -0.04363 0.09846 0.51444 0.23054 0.51211 0.22281 0.51563 0.25667 0.51545 0.25531 0.50680 0.21996 0.50738 0.24428 0.51136 0.28003 0.51039 0.26779 0.47106 0.16594 0.47990 0.15066 0.48333 0.15635 0.48162 0.15400 0.48599 0.16179 0.48292 0.15367 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O O O C C C C C 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 -0.241978 -0.414429 -0.435719 -0.439851 -0.408957 -0.218637 -0.431653 -0.424762 0.081826 0.382451 0.238447 -0.151523 0.079678 0.084123 -0.388123 0.152015 0.283886 0.252378 0.436162 -0.392059 -0.232070 -0.228909 -0.549642 -0.605571 -0.617161 -0.638892 0.357801 0.369325 0.255025 0.265075 0.227697 0.229244 0.273246 0.248339 0.208616 0.221822 0.362999 0.369439 0.360321 0.364385 0.352223 0.363411 0.00000 -3.08392498e-01 8.32253918e-01 -4.27482298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7839 2.1154 -1.0866 2.5040 -127.6228 -142.2540 -168.6640 -15.3062 12.8972 28.1254 18.5575 3.9263 -22.4838 -15.3062 12.8972 28.1254 109.4998 8.0270 -29.1771 -72.7560 13.8733 66.4958 1.3459 15.5837 29.8185 -29.8313 -4710.1593 -3858.9639 -1739.5106 143.5647 366.2156 -275.7283 323.3978 143.8654 221.9761 -1505.7723 -1140.4205 -999.3376 197.7825 -45.2514 -25.7707 0 -1370.621462 5.404E-9 4.671E-5 13.7970201,2.919106,-16.716126,-11.3798089,9.5887766,20.9105727 C01 [X(C20H14O8)] -0.3083925 0.8322539 -0.4274823 @ -0.000075676 -0.000149187 0.000052213 0.000052271 0.000021285 0.000054824 0.000047778 0.000020755 -0.000027997 0.000055485 0.000004120 -0.000097140 0.000080678 0.000015154 -0.000051199 -0.000009305 0.000023440 -0.000051885 -0.000082848 -0.000029857 0.000003761 0.000031571 -0.000046225 -0.000024861 -0.000057100 -0.000000250 -0.000085146 0.000013574 0.000043209 -0.000060782 -0.000151884 0.000075491 -0.000009271 0.000120112 -0.000022823 0.000078931 0.000004272 -0.000059165 0.000044832 0.000046381 0.000119527 -0.000013923 -0.000011944 0.000076988 0.000071783 -0.000038483 -0.000036285 -0.000009880 -0.000034990 -0.000017796 0.000023992 0.000081255 0.000029115 0.000055948 -0.000081856 -0.000121066 -0.000058484 -0.000014567 0.000023846 0.000033662 -0.000000041 -0.000102678 0.000050561 0.000013431 0.000050712 -0.000071258 0.000052328 -0.000000348 -0.000017685 -0.000022997 -0.000005663 -0.000046197 0.000036708 -0.000042059 0.000041592 -0.000028266 0.000077781 0.000030873 0.000003391 0.000029684 -0.000012691 0.000032682 0.000017323 0.000020053 -0.000007644 -0.000014280 -0.000004500 0.000003739 0.000016705 0.000002988 -0.000001978 0.000010425 0.000004101 0.000003592 0.000010811 0.000002662 -0.000019287 -0.000005122 -0.000000349 0.000009127 0.000007833 0.000002700 -0.000030870 0.000005794 -0.000021226 0.000017612 -0.000022683 -0.000031680 0.000019875 -0.000024842 -0.000001037 -0.000042546 -0.000016933 0.000025417 0.000006879 0.000020768 0.000035167 -0.000031099 0.000011661 0.000042310 0.000012456 -0.000005256 0.000000620 -0.000001815 0.000010090 0.000018202 368.2091999999997 AuxInfo=1/0/N:22,21,20,15,23,25,24,26,27,28,13,10,16,18,17,19,11,12,14,9,7,8,2,4,3,5,6,1/E:(5,6,7,8)(9,10)(13,14,15,16)(17,18)(21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.1/rA:42OOOOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s9;s9;s10;s1s6s13;s10;s2s11;s3s12;s4s11;s5s12;s13;s15;s20s21;s16;s17;s18;s19;s7s23s25;s8s24s26;s15;s20;s21;s22;s23;s24;s25;s26;s2;s3;s4;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000223835 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H14O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.2091999999997 0 1 AuxInfo=1/0/N:22,21,20,15,23,25,24,26,27,28,13,10,16,18,17,19,11,12,14,9,7,8,2,4,3,5,6,1/E:(5,6,7,8)(9,10)(13,14,15,16)(17,18)(21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.1/rA:42OOOOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s9;s9;s10;s1s6s13;s10;s2s11;s3s12;s4s11;s5s12;s13;s15;s20s21;s16;s17;s18;s19;s7s23s25;s8s24s26;s15;s20;s21;s22;s23;s24;s25;s26;s2;s3;s4;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10612.inp" -scrdir="/scratch/" chk=000223835-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223835 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 16 16 16 16 16 16 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000058 0.049941 0.016471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.598359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2700.7837284625 308 728 308 99 99 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:22,21,20,15,23,25,24,26,27,28,13,10,16,18,17,19,11,12,14,9,7,8,2,4,3,5,6,1/E:(5,6,7,8)(9,10)(13,14,15,16)(17,18)(21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.1/rA:42OOOOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s9;s9;s10;s1s6s13;s10;s2s11;s3s12;s4s11;s5s12;s13;s15;s20s21;s16;s17;s18;s19;s7s23s25;s8s24s26;s15;s20;s21;s22;s23;s24;s25;s26;s2;s3;s4;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.387600 0.000000 3.790249 4.111586 0.000000 2.656679 4.894871 5.667309 0.000000 2.926430 3.372323 4.828022 4.248356 0.000000 2.332058 6.602709 4.987715 3.524743 5.107569 0.000000 6.558925 4.760660 8.243805 4.906489 5.773664 8.287911 0.000000 6.102697 5.758002 4.808643 8.443308 4.898323 7.654173 10.023514 0.000000 1.527266 3.002953 2.982615 2.894495 2.804922 3.606667 5.810506 5.801312 0.000000 2.392536 3.766265 2.701402 3.188908 4.341619 3.579115 6.405175 6.706002 1.537818 0.000000 2.535229 2.486301 4.262596 2.420541 2.801906 4.586151 4.268668 6.688274 1.542927 2.481361 0.000000 2.381464 2.793894 2.424844 4.343474 2.407078 4.460084 6.609880 4.274156 1.545566 2.647867 2.601174 0.000000 2.346989 5.101789 3.401400 3.165593 5.011251 2.479397 7.278990 7.350910 2.405567 1.406337 3.433623 3.524269 0.000000 1.422595 5.421111 3.991797 2.874202 4.347926 1.244643 7.392639 7.017270 2.422416 2.364304 3.485185 3.416121 1.483381 0.000000 3.777165 3.787578 2.948628 4.083562 5.334238 4.860677 6.453958 7.333285 2.663934 1.406462 3.151943 3.510104 2.443724 3.697240 0.000000 3.819826 1.402619 4.657040 3.698741 3.109599 5.974464 3.689655 6.636991 2.597509 3.436200 1.430130 3.046278 4.632189 4.839990 3.657374 0.000000 3.371509 3.556465 1.396952 5.510008 3.683196 4.996799 7.833680 3.686228 2.637436 3.106441 3.858781 1.430222 3.888285 4.025071 3.691472 4.166192 0.000000 2.982082 3.732325 5.452014 1.403536 3.625308 4.554760 3.745499 7.963438 2.591427 3.189250 1.421046 3.883863 3.736879 3.659529 3.855175 2.418718 5.154459 0.000000 2.924427 3.157084 3.700759 4.844673 1.390868 5.067943 6.648514 3.736716 2.557427 3.945234 3.137139 1.435607 4.694504 4.219186 4.865575 3.384060 2.420863 4.290887 0.000000 3.719402 6.207811 4.142477 4.084430 6.417701 3.170428 8.160582 8.466845 3.754219 2.461015 4.645786 4.818507 1.409402 2.603742 2.867530 5.763652 4.951243 4.785393 6.059106 0.000000 4.737702 5.157461 3.748621 4.814615 6.661335 5.236564 7.418228 8.440519 3.900341 2.417535 4.418919 4.787755 2.788333 4.255137 1.413292 4.990649 4.776043 4.859450 6.178588 2.458080 0.000000 4.721507 6.216993 4.271316 4.825362 7.125004 4.554834 8.218364 8.950857 4.328494 2.811614 5.037943 5.325718 2.415961 3.839512 2.470390 5.901199 5.312075 5.263117 6.685158 1.411339 1.422115 0.000000 4.978859 2.367086 6.025483 4.217214 4.029631 7.036035 2.395661 7.789545 3.905131 4.632137 2.490532 4.431474 5.759277 5.963035 4.690449 1.409360 5.557419 2.816191 4.578990 6.795689 5.896550 6.845414 0.000000 4.471294 4.363278 2.422775 6.769076 4.200754 6.004617 8.832631 2.386346 3.928898 4.515146 5.051226 2.494467 5.208181 5.183890 5.050060 5.182933 1.412272 6.372948 2.810109 6.231804 6.083073 6.603755 6.511436 0.000000 4.361245 4.207030 6.671097 2.436755 4.436033 5.865815 2.471474 8.956568 3.902567 4.456521 2.484045 5.050508 5.065330 5.043550 4.857330 2.809048 6.342502 1.414590 5.287854 5.987544 5.795942 6.308222 2.446453 7.504574 0.000000 4.140303 4.047437 4.213414 6.233828 2.431318 6.061703 7.793174 2.468720 3.876785 5.135592 4.520971 2.501188 5.840365 5.335882 5.973219 4.576049 2.816728 5.691392 1.411874 7.151770 7.248963 7.762420 5.695045 2.445989 6.629886 0.000000 5.184228 3.664002 6.902952 3.719943 4.591187 6.980129 1.406426 8.863313 4.405316 5.043995 2.863421 5.257509 5.933950 6.037578 5.207540 2.425849 6.497443 2.438088 5.391500 6.889999 6.257428 7.026407 1.404087 7.549356 1.412803 6.614837 0.000000 4.774457 4.567720 3.704961 7.068042 3.710129 6.467849 8.809619 1.398581 4.404668 5.354262 5.311560 2.877219 6.043540 5.736652 6.037623 5.347246 2.434077 6.590061 2.433398 7.214154 7.196136 7.715227 6.565627 1.405888 7.621064 1.411803 7.594498 0.000000 4.337124 3.078315 3.143079 4.580587 5.291056 5.760393 6.032477 7.173290 2.965646 2.185114 3.135056 3.545104 3.441805 4.546266 1.094760 3.184488 3.728367 4.013122 4.808280 3.962230 2.185275 3.463301 4.133006 4.987950 4.816455 5.850942 4.861415 5.914517 0.000000 4.219757 7.207855 4.977400 4.554571 7.076962 3.005820 8.947254 9.098391 4.577175 3.447302 5.490573 5.620191 2.176113 2.887684 3.961996 6.701715 5.742272 5.479364 6.768976 1.094906 3.462652 2.197267 7.711751 6.945655 6.672602 7.822684 7.696607 7.888753 5.056637 0.000000 5.778990 5.585352 4.404139 5.707613 7.503910 6.326465 7.752301 9.083406 4.819828 3.413412 5.183424 5.604998 3.884221 5.349631 2.173119 5.530987 5.497657 5.626991 6.993311 3.444200 1.095986 2.179484 6.302013 6.732205 6.399594 8.014291 6.706678 7.889241 2.511258 4.363953 0.000000 5.754005 7.236261 5.171178 5.723436 8.216744 5.317475 9.060759 9.902126 5.422894 3.907054 6.094908 6.399461 3.416620 4.763495 3.454892 6.929216 6.300719 6.232389 7.767056 2.177697 2.181820 1.095603 7.807850 7.542777 7.201186 8.816657 7.933271 8.706242 4.358050 2.540669 2.499434 0.000000 5.928895 2.559688 6.548349 5.307616 4.660661 8.051629 2.622817 7.983970 4.767173 5.471069 3.470367 5.055403 6.686690 6.950445 5.368428 2.170089 6.053363 3.907273 5.116020 7.697456 6.564481 7.634202 1.091327 6.867892 3.440466 6.054698 2.177288 6.864600 4.638564 8.656195 6.840831 8.572592 0.000000 5.365692 5.190491 2.680551 7.677156 5.295555 6.667378 9.778891 2.580799 4.823734 5.165337 6.000432 3.488011 5.790061 5.897313 5.538324 6.103402 2.192820 7.326007 3.904899 6.642491 6.406837 6.905776 7.426377 1.094915 8.472898 3.430280 8.502550 2.160990 5.479220 7.324420 6.961261 7.751846 7.729750 0.000000 5.000669 5.305005 7.588718 2.673414 5.289381 6.172067 2.742019 9.936735 4.773510 5.212339 3.471718 6.010564 5.606444 5.514944 5.630565 3.907654 7.307999 2.182514 6.226179 6.398402 6.405584 6.763993 3.444897 8.491620 1.098831 7.572223 2.189598 8.599729 5.695513 6.957888 7.000934 7.570875 4.354425 9.462405 0.000000 4.856877 4.704331 5.311194 6.806077 2.677034 6.744091 8.042643 2.744289 4.733537 6.092664 5.179053 3.487819 6.760771 6.118079 6.965873 5.156459 3.914567 6.232339 2.180496 8.106411 8.268998 8.772077 6.105850 3.444510 7.041295 1.097916 6.968481 2.188150 6.814051 8.738107 9.040871 9.836554 6.398057 4.339266 7.937930 0.000000 3.858188 1.002612 3.245390 4.898666 3.020333 6.051577 5.597691 4.918423 2.504943 3.335200 2.539302 1.917772 4.623460 4.886017 3.538345 1.981092 2.566942 3.937217 2.440529 5.777029 4.926996 5.887195 3.214596 3.380008 4.695131 3.290631 4.396511 3.675040 2.990784 6.748821 5.458571 6.930145 3.533353 4.231485 5.780355 4.096021 0.000000 4.669142 4.881387 0.989745 6.630599 5.627745 5.661990 9.169945 4.731715 3.961348 3.621194 5.242824 3.263670 4.180510 4.775200 3.722019 5.562420 1.978822 6.441514 4.398126 4.733684 4.306074 4.770617 6.915124 2.457904 7.653521 4.652520 7.846914 3.856448 3.875923 5.487843 4.832147 5.543803 7.365462 2.283987 8.574761 5.733661 4.004088 0.000000 3.552599 5.687383 6.642040 0.988690 4.989671 4.076599 4.865445 9.363037 3.878982 4.108385 3.257869 5.310678 3.969340 3.648710 4.897129 4.401292 6.496768 1.984464 5.723496 4.701288 5.493905 5.419226 4.664417 7.745008 2.477396 7.101789 3.881651 7.998252 5.384008 5.039433 6.328411 6.214490 5.740457 8.661274 2.281059 7.600284 5.785651 7.601068 0.000000 3.756017 4.077595 5.641445 5.026574 0.989166 5.790842 6.192015 4.878943 3.786313 5.322172 3.722325 3.257876 5.938544 5.161073 6.317118 3.887868 4.399505 4.419474 1.981790 7.347849 7.647965 8.097033 4.621362 4.664599 5.071653 2.487357 5.144477 3.889229 6.240557 7.959440 8.485449 9.186721 5.136950 5.739870 5.857039 2.301042 3.778997 6.373195 5.677942 0.000000 6.840675 5.590389 8.843925 4.887361 6.283171 8.367863 0.988995 10.744010 6.262062 6.800168 4.737322 7.200206 7.522016 7.574263 6.913051 4.408156 8.468439 3.933267 7.246333 8.337793 7.778751 8.452335 3.235363 9.519337 2.530883 8.441989 1.986203 9.502100 6.613303 9.039308 8.141602 9.247424 3.593065 10.484046 2.378011 8.675291 6.368485 9.794733 4.647240 6.687098 0.000000 6.467552 6.102223 5.638180 8.739316 4.899598 8.072165 10.108564 0.989116 6.255058 7.311363 7.009178 4.758790 7.952124 7.486758 8.009892 6.915971 4.416109 8.224776 3.940306 9.139025 9.180048 9.689215 7.973263 3.233693 9.140020 2.541854 9.010861 1.986998 7.828841 9.752396 9.851774 10.671647 8.134423 3.555132 10.096025 2.394392 5.344540 5.648038 9.616314 4.680900 10.818328 0.000000 C20H14O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:22,21,20,15,23,25,24,26,27,28,13,10,16,18,17,19,11,12,14,9,7,8,2,4,3,5,6,1/E:(5,6,7,8)(9,10)(13,14,15,16)(17,18)(21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.1/rA:42OOOOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s9;s9;s10;s1s6s13;s10;s2s11;s3s12;s4s11;s5s12;s13;s15;s20s21;s16;s17;s18;s19;s7s23s25;s8s24s26;s15;s20;s21;s22;s23;s24;s25;s26;s2;s3;s4;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2202445 0.1768932 0.1289600 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= 19306 NPrTT= 101206 LenC2= 16744 LenP2D= 52754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.94D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 300 300 300 300 300 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1370.14997433276 -1370.10613927508 0.043835057680 -1370.38347034433 -0.277331069253 -1369.34154756009 1.041922784237 -1370.53513605404 -1.193588493941 -1370.61052612920 -0.075390075160 -1370.62106561373 -0.010539484531 -1370.62138076830 -0.000315154578 -1370.62155387434 -0.000173106038 -1370.62156354471 -0.000009670367 -1370.62151289226 0.000050652445 -1370.62151874822 -0.000005855951 -1370.62151409839 0.000004649830 -1370.62151999335 -0.000005894961 -1370.62152016826 -0.000000174918 -1370.62152017619 -0.000000007924 -1370.62152017666 -0.000000000467 -1370.62152017671 -0.000000000056 -1370.62152017666 0.000000000048 -1370.62152018 19 1.364381940584e+03 -8.609666244697e+03 3.173879055474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 5.54D+02 9.67D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.44D+02 1.64D+00. 126 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 7.52D-01 8.32D-02. 126 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 6.26D-04 1.63D-03. 117 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.68D-07 2.64D-05. 29 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.95D-11 4.78D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 6.16D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 653 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.369 -5.279 269.798 -7.222 -2.671 205.492 477.925 -10.444 520.992 -30.857 23.761 462.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9226.700S Sun Dec 3 04:24:38 2017 -18.81692 -18.81193 -18.80983 -18.79256 -18.79050 -18.78365 -18.77679 -18.74107 -10.00900 -9.99859 -9.99849 -9.99803 -9.99660 -9.97312 -9.96964 -9.96653 -9.93668 -9.92734 -9.92444 -9.92052 -9.91529 -9.91512 -9.91413 -9.91341 -9.91199 -9.91134 -9.90458 -9.88923 -0.99773 -0.99504 -0.99363 -0.98350 -0.97094 -0.96901 -0.95859 -0.91939 -0.79965 -0.78912 -0.77383 -0.73509 -0.70033 -0.69679 -0.69173 -0.67896 -0.67200 -0.63214 -0.60820 -0.58348 -0.57620 -0.57277 -0.55984 -0.54540 -0.53873 -0.51166 -0.50755 -0.50379 -0.48581 -0.47762 -0.46840 -0.46168 -0.44825 -0.43951 -0.43077 -0.42203 -0.41679 -0.40520 -0.39936 -0.39127 -0.38804 -0.37794 -0.37216 -0.36934 -0.36063 -0.35676 -0.35298 -0.35155 -0.34840 -0.34735 -0.33914 -0.32956 -0.32461 -0.32212 -0.32143 -0.31559 -0.31086 -0.30798 -0.30211 -0.29546 -0.29356 -0.26258 -0.24032 -0.23854 -0.22991 -0.22540 -0.21744 -0.21370 -0.20584 -0.18782 -0.18518 -0.07119 -0.05899 -0.04569 -0.04431 -0.02238 -0.01890 0.00507 0.01452 0.01782 0.02494 0.02904 0.03785 0.04754 0.05381 0.07016 0.08479 0.09581 0.10250 0.10768 0.11434 0.12539 0.12825 0.13809 0.14682 0.15132 0.15834 0.16311 0.16724 0.17216 0.17271 0.17945 0.18484 0.18956 0.19732 0.20488 0.21117 0.21362 0.22170 0.22577 0.24204 0.24883 0.25141 0.25463 0.26237 0.26716 0.27441 0.27748 0.28214 0.28465 0.29177 0.29395 0.30052 0.31207 0.31410 0.32026 0.32350 0.32762 0.33190 0.33853 0.34161 0.34591 0.35172 0.35890 0.35912 0.36199 0.36805 0.37203 0.37507 0.37734 0.38830 0.39187 0.39418 0.40374 0.40397 0.41322 0.41865 0.42150 0.42863 0.43550 0.43953 0.44417 0.45221 0.45629 0.46523 0.47371 0.48086 0.48555 0.49194 0.50283 0.50806 0.51370 0.52329 0.53452 0.54250 0.55102 0.55793 0.56058 0.56871 0.57238 0.58520 0.58967 0.60258 0.60690 0.61905 0.62237 0.63594 0.64632 0.65126 0.66628 0.67140 0.67970 0.68627 0.69485 0.70642 0.71015 0.71855 0.72937 0.73493 0.74140 0.75008 0.75700 0.76711 0.78161 0.78503 0.79630 0.80836 0.81885 0.82917 0.84206 0.84586 0.85231 0.86697 0.86909 0.87731 0.89655 0.90469 0.91730 0.93051 0.93359 0.94026 0.94193 0.95819 0.96810 0.98015 0.98752 0.99936 1.00935 1.01920 1.02190 1.03778 1.04580 1.07288 1.07805 1.09175 1.11031 1.13171 1.14082 1.16069 1.18601 1.20976 1.21230 1.22746 1.24841 1.26650 1.28219 1.29298 1.31827 1.33173 1.34871 1.38465 1.39672 1.42740 1.49490 1.68776 1.69499 1.71868 1.74748 1.78347 1.81358 1.85648 1.89670 22.25210 22.35803 22.39501 22.50103 22.52437 22.54429 22.56705 22.58419 22.58642 22.59944 22.66215 22.67586 22.68533 22.69174 22.70732 22.72708 22.74473 22.76612 22.78663 22.82165 41.48148 41.50664 41.51890 41.53541 41.54496 41.56662 41.58729 41.61927 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O O O C C C C C 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 -0.241828 -0.414456 -0.435828 -0.439855 -0.408905 -0.218611 -0.431662 -0.424740 0.081361 0.382643 0.238535 -0.151783 0.079639 0.084078 -0.388265 0.152228 0.284432 0.252288 0.436035 -0.392066 -0.231980 -0.228864 -0.549815 -0.605656 -0.617197 -0.638882 0.357840 0.369287 0.255096 0.265089 0.227670 0.229235 0.273304 0.248349 0.208640 0.221842 0.363050 0.369430 0.360326 0.364378 0.352212 0.363407 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.241828 -0.051405 -0.066398 -0.079529 -0.044526 -0.218611 -0.079450 -0.061334 0.081361 0.382643 0.238535 -0.151783 0.079639 0.084078 -0.133169 0.152228 0.284432 0.252288 0.436035 -0.126976 -0.004310 0.000370 -0.276512 -0.357307 -0.408557 -0.417041 0.357840 0.369287 0.00000 4.46770059e-01 -7.73397606e-01 -4.15088199e-01 2.72368529e+02 -5.27863042e+00 2.69798018e+02 -7.22230748e+00 -2.67100702e+00 2.05491866e+02 -5.8344 -0.0009 -0.0007 -0.0005 2.3948 6.0163 21.9183 39.1517 45.2899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8289 39.1461 45.2734 48.9739 61.1602 72.2539 124.2516 137.9851 145.1561 187.5095 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