Gaussian 09 GINC-KIMIK2153 CBGUSER 000152840 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 383.6740999999997 0 1 AuxInfo=1/0/N:27,28,22,25,24,15,18,23,26,9,16,8,14,17,13,12,21,20,10,11,19,1,6,4,5,7,2,3/E:(1,2)/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:49ClOOOOOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s2;s11;s2s10;s11;s8;s12;s4s8;s13s17;s3s7s12;s5s14;s1s16s20;s9;s6s14;s15;s16;s24;s26;s26;s15;s15;s18;s22;s22;s22;s23;s23;s24;s25;s25;s25;s4;s5;s27;s27;s27;s28;s28;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18585.inp" -scrdir="/scratch/" chk=000152840.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000152840 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 35 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 15 15 16 16 17 18 20 22 22 22 23 23 24 24 25 25 25 26 26 27 27 27 28 28 28 21 11 13 10 19 17 41 20 42 23 49 19 9 15 17 10 22 13 12 14 16 19 18 20 23 24 29 30 21 25 18 31 21 32 33 34 35 36 26 37 38 39 40 27 28 43 44 45 46 47 48 1.7336 1.3716 1.369 1.4153 1.3926 1.3629 0.97 1.365 0.9728 1.4207 0.9724 1.2252 1.3942 1.4956 1.3964 1.3948 1.4951 1.3896 1.3949 1.398 1.4003 1.4742 1.3953 1.3937 1.4963 1.5076 1.0971 1.0942 1.3959 1.5009 1.396 1.087 1.3939 1.0952 1.0941 1.0946 1.0953 1.0955 1.3468 1.0901 1.0933 1.0947 1.0956 1.5023 1.5057 1.095 1.0947 1.0947 1.0923 1.0949 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 10 17 20 23 9 9 15 8 8 10 3 3 9 2 2 12 11 11 16 2 2 10 11 11 20 8 8 8 24 24 29 12 12 21 4 4 8 13 13 17 3 3 7 5 5 14 1 1 16 9 9 9 32 32 33 6 6 6 14 14 35 15 15 26 16 16 16 38 38 39 24 24 27 26 26 26 43 43 44 26 26 26 46 46 47 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 13 19 41 42 49 15 17 17 10 22 22 9 13 13 12 14 14 16 19 19 10 18 18 20 23 23 24 29 30 29 30 30 21 25 25 8 18 18 17 31 31 7 12 12 14 21 21 16 20 20 32 33 34 33 34 34 14 35 36 35 36 36 26 37 37 38 39 40 39 40 40 27 28 28 43 44 45 44 45 45 46 47 48 47 48 48 113.2942 129.0566 110.5635 108.3769 107.0892 120.2779 120.0851 119.635 119.3385 120.3212 120.3398 116.5333 122.4343 120.8858 122.503 117.0966 120.3534 119.4684 122.7096 117.7157 122.2563 118.0044 119.698 119.9407 120.2979 119.7611 112.807 110.5945 109.3125 108.8855 111.6005 103.2265 120.1508 120.9812 118.8408 120.7604 119.064 120.1753 119.8045 120.2075 119.9877 121.6746 117.4186 120.7961 119.3827 120.6549 119.962 120.5752 119.3123 120.1123 110.2932 113.3194 111.1704 106.7757 109.5137 105.5511 109.2108 108.9592 108.7894 111.9512 111.6567 106.1713 128.0464 115.4494 116.4943 113.7462 110.4036 111.6887 108.067 102.8532 109.7757 125.2792 120.3822 114.3371 111.5804 110.5001 110.3603 107.7849 107.7819 108.726 114.1961 110.0199 109.9445 108.4884 105.9248 108.0287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 13 13 11 11 19 19 10 10 41 41 42 42 49 49 49 15 15 17 17 9 9 9 17 17 17 9 9 15 15 8 8 22 22 8 8 8 10 10 10 3 3 9 9 2 2 14 14 2 2 12 12 11 11 19 19 11 11 16 16 2 2 10 10 11 11 23 23 11 11 11 20 20 20 8 8 29 29 30 30 12 12 25 25 12 12 12 21 21 21 4 4 8 8 5 5 14 14 15 15 37 37 24 24 24 28 28 28 24 24 24 27 27 27 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 11 11 13 13 10 10 19 19 17 17 20 20 23 23 23 9 9 9 9 15 15 15 15 15 15 17 17 17 17 10 10 10 10 22 22 22 22 22 22 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 21 21 21 21 25 25 25 25 25 25 18 18 18 18 21 21 21 21 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 14 10 18 9 13 7 12 8 18 14 21 14 35 36 10 22 10 22 24 29 30 24 29 30 4 18 4 18 3 13 3 13 32 33 34 32 33 34 2 18 2 18 16 19 16 19 20 23 20 23 21 25 21 25 3 7 3 7 17 31 17 31 5 21 5 21 6 35 36 6 35 36 26 37 26 37 26 37 1 20 1 20 38 39 40 38 39 40 13 31 13 31 1 16 1 16 27 28 27 28 43 44 45 43 44 45 46 47 48 46 47 48 -66.4259 116.0609 62.3076 -120.0387 150.9831 -33.385 174.7582 -9.0384 25.7882 -154.0191 179.9001 0.1186 179.4653 56.8993 -58.4376 179.6219 -0.6436 -0.8878 178.8466 90.0012 -147.7827 -34.786 -89.4913 32.7247 145.7214 -179.5908 0.2143 -0.0972 179.7079 176.2454 0.5412 -3.489 -179.1932 69.9809 -170.3823 -51.6955 -110.2873 9.3495 128.0363 2.6538 -174.9614 178.0996 0.4844 -178.1339 -1.972 -0.6994 175.4625 178.8073 -1.3988 1.2376 -178.9685 -0.3118 -178.394 -176.664 5.2538 44.2697 -139.4917 -139.5048 36.7337 -178.8761 1.3246 -1.1603 179.0404 179.4585 -0.7585 -0.3366 179.4465 -89.996 30.7601 149.6495 89.7983 -149.4456 -30.5562 -148.4613 32.7321 88.3672 -90.4394 -24.9319 156.2614 -179.3699 0.7875 -1.247 178.9105 152.0737 -86.2489 36.192 -26.0331 95.6442 -141.9148 -179.376 0.4237 0.8156 -179.3846 -0.3141 179.5304 179.9056 -0.2498 179.9972 -0.4736 -1.2068 178.3224 -1.4504 118.4545 -121.2578 178.9953 -61.0998 59.1879 -17.3093 104.9489 -136.1937 162.269 -75.4729 43.3845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 294 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 49 49 49 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= 23005 NPrTT= 117053 LenC2= 18431 LenP2D= 56176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.33D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00242 0.00287 0.00507 0.00721 0.00765 0.00810 0.01082 0.01312 0.01372 0.01542 0.01610 0.01616 0.01662 0.01719 0.01920 0.01940 0.02041 0.02091 0.02128 0.02144 0.02145 0.02154 0.02160 0.02168 0.02170 0.02197 0.02215 0.02274 0.02324 0.02805 0.04324 0.04490 0.05532 0.05792 0.06533 0.06799 0.06850 0.07032 0.07070 0.07208 0.07266 0.07281 0.07360 0.07365 0.07559 0.10217 0.11205 0.13759 0.14195 0.15621 0.15809 0.15960 0.15970 0.15991 0.15994 0.16003 0.16006 0.16013 0.16039 0.16052 0.16080 0.16087 0.16119 0.16200 0.16367 0.16651 0.19305 0.20473 0.21609 0.22077 0.22408 0.23011 0.23739 0.24500 0.24552 0.24863 0.24884 0.24917 0.24968 0.24985 0.24999 0.25114 0.25150 0.25329 0.25656 0.27555 0.28671 0.29691 0.31322 0.32096 0.32185 0.32429 0.32682 0.32946 0.33046 0.33381 0.34126 0.34138 0.34176 0.34200 0.34214 0.34224 0.34240 0.34272 0.34280 0.34285 0.34318 0.34334 0.34409 0.34478 0.34694 0.35097 0.35513 0.35992 0.37188 0.39117 0.40789 0.41572 0.42259 0.42718 0.43867 0.44639 0.44949 0.45663 0.46117 0.46439 0.46617 0.47503 0.47811 0.49435 0.50798 0.51727 0.52542 0.52672 0.52885 0.53335 0.55148 0.59559 0.60161 0.92196 RFO step: Lambda=-1.60858022D-07. 1 2 3 0.00216072 0.00000457 0.00000000 0.00000403 0.00000011 0.00000011 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 R46 R47 R48 R49 R50 R51 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D112 D113 3.48364 2.67632 2.70515 2.69204 2.67810 2.64980 1.89550 2.62419 1.88115 2.80955 1.87364 2.35872 2.69365 2.89120 2.69950 2.67892 2.87175 2.66220 2.68991 2.66540 2.71547 2.83114 2.63992 2.67359 2.85044 2.88327 2.09447 2.08837 2.65882 2.86336 2.66618 2.06288 2.68319 2.09037 2.07863 2.09008 2.09071 2.08834 2.58817 2.08019 2.08028 2.08694 2.08081 2.87250 2.87011 2.08480 2.09319 2.09382 2.08221 2.09395 2.09197 1.98861 2.20093 1.91474 1.92277 1.89274 2.11956 2.08121 2.08155 2.06904 2.12910 2.08504 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-1.01793 1.04399 -0.12989 1.97687 -2.25625 3.02440 -1.15203 0.89803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000016 0.009006 0.002161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.230612e-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 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 15 15 16 16 17 18 20 22 22 22 23 23 24 24 25 25 25 26 26 27 27 27 28 28 28 21 11 13 10 19 17 41 20 42 23 49 19 9 15 17 10 22 13 12 14 16 19 18 20 23 24 29 30 21 25 18 31 21 32 33 34 35 36 26 37 38 39 40 27 28 43 44 45 46 47 48 1.8435 1.4163 1.4315 1.4246 1.4172 1.4022 1.0031 1.3887 0.9955 1.4868 0.9915 1.2482 1.4254 1.53 1.4285 1.4176 1.5197 1.4088 1.4234 1.4105 1.437 1.4982 1.397 1.4148 1.5084 1.5258 1.1083 1.1051 1.407 1.5152 1.4109 1.0916 1.4199 1.1062 1.1 1.106 1.1064 1.1051 1.3696 1.1008 1.1008 1.1044 1.1011 1.5201 1.5188 1.1032 1.1077 1.108 1.1019 1.1081 1.107 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 10 17 20 23 9 9 15 8 8 10 3 3 9 2 2 12 11 11 16 2 2 10 11 11 20 8 8 8 24 24 29 12 12 21 4 4 8 13 13 17 3 3 7 5 5 14 1 1 16 9 9 9 32 32 33 6 6 6 14 14 35 15 15 26 16 16 16 38 38 39 24 24 27 26 26 26 43 43 44 26 26 26 46 46 47 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 13 19 41 42 49 15 17 17 10 22 22 9 13 13 12 14 14 16 19 19 10 18 18 20 23 23 24 29 30 29 30 30 21 25 25 8 18 18 17 31 31 7 12 12 14 21 21 16 20 20 32 33 34 33 34 34 14 35 36 35 36 36 26 37 37 38 39 40 39 40 40 27 28 28 43 44 45 44 45 45 46 47 48 47 48 48 113.9389 126.104 109.7066 110.1665 108.446 121.442 119.2445 119.2642 118.5475 121.9887 119.4638 117.7418 121.0762 120.8788 120.6202 115.9155 123.4121 119.1222 121.6694 118.6547 119.6035 118.9635 121.3971 117.3313 121.367 121.2921 113.9883 109.1678 109.0883 110.1828 108.2474 105.839 116.7333 122.2314 121.0353 122.0959 116.2873 121.5915 118.3259 120.3461 121.2989 115.7523 120.6128 123.6349 117.7947 122.6533 119.5514 120.8126 115.3917 123.7866 111.44 110.5384 111.3715 108.2169 107.3966 107.7182 107.6557 109.5694 110.5482 109.5539 109.27 110.199 127.7837 114.3872 117.7137 110.9562 110.3822 111.5144 108.5064 109.0882 106.2381 120.5792 124.6237 114.793 111.983 111.0833 110.6877 108.2535 108.0886 106.5336 113.527 110.0653 110.6982 107.6206 108.1438 106.4945 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 13 13 11 11 19 19 10 10 41 41 42 42 49 49 49 15 15 17 17 9 9 9 17 17 17 9 9 15 15 8 8 22 22 8 8 8 10 10 10 3 3 9 9 2 2 14 14 2 2 12 12 11 11 19 19 11 11 16 16 2 2 10 10 11 11 23 23 11 11 11 20 20 20 8 8 29 29 30 30 12 12 25 25 12 12 12 21 21 21 4 4 8 8 5 5 14 14 15 15 37 37 24 24 24 28 28 28 24 24 24 27 27 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 11 11 13 13 10 10 19 19 17 17 20 20 23 23 23 9 9 9 9 15 15 15 15 15 15 17 17 17 17 10 10 10 10 22 22 22 22 22 22 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 21 21 21 21 25 25 25 25 25 25 18 18 18 18 21 21 21 21 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 12 14 10 18 9 13 7 12 8 18 14 21 14 35 36 10 22 10 22 24 29 30 24 29 30 4 18 4 18 3 13 3 13 32 33 34 32 33 34 2 18 2 18 16 19 16 19 20 23 20 23 21 25 21 25 3 7 3 7 17 31 17 31 5 21 5 21 6 35 36 6 35 36 26 37 26 37 26 37 1 20 1 20 38 39 40 38 39 40 13 31 13 31 1 16 1 16 27 28 27 28 43 44 45 43 44 45 46 47 48 46 47 -63.1096 119.4324 67.8219 -114.3276 139.1827 -47.0872 -173.2037 6.869 17.0483 -164.7559 -179.0342 0.7054 -163.6179 77.3095 -44.3316 176.9768 -3.0597 -0.4499 179.5136 133.4798 -102.8455 12.372 -49.094 74.5807 -170.2018 178.7489 0.648 1.2656 -176.8354 174.4663 0.7231 -5.4981 -179.2413 61.936 -177.681 -57.9717 -118.1009 2.2822 121.9915 3.062 -174.7348 176.5956 -1.2012 -179.9458 -8.5964 -2.685 168.6644 179.164 -1.951 1.7848 -179.3302 1.1584 -178.7497 -170.4535 9.6384 41.0757 -138.8456 -147.5357 32.5429 -176.46 5.4749 1.3505 -176.7145 -179.7049 0.5472 1.4092 -178.3387 -79.5014 39.5811 160.4005 99.3395 -141.5781 -20.7587 137.5874 -46.4442 14.4631 -169.5685 -100.8383 75.1301 179.9888 1.1397 -0.102 -178.951 156.8132 -82.8627 34.9841 -23.091 97.2331 -144.9201 -179.2877 -1.2419 -1.082 176.9638 -0.6854 178.2204 179.0497 -2.0445 176.935 -2.2893 1.0828 -178.1414 1.1999 122.3745 -119.4871 -179.5033 -58.3287 59.8097 -7.4355 113.2628 -129.2769 173.3001 -66.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 383.6740999999997 AuxInfo=1/0/N:27,28,22,25,24,15,18,23,26,9,16,8,14,17,13,12,21,20,10,11,19,1,6,4,5,7,2,3/E:(1,2)/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:49ClOOOOOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s2;s11;s2s10;s11;s8;s12;s4s8;s13s17;s3s7s12;s5s14;s1s16s20;s9;s6s14;s15;s16;s24;s26;s26;s15;s15;s18;s22;s22;s22;s23;s23;s24;s25;s25;s25;s4;s5;s27;s27;s27;s28;s28;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.890924 0.000000 6.301927 2.880071 0.000000 9.491468 4.747393 5.552438 0.000000 2.957897 4.744171 6.450931 8.037341 0.000000 5.760849 3.344583 5.730217 5.053448 3.354811 0.000000 5.376872 4.010683 2.287403 7.730056 6.302884 6.726624 0.000000 8.597095 4.159630 3.673845 2.398748 7.876781 5.637453 5.947265 0.000000 7.806595 3.686130 2.390064 3.667388 7.478323 5.775203 4.647516 1.394226 0.000000 6.758133 2.415716 1.415304 4.140499 6.371162 4.943325 3.626118 2.407309 1.394838 0.000000 4.521164 1.371580 3.010068 5.653784 3.658932 3.221794 3.537813 4.893994 4.245190 2.937768 0.000000 4.024291 2.425492 2.450184 6.457126 4.163521 4.453343 2.350317 5.206145 4.240827 2.976623 1.394883 0.000000 6.590650 1.368958 2.458413 3.652455 5.617324 3.766101 4.285490 2.791415 2.422106 1.389624 2.289172 2.978336 0.000000 4.003654 2.362685 4.375474 6.155177 2.381692 2.378230 4.698871 5.821727 5.380014 4.175921 1.397966 2.422974 3.317489 0.000000 9.832603 5.655051 4.895188 2.835902 9.206362 6.895610 7.140610 1.495637 2.506700 3.782397 6.355751 6.582156 4.287018 7.249110 0.000000 2.723202 3.687799 3.612508 7.569911 3.668468 4.947329 2.851469 6.338170 5.372121 4.230814 2.414175 1.400281 4.273925 2.790248 7.639913 0.000000 8.472539 3.649535 4.189795 1.362888 7.283453 4.636423 6.375492 1.396372 2.417765 2.777708 4.535464 5.210877 2.414905 5.241234 2.500433 6.372533 0.000000 7.526268 2.369512 3.720970 2.377945 6.154458 3.569142 5.671986 2.420364 2.796958 2.408126 3.353400 4.251577 1.395285 4.008586 3.786284 5.451269 1.395961 0.000000 5.177674 2.930026 1.392582 6.568740 5.635062 5.632156 1.225197 4.901859 3.686331 2.534971 2.518238 1.474233 3.107521 3.791519 6.181224 2.460555 5.224771 4.487739 0.000000 2.704518 3.645181 5.112284 7.305471 1.365008 3.209987 4.967563 6.843316 6.301389 5.138614 2.416934 2.798572 4.511207 1.393702 8.211007 2.417373 6.388910 5.257427 4.270291 0.000000 1.733624 4.157737 4.804297 7.940053 2.397156 4.437655 4.207950 7.067140 6.296464 5.159669 2.787621 2.423387 4.895549 2.413657 8.384348 1.395882 6.881859 5.868781 3.751400 1.393882 0.000000 8.354878 4.922864 2.783481 4.905378 8.491992 7.132764 4.723934 2.506763 1.495090 2.507520 5.298168 4.936308 3.789910 6.503108 2.903146 5.905520 3.789501 4.291918 4.059301 7.256944 6.995516 0.000000 5.199365 2.778641 5.374506 5.835155 2.808298 1.420663 5.997910 6.090346 5.960808 4.867109 2.510705 3.793923 3.686842 1.496262 7.486208 4.286453 5.193761 3.906020 5.027372 2.500295 3.782309 7.268152 0.000000 11.034784 6.386621 5.566842 3.468381 10.366206 7.946994 7.796620 2.501567 3.335584 4.560856 7.276166 7.517265 5.067046 8.263808 1.507596 8.685077 3.324172 4.554992 6.934726 9.328549 9.516310 3.517508 8.431025 0.000000 3.007153 4.950437 4.050274 8.617717 4.891347 6.399951 2.697982 7.078799 5.949869 4.974475 3.798593 2.525334 5.362214 4.290766 8.248925 1.500925 7.363416 6.603990 2.861061 3.781582 2.494502 6.123104 5.786951 9.269851 0.000000 12.118724 7.631026 6.507917 4.741971 11.616785 9.274407 8.643723 3.745578 4.380133 5.666966 8.486623 8.609004 6.318529 9.523975 2.566981 9.741946 4.664156 5.889488 7.894428 10.548587 10.646065 4.156896 9.752187 1.346794 10.191118 0.000000 13.346428 8.556028 7.476654 5.740773 12.790072 10.374865 9.536739 4.971679 5.541006 6.716840 9.526011 9.674517 7.317964 10.606580 3.963361 10.874960 5.748463 6.886410 8.866985 11.701634 11.822787 5.299513 10.773280 2.531425 11.321395 1.502345 0.000000 12.332666 8.433184 7.013794 5.598041 12.079044 9.928038 9.052593 4.398080 4.899980 6.280172 9.109997 9.080929 7.087591 10.127843 3.039542 10.074264 5.484047 6.747173 8.357154 11.015936 10.989642 4.352096 10.480360 2.476365 10.369508 1.505734 2.527597 0.000000 10.148575 6.118835 5.723288 2.503305 9.330803 6.826172 7.961403 2.143576 3.358034 4.508577 6.790456 7.146604 4.779744 7.513900 1.097102 8.143480 2.654393 4.023807 6.932627 8.456917 8.741270 3.890235 7.603046 2.132416 8.837420 3.064392 4.424872 3.397302 0.000000 9.731072 6.118226 4.918752 3.798150 9.410860 7.392688 7.045151 2.125276 2.651389 4.011429 6.633980 6.652569 4.765704 7.558808 1.094241 7.587499 3.332133 4.497426 6.172632 8.382436 8.393431 2.539913 7.970550 2.164441 8.019562 2.777238 4.263170 2.709616 1.717657 0.000000 7.703961 2.599087 4.609131 2.613321 5.933791 3.002498 6.367147 3.404756 3.883941 3.395238 3.589272 4.732120 2.157473 3.918888 4.654953 5.862037 2.155747 1.087035 5.190827 5.222677 6.062730 5.378834 3.414557 5.352919 7.150572 6.697840 7.618043 7.619476 4.723523 5.438143 0.000000 8.306758 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8.528863 4.306269 12.437663 9.256338 10.771944 4.992239 6.240252 7.305804 9.675148 10.161858 7.345466 10.426277 3.973731 11.348586 5.085109 6.364089 9.822687 11.571509 11.952256 6.734054 10.222619 2.510897 12.109773 1.520061 0.000000 12.436493 8.434623 8.128463 4.060272 11.614859 8.743788 10.252770 4.458269 5.707124 6.887225 9.164811 9.484894 7.055901 9.852293 3.168048 10.450721 4.750458 6.131783 9.280744 10.776474 11.011613 6.094282 9.848419 2.558584 11.081118 1.518797 2.559992 0.000000 9.934779 6.211282 5.546990 3.097206 9.436339 7.009427 7.578394 2.163962 3.177582 4.384994 6.772614 6.889434 4.800297 7.608777 1.108346 7.817867 2.945275 4.236055 6.631728 8.448265 8.502289 3.592424 7.908996 2.173308 8.361875 2.760568 4.268165 2.756988 0.000000 10.333044 6.257700 4.967943 3.998985 10.049129 7.804145 6.995992 2.160533 2.651646 4.061506 6.932181 6.862923 4.852248 8.010309 1.105116 7.904853 3.451817 4.635423 6.232419 8.905446 8.820023 2.503716 8.448218 2.145963 8.296148 3.170104 4.460867 3.698472 1.765877 0.000000 7.694282 2.661909 4.629095 2.619268 5.929285 2.708143 6.415531 3.471363 3.955273 3.433778 3.601204 4.711821 2.164289 3.914816 4.737879 5.845140 2.186888 1.091628 5.196320 5.198448 5.988888 5.474186 3.470203 5.104720 7.136553 5.964895 6.760375 6.625472 5.021449 5.600815 0.000000 8.700715 5.675997 3.604167 5.305050 9.025966 7.609191 5.169195 2.920305 2.182179 3.263729 5.944758 5.420662 4.490917 7.137814 3.010919 6.243037 4.258441 4.907936 4.621311 7.768214 7.342467 1.106174 7.973267 4.410939 6.311373 5.494598 6.832994 5.800707 3.257261 2.393544 5.974261 0.000000 8.172214 4.920927 2.310337 5.909945 8.568668 7.461180 3.716807 3.477129 2.166146 2.611245 5.208067 4.532864 4.018357 6.554954 4.113981 5.471053 4.627839 4.859049 3.376057 7.217582 6.724146 1.099962 7.496697 5.333287 5.498777 6.601090 7.781029 7.192242 4.651284 3.592117 5.925404 1.787256 0.000000 9.681042 5.673936 3.584729 5.282129 9.733963 8.020397 5.367965 2.893523 2.181206 3.285681 6.288588 5.921864 4.500628 7.589526 2.998476 6.997802 4.236235 4.905246 4.889050 8.438209 8.146205 1.106022 8.275320 3.957420 7.189285 5.193156 6.266501 5.924002 3.762081 2.244201 5.984609 1.782832 1.781488 0.000000 6.113231 2.516952 5.330058 5.896836 3.787108 2.129869 6.078753 6.243007 6.093560 4.905222 2.725602 4.112270 3.637538 2.148566 7.703298 4.891706 5.266251 3.867401 5.094010 3.369583 4.545215 7.432921 1.106353 8.247305 6.385169 9.210111 9.971567 9.871473 8.001896 8.381120 3.278486 8.042033 7.425140 8.102180 0.000000 5.217672 3.860182 6.446268 6.971086 2.394915 2.141273 6.844371 7.411506 7.263939 6.092762 3.421049 4.621678 4.913640 2.143996 8.820373 4.894203 6.438498 5.110411 5.925912 2.644356 4.051589 8.556103 1.105100 9.485500 6.377375 10.360933 11.217092 10.815586 8.927174 9.526192 4.478498 9.003843 8.517708 9.357050 1.813716 0.000000 11.524977 6.367034 5.970591 3.139759 10.585745 7.695031 8.206152 2.792775 3.818505 4.845385 7.445593 7.816287 5.064660 8.391929 2.219606 9.080658 3.190200 4.388108 7.314994 9.562187 9.828269 4.367106 8.396124 1.100789 9.799991 2.118916 2.675856 3.532497 3.117858 2.641658 5.058981 4.750983 5.331495 3.896246 8.073108 9.466038 0.000000 2.613975 5.883974 5.239867 9.239453 5.006533 6.912957 3.941642 7.846527 6.820295 5.948632 4.611307 3.462521 6.270808 4.903184 8.953691 2.168154 8.068277 7.351789 4.025971 4.087812 2.677657 6.976751 6.384406 10.347246 1.100838 11.439887 12.787824 11.589272 8.900433 8.977202 7.793897 6.971102 6.352309 8.019406 6.985683 6.713063 10.581648 0.000000 3.591638 5.445215 4.541677 9.356005 5.491923 7.178082 2.678780 7.791661 6.594344 5.577705 4.340246 3.057014 5.990363 4.912753 8.998409 2.163588 8.065951 7.264060 3.187175 4.396697 3.119500 6.680797 6.397715 10.313157 1.104363 11.526127 12.779908 11.895337 9.163206 8.939734 7.762488 6.920495 5.873332 7.611270 6.737092 6.801204 10.367799 1.789757 0.000000 4.118607 5.141662 3.759806 8.281644 5.832191 6.857953 2.547729 6.558402 5.383459 4.625777 4.155345 2.774536 5.269254 4.940777 7.616449 2.175342 7.005828 6.447035 2.710698 4.619277 3.393694 5.342839 6.422866 9.019628 1.101118 10.179237 11.511051 10.431209 7.683450 7.508507 7.093253 5.397473 4.628766 6.344895 6.828001 7.013828 9.199444 1.793630 1.764130 0.000000 10.368046 5.633136 6.062410 1.003056 9.107643 5.964666 8.266236 2.533472 3.941746 4.667312 6.555347 7.180865 4.378480 7.174039 2.436493 8.311036 1.980121 3.223582 7.153134 8.289567 8.757932 5.024350 6.976767 2.018928 9.240684 2.444178 3.344683 3.160579 2.636550 3.506393 3.582779 5.205946 5.987406 5.085452 6.858235 7.965448 2.434661 9.869417 9.974801 8.804695 0.000000 2.376752 5.611781 7.159875 8.970755 0.995463 4.513226 6.728030 8.814035 8.350144 7.208537 4.379943 4.680356 6.526853 3.240051 10.137459 3.915179 8.230311 7.086104 6.143801 1.967857 2.511587 9.286500 3.837189 11.177041 4.927487 12.088122 13.218397 12.269341 10.034098 10.652025 6.826474 9.473615 9.029688 10.292749 4.766115 3.363779 11.360114 4.725279 5.393524 5.829785 9.889367 0.000000 13.589620 8.335132 8.261180 4.366907 12.391087 9.191410 10.504511 4.961241 6.116171 7.093374 9.478288 9.997558 7.110894 10.276868 4.157545 11.261030 5.018614 6.189747 9.588081 11.492638 11.899539 6.640612 10.042426 2.634518 12.053322 2.187049 1.103227 3.517553 4.699871 4.595140 6.582975 6.912044 7.624012 6.088048 9.677990 11.049956 2.324619 12.803421 12.647389 11.479263 3.498999 13.209134 0.000000 13.826243 8.936918 9.141513 4.353424 12.503932 9.192052 11.393975 5.541593 6.879503 7.844523 9.971424 10.576248 7.706805 10.592022 4.649684 11.739768 5.377218 6.585188 10.377093 11.740302 12.227519 7.530943 10.251773 3.256255 12.591400 2.179191 1.107670 2.828956 4.799029 5.296355 6.815635 7.615249 8.581392 7.163512 10.023781 11.191191 3.473676 13.231012 13.299597 12.057884 3.470735 13.302175 1.791526 0.000000 14.449011 9.606830 9.286987 5.345070 13.433133 10.310707 11.501560 5.794734 6.966961 8.125322 10.623364 11.027361 8.285947 11.420566 4.606577 12.194892 6.054249 7.370605 10.608754 12.538136 12.853188 7.265303 11.274515 3.235886 12.872508 2.174453 1.108003 2.834147 4.842903 4.893055 7.821027 7.283402 8.314703 6.703083 11.034722 12.278913 3.434541 13.542102 13.539761 12.212279 4.360443 14.190757 1.789929 1.775705 0.000000 11.567776 7.960921 7.564031 3.894704 10.901788 8.233679 9.602318 4.014545 5.180092 6.351098 8.551640 8.787432 6.580269 9.227960 2.776316 9.661335 4.401433 5.747085 8.633692 10.056508 10.216246 5.542600 9.336217 2.742806 10.235958 2.203837 3.526137 1.101859 2.032111 3.315273 6.299458 5.116551 6.618880 5.540678 9.458406 10.292962 3.832641 10.686475 11.091260 9.576986 3.151948 11.501827 4.371723 3.817314 3.873438 0.000000 13.282092 9.372697 8.830765 5.128474 12.603208 9.812324 10.916229 5.261691 6.400338 7.668988 10.088578 10.315345 7.969231 10.833453 3.832824 11.261304 5.727184 7.127044 10.013810 11.729811 11.887774 6.561944 10.892552 3.232220 11.791697 2.165494 2.872723 1.108072 3.451250 4.091647 7.677371 6.186841 7.652331 6.280607 10.912380 11.871490 4.128065 12.292034 12.593964 11.074274 4.205178 13.230696 3.869442 3.260103 2.703077 1.783565 0.000000 12.790329 8.832864 8.838852 4.191551 11.774832 8.768985 10.974271 5.127740 6.460036 7.528574 9.563880 10.007025 7.514823 10.118024 4.020011 10.951184 5.140620 6.447707 9.938948 11.044799 11.390968 7.008035 9.974050 3.323715 11.674604 2.172732 2.772289 1.107021 3.550417 4.694218 6.773985 6.736817 8.098211 6.901496 10.021646 10.884964 4.208504 12.143245 12.522861 11.094454 3.364685 12.445842 3.797745 2.587448 3.103759 1.788652 1.774788 0.000000 6.678790 4.040220 6.646374 5.270463 4.060477 0.991488 7.710561 6.354133 6.648156 5.815041 4.111810 5.429168 4.491899 3.262353 7.574003 5.989877 5.136381 4.039898 6.569732 4.106179 5.387515 8.094697 2.031334 8.035213 7.466210 8.700464 9.478074 9.064400 7.575473 8.457318 3.137481 8.450733 8.355623 8.808107 2.500790 2.313425 8.118654 7.821677 8.105872 7.835570 6.266675 4.976622 9.414501 9.303928 10.553096 8.624948 10.156236 8.976617 0.000000 0.3127241 0.0791871 0.0701586 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= 304 304 304 304 304 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23005 NPrTT= 117053 LenC2= 18250 LenP2D= 55420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.77D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 302 302 302 302 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1721.90647309524 -1721.87087063899 0.035602456246 -1722.20140361418 -0.330532975181 -1721.12504516729 1.076358446884 -1722.40422059850 -1.279175431210 -1722.48074061993 -0.076520021430 -1722.49040767326 -0.009667053330 -1722.49077116334 -0.000363490073 -1722.49100581853 -0.000234655195 -1722.49102888072 -0.000023062194 -1722.49091283252 0.000116048202 -1722.49091143375 0.000001398774 -1722.49091374254 -0.000002308789 -1722.49091388217 -0.000000139631 -1722.49091404512 -0.000000162951 -1722.49091405273 -0.000000007612 -1722.49091405311 -0.000000000376 -1722.49091405318 -0.000000000077 -1722.49091405318 0.000000000007 -1722.49091405 19 1.717315979811e+03 -9.644679350632e+03 3.403776844459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509909888. IVT= 351288 IEndB= 351288 NGot= 2818572288 MDV= 1326794581 LenX= 1326794581 LenY= 1326685240 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.96880936e-01 -6.48903364e-01 7.29407471e-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 43 44 45 46 47 48 49 17 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036503051 0.008085505 0.022765989 0.009190852 -0.007551926 -0.031156646 -0.011966396 0.014749145 -0.009585385 0.001805825 -0.033436642 -0.000908843 -0.001666877 -0.022721552 -0.006169457 -0.019291283 -0.002769588 0.030375791 -0.008106655 0.032901626 -0.015557046 -0.006920321 0.003374966 0.006093868 -0.000323679 0.012861709 -0.001057616 0.010302106 0.012881271 0.000712021 0.030017798 -0.002435642 0.011947765 -0.008988318 0.000715221 -0.001505401 -0.030544311 -0.014262764 0.009204299 -0.004741171 -0.017957039 -0.010732881 -0.006597187 0.001662752 0.009300768 0.012360614 0.016431384 0.014503899 0.013811324 0.013994528 -0.009281026 0.004311188 -0.010356834 -0.001509196 0.004686108 -0.029699592 0.008037666 0.001383955 -0.000567695 -0.000286195 -0.031673063 0.003693136 -0.017660940 0.000048701 0.011584780 -0.002018855 0.013877469 0.001494383 -0.020560783 0.000984383 -0.007729696 -0.014110854 -0.002595710 0.008322772 0.010150664 -0.003659649 0.005535553 0.015396289 0.007963609 -0.005778089 -0.005326210 -0.004406304 0.000062522 0.003160648 0.000487647 -0.008861654 0.005913053 -0.001873520 0.005712509 0.001335838 0.002775889 -0.002436841 -0.000322720 -0.003564262 0.001975890 0.007368769 0.006435879 0.000220307 -0.002090774 -0.008073486 -0.001294424 0.001534651 -0.004092072 0.007635444 -0.009624002 0.012351941 0.003017886 -0.000257679 0.003837798 -0.003162270 -0.007842936 0.008780086 -0.005304757 0.002916020 -0.000991760 0.005797580 -0.003263858 -0.004191713 0.003889007 -0.007246912 -0.017084694 -0.000272587 0.003730073 0.017648885 0.004073506 0.011392639 0.001236870 -0.002579697 -0.005921936 -0.007734087 -0.001024541 0.002211120 -0.004232867 0.007198149 -0.001224235 0.005606849 -0.000840462 0.003176738 -0.001324420 0.009033614 0.001412859 -0.007721511 0.001580278 0.001375316 -0.004043514 -0.017441130 0.001205647 0.036503051 0.011359552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1722.53303920084 -1722.53305729935 -0.000018098510 -1722.53305678741 0.000000511939 -1722.53305753437 -0.000000746955 -1722.53305755874 -0.000000024372 -1722.53305756690 -0.000000008160 -1722.53305756750 -0.000000000602 -1722.53305756764 -0.000000000138 -1722.53305756762 0.000000000021 -1722.53305757 9 1.715279079434e+03 -9.548649340704e+03 3.357258297089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509909888. IVT= 351288 IEndB= 351288 NGot= 2818572288 MDV= 1326794581 LenX= 1326794581 LenY= 1326685240 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.760831 -10.040879 -10.002533 -9.990637 -9.981644 -9.969351 -9.965217 -9.964849 -9.957048 -9.951782 -9.943092 -9.933875 -9.933000 -9.926711 -9.918971 -9.917480 -9.913814 -9.905097 -9.902255 -9.901571 -9.898282 -9.892690 -9.211115 -7.036453 -7.023685 -7.022738 -1.015507 -1.001622 -0.988826 -0.958473 -0.943262 -0.922763 -0.829392 -0.794280 -0.782802 -0.757590 -0.738590 -0.720433 -0.700440 -0.692519 -0.666940 -0.659025 -0.639644 -0.633284 -0.619936 -0.605147 -0.591186 -0.577705 -0.555083 -0.539155 -0.525720 -0.514329 -0.501367 -0.483808 -0.475721 -0.468339 -0.462615 -0.452830 -0.430367 -0.425313 -0.418254 -0.409102 -0.404917 -0.400228 -0.396093 -0.391974 -0.386581 -0.385328 -0.382168 -0.376407 -0.372812 -0.371440 -0.364432 -0.364314 -0.357060 -0.353799 -0.351513 -0.349383 -0.341745 -0.340008 -0.333267 -0.329892 -0.325018 -0.319314 -0.317455 -0.310577 -0.306496 -0.299177 -0.296235 -0.284920 -0.276823 -0.265192 -0.254858 -0.238117 -0.230148 -0.224008 -0.219464 -0.218926 -0.212303 -0.186908 -0.088439 -0.060222 -0.046950 -0.042113 -0.032201 -0.031198 -0.012301 0.027574 0.042080 0.045005 0.056202 0.071526 0.083661 0.085772 0.092836 0.095227 0.101049 0.104791 0.108685 0.115115 0.119008 0.124151 0.129866 0.131923 0.138028 0.140274 0.143789 0.147355 0.156087 0.159210 0.162021 0.166503 0.168116 0.170955 0.173885 0.178810 0.181092 0.187008 0.193643 0.196508 0.198946 0.212080 0.214696 0.217531 0.223420 0.228606 0.236553 0.238702 0.241174 0.245393 0.248611 0.253859 0.258190 0.261174 0.263973 0.269751 0.275857 0.285860 0.291498 0.297922 0.302350 0.307848 0.314027 0.317897 0.321506 0.329055 0.337605 0.338736 0.342892 0.344633 0.345695 0.349786 0.357050 0.362050 0.366663 0.368174 0.375824 0.380780 0.384866 0.389905 0.394245 0.396953 0.398617 0.405243 0.410187 0.422817 0.425654 0.428961 0.433909 0.443072 0.447672 0.452731 0.459926 0.460181 0.470699 0.475410 0.477282 0.489803 0.491589 0.500239 0.509674 0.518572 0.533082 0.543741 0.552533 0.561466 0.568451 0.573697 0.581783 0.583468 0.598907 0.611018 0.626137 0.630644 0.649412 0.660264 0.670177 0.675488 0.690028 0.695829 0.701093 0.706298 0.713885 0.729530 0.742238 0.744364 0.760237 0.772715 0.781481 0.794176 0.819415 0.822302 0.834783 0.847068 0.853190 0.857765 0.865654 0.866658 0.879062 0.894924 0.911629 0.921957 0.929210 0.932231 0.937046 0.954151 0.963479 0.965159 0.973957 0.983395 0.993613 1.007748 1.019212 1.031435 1.038019 1.044260 1.070652 1.072546 1.088688 1.094106 1.097203 1.108211 1.113976 1.117139 1.120350 1.124933 1.129417 1.135639 1.150413 1.162254 1.170251 1.179548 1.189614 1.208055 1.235004 1.243231 1.263201 1.269033 1.283578 1.296392 1.313766 1.332160 1.347048 1.375118 1.407667 1.418539 1.665925 1.702081 1.722462 1.742908 1.765948 1.809335 5.857102 5.889451 5.922583 8.832642 22.252225 22.312758 22.429731 22.490655 22.550021 22.555408 22.574282 22.587280 22.594778 22.600852 22.629064 22.631984 22.639162 22.655014 22.664745 22.680143 22.700837 22.720919 22.734416 22.809289 22.830371 41.479669 41.497569 41.531306 41.544065 41.554111 41.578258 217.741096 137.016872 29.116342 29.114668 29.116067 29.116266 29.116345 29.119199 15.956839 15.955011 15.954677 15.954348 15.954484 15.954026 15.955514 15.955259 15.958931 15.952768 15.952350 15.957503 15.954751 15.954504 15.956058 15.955114 15.956010 15.956245 15.952305 15.955119 15.955516 21.398437 20.480118 20.496371 20.498413 2.466180 2.559585 2.564377 2.550523 2.757212 2.546990 2.022438 1.955629 1.967716 1.471388 1.726846 1.633323 1.754448 1.858808 1.535866 1.778030 1.354047 1.643602 1.703481 1.722893 1.597825 1.857587 1.781089 1.675398 1.638319 1.883775 1.579580 1.396514 1.562006 1.509456 1.446666 1.662840 1.311075 1.319329 1.570808 1.631273 1.139453 1.247400 1.388954 1.299713 1.738244 1.718286 1.759699 1.200668 1.486231 1.319058 1.477082 1.663278 1.401743 1.033360 1.386028 1.423937 1.331044 1.271152 1.355393 1.957166 1.578642 1.845772 2.058005 1.490875 1.763596 2.312733 2.019548 2.154794 2.116027 2.255974 2.051780 2.193054 1.546228 1.550927 2.051169 2.009385 1.535748 1.864042 1.998502 1.723933 2.675189 1.547247 1.805571 1.612681 2.097403 2.073647 1.739510 1.968892 1.465946 2.280638 1.741007 1.506191 1.499081 1.419167 1.260533 1.258915 1.410345 1.380194 1.726939 1.169189 1.058173 2.130963 1.419075 1.375130 1.039410 1.362589 1.543725 1.555755 1.309961 1.367997 1.703269 1.166707 1.439071 1.484338 1.682849 1.600485 1.357093 1.563832 1.529289 1.491457 1.846417 1.626605 1.544938 1.476251 1.621510 1.301322 1.709296 1.858461 1.496065 1.508845 1.602057 1.371534 1.544510 1.628092 1.571092 1.561049 1.570093 1.638162 1.810618 1.585046 1.519835 1.421780 1.363906 1.748461 1.995866 1.891197 1.868593 2.027760 1.983965 1.897207 1.948534 2.354514 1.886480 1.723808 2.037030 1.860098 2.335395 2.293548 1.983202 1.893144 2.083640 1.976259 2.322344 2.396869 2.159537 1.827455 1.627808 2.149646 1.899617 1.904619 1.939632 1.909335 1.943287 2.055711 2.180448 2.032103 2.321406 2.129541 2.314722 2.084356 2.497937 2.236387 2.516016 2.620354 1.925606 3.180731 2.646002 2.781209 2.758463 2.651630 2.757519 2.507108 2.371894 2.563894 2.301105 2.503482 2.585040 2.407213 2.254457 2.480668 2.501426 2.601651 2.737554 2.377999 2.654193 2.454557 2.460497 2.495707 2.400804 2.542488 2.744896 2.653847 2.966548 2.863729 2.770518 3.011257 2.661508 2.648643 2.790307 2.971827 2.874955 2.715562 2.902814 2.724504 2.851907 2.801389 2.825610 2.761129 2.831275 2.645826 2.950526 2.797161 2.832653 2.811157 2.793590 2.847832 2.646060 2.890273 2.749727 2.773330 2.837561 2.784011 2.802202 2.728846 2.918066 2.758515 3.024835 2.907971 2.914168 3.148024 2.912715 3.068059 3.070968 2.954099 3.010595 3.091171 3.250569 3.068520 2.807919 2.779952 2.945955 2.774725 3.007725 2.795806 4.966693 4.923284 5.125351 5.214176 5.354705 5.389329 16.515331 16.574581 16.511647 34.889638 57.409610 57.409199 57.407570 57.399179 57.410378 57.408358 57.410336 57.408219 57.395306 57.392493 57.391197 57.399478 57.392410 57.402942 57.397823 57.395223 57.397818 57.395215 57.394101 57.390821 57.391173 105.851853 105.846383 105.846558 105.842401 105.842325 105.839142 561.986950 1.715279079434D+03 PT29169.300S 2017-08-30T16:40:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl 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 C H H H H H H H H H H H H H H H H H H H H H 0.019371 -0.260900 -0.266093 -0.395101 -0.384927 -0.429831 -0.185970 0.274792 0.250074 0.043344 0.099093 -0.063562 0.261867 0.284679 -0.698913 0.554285 0.114349 -0.543169 0.122704 0.351167 -0.838232 -0.873910 -0.515726 -0.304554 -0.812370 0.365737 -0.790572 -0.807493 0.236342 0.253087 0.266131 0.235442 0.288643 0.248219 0.221542 0.226487 0.244455 0.239365 0.272403 0.242653 0.371318 0.355891 0.232765 0.225329 0.225912 0.242819 0.231494 0.223420 0.346145 0.00000 -18.76216 -18.76083 -10.04088 -10.00253 -9.99064 -9.98164 -9.96935 -9.96522 -9.96485 -9.95705 -9.95178 -9.94309 -9.93387 -9.93300 -9.92671 -9.91897 -9.91748 -9.91381 -9.90510 -9.90225 -9.90157 -9.89828 -9.89269 -9.21111 -7.03645 -7.02368 -7.02274 -1.01551 -1.00162 -0.98883 -0.95847 -0.94326 -0.92276 -0.82939 -0.79428 -0.78280 -0.75759 -0.73859 -0.72043 -0.70044 -0.69252 -0.66694 -0.65903 -0.63964 -0.63328 -0.61994 -0.60515 -0.59119 -0.57771 -0.55508 -0.53915 -0.52572 -0.51433 -0.50137 -0.48381 -0.47572 -0.46834 -0.46261 -0.45283 -0.43037 -0.42531 -0.41825 -0.40910 -0.40492 -0.40023 -0.39609 -0.39197 -0.38658 -0.38533 -0.38217 -0.37641 -0.37281 -0.37144 -0.36443 -0.36431 -0.35706 -0.35380 -0.35151 -0.34938 -0.34174 -0.34001 -0.33327 -0.32989 -0.32502 -0.31931 -0.31746 -0.31058 -0.30650 -0.29918 -0.29623 -0.28492 -0.27682 -0.26519 -0.25486 -0.23812 -0.23015 -0.22401 -0.21946 -0.21893 -0.21230 -0.18691 -0.08844 -0.06022 -0.04695 -0.04211 -0.03220 -0.03120 -0.01230 0.02757 0.04208 0.04501 0.05620 0.07153 0.08366 0.08577 0.09284 0.09523 0.10105 0.10479 0.10868 0.11511 0.11901 0.12415 0.12987 0.13192 0.13803 0.14027 0.14379 0.14735 0.15609 0.15921 0.16202 0.16650 0.16812 0.17096 0.17388 0.17881 0.18109 0.18701 0.19364 0.19651 0.19895 0.21208 0.21470 0.21753 0.22342 0.22861 0.23655 0.23870 0.24117 0.24539 0.24861 0.25386 0.25819 0.26117 0.26397 0.26975 0.27586 0.28586 0.29150 0.29792 0.30235 0.30785 0.31403 0.31790 0.32151 0.32906 0.33761 0.33874 0.34289 0.34463 0.34569 0.34979 0.35705 0.36205 0.36666 0.36817 0.37582 0.38078 0.38487 0.38990 0.39424 0.39695 0.39862 0.40524 0.41019 0.42282 0.42565 0.42896 0.43391 0.44307 0.44767 0.45273 0.45993 0.46018 0.47070 0.47541 0.47728 0.48980 0.49159 0.50024 0.50967 0.51857 0.53308 0.54374 0.55253 0.56147 0.56845 0.57370 0.58178 0.58347 0.59891 0.61102 0.62614 0.63064 0.64941 0.66026 0.67018 0.67549 0.69003 0.69583 0.70109 0.70630 0.71388 0.72953 0.74224 0.74436 0.76024 0.77271 0.78148 0.79418 0.81941 0.82230 0.83478 0.84707 0.85319 0.85777 0.86565 0.86666 0.87906 0.89492 0.91163 0.92196 0.92921 0.93223 0.93705 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1.17443 0.81382 0.76636 0.37385 0.86426 0.85223 0.81937 0.03019 -0.00300 0.18016 1.17428 0.81400 0.74650 0.58350 0.89211 0.95350 0.80728 0.13115 0.18744 0.22963 1.17459 0.81386 0.79668 0.26671 0.78653 0.88748 0.77239 0.09338 0.11346 0.17380 1.17442 0.81383 0.77184 0.31164 0.85977 0.83062 0.84893 0.03456 -0.01433 0.08673 1.17439 0.81386 0.72554 0.79676 0.79194 0.93510 0.83451 0.10674 0.27755 0.18275 1.17416 0.81429 0.72066 0.73439 0.94735 0.86912 0.92318 0.28247 0.17159 0.21351 1.17435 0.81419 0.73572 0.71241 0.83543 0.88081 0.88816 0.11839 0.15643 0.16289 1.17442 0.81398 0.74269 0.55150 0.87351 0.80351 0.91701 0.07764 0.21550 0.22003 1.17416 0.81429 0.72329 0.72727 0.94297 0.86690 0.93435 0.24241 0.14398 0.22038 1.17450 0.81403 0.75663 0.39825 0.86855 0.78037 0.88471 -0.01001 0.15332 -0.19000 1.17422 0.81432 0.72508 0.72917 0.89882 0.91525 0.91040 0.18951 0.21481 0.20889 1.17420 0.81431 0.72338 0.72929 0.92960 0.92512 0.87534 0.24301 0.21822 0.14979 0.50985 0.25261 0.51085 0.24152 0.50300 0.21009 0.50875 0.25725 0.50714 0.20678 0.50840 0.25961 0.51164 0.26407 0.51280 0.25548 0.51334 0.21624 0.50914 0.25576 0.50261 0.22564 0.50792 0.24934 0.46857 0.17103 0.47098 0.16389 0.51074 0.25407 0.50722 0.26767 0.50638 0.26976 0.51244 0.25479 0.50552 0.26295 0.50717 0.26542 0.48888 0.16353 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 43 44 45 46 47 48 49 Cl 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 C H H H H H H H H H H H H H H H H H H H H H -0.052916 -0.300003 -0.265178 -0.413580 -0.402760 -0.455688 -0.199540 0.276631 0.189672 0.040601 0.130763 -0.045021 0.240160 0.265268 -0.616523 0.488442 0.128326 -0.519386 0.121121 0.281999 -0.639134 -0.850722 -0.478796 -0.389796 -0.789998 0.369639 -0.780474 -0.782255 0.237543 0.247633 0.286918 0.233998 0.286085 0.231983 0.224290 0.231722 0.270419 0.235101 0.271751 0.242740 0.360407 0.365124 0.235187 0.225108 0.223854 0.232773 0.231529 0.227402 0.347583 0.00000 -1.32606247e+00 -8.61312639e-01 1.08821681e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3705 -2.1892 2.7660 4.8789 -128.2713 -170.0669 -173.2378 -12.4659 1.5425 10.9420 28.9207 -12.8749 -16.0458 -12.4659 1.5425 10.9420 -223.7511 -137.1349 -39.1469 -15.5185 -59.0479 42.9025 -30.5006 -26.4259 0.8754 15.9488 -13599.4088 -2998.4692 -1227.6419 -113.0155 -338.0146 -343.0239 173.5154 -334.1237 44.2972 -3085.3174 -2683.6809 -755.3003 -11.9497 -69.7833 -86.2992 0 -1722.5330576 6.332E-9 2.759E-5 21.5018203,-9.5721682,-11.929652,-9.2680632,1.1468135,8.1351438 C01 [X(C21H21Cl1O6)] -1.3260625 -0.8613126 1.0882168 @ -0.000005969 0.000002600 -0.000001493 0.000042478 0.000007231 -0.000042772 -0.000014394 -0.000007478 -0.000067386 -0.000109810 0.000120598 0.000001350 -0.000017064 0.000042446 -0.000013882 0.000017583 0.000004611 0.000068835 -0.000008957 -0.000020425 0.000009891 0.000034916 0.000026264 0.000031596 0.000009361 -0.000008319 -0.000005031 0.000002803 0.000022645 0.000035140 0.000007693 -0.000020035 0.000010005 0.000006752 0.000001891 0.000002870 -0.000062718 -0.000019643 0.000024855 -0.000025037 -0.000001761 -0.000001214 0.000002407 -0.000025580 0.000035904 0.000022041 -0.000008722 0.000014889 -0.000046793 -0.000027216 -0.000003250 -0.000003843 -0.000013728 0.000003576 0.000023950 0.000040145 0.000019348 0.000025064 -0.000065310 0.000014888 -0.000001627 0.000030146 -0.000000219 -0.000017432 -0.000010913 0.000016424 0.000000696 0.000014170 -0.000014169 0.000036728 0.000029962 -0.000022532 0.000005014 -0.000000984 -0.000037067 -0.000033700 -0.000019300 -0.000066465 0.000002886 0.000014017 0.000038954 0.000008914 0.000045884 0.000047257 0.000017180 -0.000017498 -0.000017003 -0.000015646 -0.000001980 -0.000020984 0.000015335 -0.000000830 0.000002332 0.000003896 0.000007920 -0.000006495 0.000009230 0.000006134 -0.000003871 0.000000842 -0.000004533 -0.000010161 0.000006764 -0.000008895 -0.000012420 0.000009994 0.000002367 0.000016485 -0.000018947 -0.000014604 -0.000002427 0.000001622 0.000001607 0.000011499 -0.000006175 -0.000000150 0.000006435 -0.000011850 0.000001900 0.000009393 0.000116508 -0.000066927 -0.000004053 -0.000002784 -0.000002982 0.000004631 0.000000933 -0.000002225 -0.000010303 0.000000620 0.000000819 0.000002389 0.000003957 0.000000423 -0.000007067 -0.000012804 -0.000004014 -0.000009792 -0.000000848 -0.000017459 -0.000002246 0.000005105 -0.000026083 -0.000003288 -0.000024871 -0.000006187 -0.000043351 383.6740999999997 AuxInfo=1/0/N:27,28,22,25,24,15,18,23,26,9,16,8,14,17,13,12,21,20,10,11,19,1,6,4,5,7,2,3/E:(1,2)/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:49ClOOOOOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s2;s11;s2s10;s11;s8;s12;s4s8;s13s17;s3s7s12;s5s14;s1s16s20;s9;s6s14;s15;s16;s24;s26;s26;s15;s15;s18;s22;s22;s22;s23;s23;s24;s25;s25;s25;s4;s5;s27;s27;s27;s28;s28;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000152840 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H21ClO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 383.6740999999997 0 1 AuxInfo=1/0/N:27,28,22,25,24,15,18,23,26,9,16,8,14,17,13,12,21,20,10,11,19,1,6,4,5,7,2,3/E:(1,2)/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:49ClOOOOOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s2;s11;s2s10;s11;s8;s12;s4s8;s13s17;s3s7s12;s5s14;s1s16s20;s9;s6s14;s15;s16;s24;s26;s26;s15;s15;s18;s22;s22;s22;s23;s23;s24;s25;s25;s25;s4;s5;s27;s27;s27;s28;s28;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28245.inp" -scrdir="/scratch/" chk=000152840-Freq.chk nprocshared=8 mem=21GB #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 000152840 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 35 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000042 0.056708 0.012710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.244213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2753.5788958735 330 768 330 106 106 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 49 49 49 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 0 0 0 0 0 0 0 383.6740999999997 AuxInfo=1/0/N:27,28,22,25,24,15,18,23,26,9,16,8,14,17,13,12,21,20,10,11,19,1,6,4,5,7,2,3/E:(1,2)/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:49ClOOOOOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s2;s11;s2s10;s11;s8;s12;s4s8;s13s17;s3s7s12;s5s14;s1s16s20;s9;s6s14;s15;s16;s24;s26;s26;s15;s15;s18;s22;s22;s22;s23;s23;s24;s25;s25;s25;s4;s5;s27;s27;s27;s28;s28;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.018199 0.000000 6.578927 2.852127 0.000000 9.565034 4.825545 5.622633 0.000000 3.000981 4.796501 6.619195 8.166368 0.000000 5.962031 3.217311 5.728507 4.968371 3.589113 0.000000 5.605937 4.061446 2.259090 7.764012 6.427128 6.759738 0.000000 8.799959 4.252678 3.732078 2.476992 8.125467 5.697960 5.931617 0.000000 8.043451 3.760079 2.432930 3.761475 7.728408 5.849721 4.597326 1.425420 0.000000 6.976883 2.454853 1.424568 4.201630 6.561297 4.952343 3.604485 2.443933 1.417621 0.000000 4.603760 1.416250 3.087348 5.729037 3.674417 3.176570 3.615073 5.026475 4.377230 3.046335 0.000000 4.147711 2.466895 2.532855 6.470726 4.233358 4.462563 2.423646 5.252548 4.290540 3.026233 1.423441 0.000000 6.755762 1.431505 2.466956 3.666899 5.754059 3.682528 4.330636 2.822199 2.458501 1.408776 2.387517 3.028622 0.000000 4.104196 2.396088 4.491604 6.255635 2.400486 2.417852 4.809039 6.016018 5.575432 4.327074 1.410466 2.495341 3.432651 0.000000 10.046277 5.781675 5.010920 2.925283 9.485507 6.989696 7.149666 1.529957 2.578330 3.862190 6.514121 6.651016 4.350741 7.470160 0.000000 2.834633 3.769635 3.759617 7.589989 3.765535 5.052907 2.957542 6.411339 5.458386 4.324385 2.466163 1.436962 4.360403 2.901063 7.723440 0.000000 8.594012 3.719111 4.221552 1.402215 7.452124 4.600478 6.376573 1.428514 2.462118 2.800783 4.620423 5.222866 2.410930 5.370363 2.553076 6.405433 0.000000 7.615352 2.436717 3.749117 2.389378 6.253647 3.429241 5.710485 2.478485 2.864329 2.446791 3.416088 4.264049 1.396988 4.088196 3.863827 5.484062 1.410884 0.000000 5.353725 2.937857 1.417187 6.595579 5.717336 5.612174 1.248181 4.917791 3.685567 2.533195 2.551467 1.498176 3.131564 3.856975 6.233697 2.524693 5.226302 4.502216 0.000000 2.767529 3.685271 5.255102 7.390569 1.388661 3.359049 5.073810 7.032589 6.497261 5.291512 2.413199 2.844964 4.620913 1.414805 8.425071 2.493509 6.506600 5.323608 4.331460 0.000000 1.843463 4.178536 4.929660 7.943711 2.464177 4.551999 4.297862 7.162569 6.409071 5.251760 2.762776 2.421451 4.952550 2.449346 8.497125 1.406987 6.912948 5.870767 3.786864 1.419883 0.000000 8.623134 4.989969 2.831620 5.052225 8.768171 7.255596 4.610395 2.576092 1.519663 2.537383 5.428911 4.982100 3.840968 6.709934 3.029379 5.988701 3.873381 4.383441 4.041770 7.470905 7.126022 0.000000 5.305751 2.814947 5.463771 5.994166 2.846615 1.486751 6.100315 6.328382 6.180802 5.023903 2.545483 3.874024 3.814569 1.508389 7.755607 4.409357 5.379438 4.032302 5.087911 2.548292 3.843381 7.497137 0.000000 11.297801 6.547697 6.110317 2.870426 10.448467 7.597990 8.330184 2.562572 3.758888 4.914250 7.482956 7.805360 5.166673 8.374023 1.525762 8.971256 3.055397 4.418925 7.398271 9.454790 9.681342 4.275945 8.429199 0.000000 3.145397 5.051564 4.239835 8.620433 5.006706 6.520762 2.853480 7.125151 6.016467 5.068905 3.873876 2.585201 5.453674 4.415923 8.296449 1.515224 7.378184 6.634986 2.971709 3.874166 2.544363 6.181878 5.924249 9.651187 0.000000 12.303731 7.708377 7.429628 3.442689 11.362262 8.369692 9.639927 3.779055 5.046249 6.194662 8.617681 8.999006 6.343662 9.398816 2.600841 10.112594 4.055850 5.435197 8.682308 10.456978 10.740558 5.518683 9.346842 1.369598 10.808206 0.000000 13.572636 8.634507 8.528864 4.306269 12.437664 9.256339 10.771944 4.992240 6.240252 7.305804 9.675148 10.161858 7.345467 10.426277 3.973732 11.348586 5.085109 6.364090 9.822687 11.571510 11.952257 6.734054 10.222619 2.510897 12.109773 1.520061 0.000000 12.436492 8.434623 8.128464 4.060272 11.614859 8.743788 10.252769 4.458269 5.707123 6.887225 9.164811 9.484894 7.055901 9.852293 3.168048 10.450720 4.750458 6.131783 9.280744 10.776474 11.011613 6.094281 9.848419 2.558584 11.081118 1.518796 2.559992 0.000000 9.934778 6.211281 5.546990 3.097206 9.436339 7.009427 7.578393 2.163963 3.177582 4.384993 6.772614 6.889433 4.800297 7.608777 1.108346 7.817866 2.945275 4.236055 6.631728 8.448265 8.502289 3.592423 7.908996 2.173309 8.361874 2.760568 4.268166 2.756988 0.000000 10.333044 6.257700 4.967944 3.998986 10.049130 7.804146 6.995991 2.160534 2.651646 4.061506 6.932182 6.862923 4.852249 8.010310 1.105116 7.904853 3.451818 4.635424 6.232419 8.905447 8.820024 2.503716 8.448219 2.145964 8.296148 3.170104 4.460867 3.698472 1.765876 0.000000 7.694282 2.661909 4.629095 2.619268 5.929285 2.708144 6.415530 3.471362 3.955272 3.433778 3.601204 4.711821 2.164288 3.914816 4.737878 5.845139 2.186888 1.091627 5.196320 5.198448 5.988888 5.474186 3.470203 5.104720 7.136552 5.964896 6.760376 6.625472 5.021449 5.600815 0.000000 8.700715 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2.168154 8.068277 7.351789 4.025971 4.087811 2.677657 6.976751 6.384406 10.347245 1.100838 11.439886 12.787824 11.589271 8.900432 8.977202 7.793896 6.971102 6.352308 8.019405 6.985683 6.713062 10.581648 0.000000 3.591638 5.445215 4.541676 9.356005 5.491922 7.178082 2.678780 7.791661 6.594345 5.577705 4.340246 3.057013 5.990363 4.912753 8.998409 2.163588 8.065952 7.264060 3.187176 4.396697 3.119500 6.680798 6.397715 10.313158 1.104363 11.526127 12.779908 11.895337 9.163205 8.939734 7.762488 6.920495 5.873332 7.611270 6.737092 6.801204 10.367799 1.789757 0.000000 4.118607 5.141662 3.759806 8.281644 5.832190 6.857953 2.547729 6.558401 5.383459 4.625777 4.155345 2.774536 5.269254 4.940777 7.616448 2.175342 7.005829 6.447036 2.710698 4.619276 3.393694 5.342839 6.422866 9.019628 1.101118 10.179237 11.511051 10.431208 7.683450 7.508507 7.093252 5.397474 4.628765 6.344896 6.828001 7.013827 9.199445 1.793630 1.764130 0.000000 10.368046 5.633136 6.062411 1.003056 9.107643 5.964667 8.266236 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6.088048 9.677989 11.049956 2.324619 12.803420 12.647389 11.479263 3.498999 13.209134 0.000000 13.826243 8.936918 9.141513 4.353424 12.503933 9.192052 11.393974 5.541593 6.879503 7.844523 9.971425 10.576248 7.706806 10.592022 4.649685 11.739767 5.377217 6.585188 10.377093 11.740303 12.227520 7.530942 10.251773 3.256255 12.591400 2.179192 1.107669 2.828956 4.799029 5.296355 6.815636 7.615249 8.581392 7.163512 10.023781 11.191191 3.473676 13.231011 13.299597 12.057884 3.470735 13.302175 1.791526 0.000000 14.449011 9.606830 9.286987 5.345069 13.433133 10.310707 11.501559 5.794734 6.966960 8.125321 10.623364 11.027361 8.285947 11.420565 4.606577 12.194891 6.054248 7.370605 10.608754 12.538136 12.853188 7.265302 11.274514 3.235885 12.872507 2.174453 1.108003 2.834147 4.842903 4.893054 7.821027 7.283401 8.314703 6.703082 11.034721 12.278913 3.434540 13.542101 13.539760 12.212278 4.360443 14.190757 1.789930 1.775705 0.000000 11.567776 7.960920 7.564031 3.894704 10.901788 8.233680 9.602317 4.014546 5.180092 6.351097 8.551640 8.787432 6.580269 9.227960 2.776317 9.661335 4.401432 5.747085 8.633692 10.056508 10.216246 5.542599 9.336217 2.742806 10.235957 2.203836 3.526137 1.101859 2.032111 3.315273 6.299458 5.116550 6.618880 5.540678 9.458406 10.292962 3.832641 10.686474 11.091260 9.576985 3.151948 11.501826 4.371723 3.817313 3.873437 0.000000 13.282092 9.372696 8.830765 5.128473 12.603208 9.812324 10.916228 5.261692 6.400338 7.668987 10.088578 10.315344 7.969232 10.833452 3.832824 11.261304 5.727183 7.127043 10.013810 11.729811 11.887774 6.561943 10.892551 3.232219 11.791696 2.165494 2.872722 1.108072 3.451250 4.091647 7.677371 6.186840 7.652331 6.280607 10.912379 11.871490 4.128064 12.292033 12.593964 11.074273 4.205178 13.230696 3.869442 3.260103 2.703076 1.783565 0.000000 12.790328 8.832864 8.838852 4.191551 11.774832 8.768985 10.974270 5.127740 6.460036 7.528574 9.563880 10.007025 7.514823 10.118023 4.020011 10.951184 5.140619 6.447707 9.938948 11.044799 11.390968 7.008035 9.974050 3.323715 11.674603 2.172732 2.772289 1.107022 3.550417 4.694218 6.773985 6.736817 8.098211 6.901496 10.021646 10.884964 4.208504 12.143244 12.522861 11.094454 3.364685 12.445842 3.797745 2.587448 3.103759 1.788652 1.774788 0.000000 6.678790 4.040220 6.646374 5.270464 4.060478 0.991488 7.710560 6.354132 6.648156 5.815042 4.111810 5.429169 4.491898 3.262352 7.574002 5.989878 5.136381 4.039897 6.569731 4.106179 5.387515 8.094696 2.031334 8.035213 7.466210 8.700465 9.478074 9.064400 7.575472 8.457318 3.137481 8.450733 8.355622 8.808108 2.500790 2.313425 8.118654 7.821677 8.105871 7.835569 6.266675 4.976622 9.414501 9.303928 10.553096 8.624948 10.156236 8.976616 0.000000 C21H21ClO6 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 0 0 0 0 0 0 0 383.6740999999997 AuxInfo=1/0/N:27,28,22,25,24,15,18,23,26,9,16,8,14,17,13,12,21,20,10,11,19,1,6,4,5,7,2,3/E:(1,2)/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:49ClOOOOOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s2;s11;s2s10;s11;s8;s12;s4s8;s13s17;s3s7s12;s5s14;s1s16s20;s9;s6s14;s15;s16;s24;s26;s26;s15;s15;s18;s22;s22;s22;s23;s23;s24;s25;s25;s25;s4;s5;s27;s27;s27;s28;s28;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3127241 0.0791871 0.0701586 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= 23005 NPrTT= 117053 LenC2= 18250 LenP2D= 55420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.77D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 302 302 302 302 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1721.99306091297 -1721.29267939498 0.700381517989 -1722.12650661079 -0.833827215805 -1722.48650702015 -0.360000409363 -1722.49624612438 -0.009739104233 -1722.52900929219 -0.032763167809 -1722.53227040848 -0.003261116291 -1722.53277062306 -0.000500214572 -1722.53286891601 -0.000098292958 -1722.53287501112 -0.000006095110 -1722.53297346662 -0.000098455500 -1722.53297348157 -0.000000014948 -1722.53297421923 -0.000000737660 -1722.53297451256 -0.000000293324 -1722.53297458856 -0.000000076003 -1722.53297459440 -0.000000005846 -1722.53297459513 -0.000000000722 -1722.53297459527 -0.000000000147 -1722.53297459527 0.000000000005 -1722.53297460 19 1.715279610848e+03 -9.548650590855e+03 3.357259109538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1509909112. IVT= 350512 IEndB= 350512 NGot= 2818572288 MDV= 1326795357 LenX= 1326795357 LenY= 1326686016 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= 54615 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1509573227. 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 6.41D+02 9.13D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 2.37D+02 1.87D+00. 147 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 1.08D+00 7.68D-02. 147 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 7.74D-04 1.76D-03. 104 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.75D-07 2.16D-05. 21 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.90D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 6.38D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 716 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.996 14.746 275.557 5.957 4.109 172.545 595.367 35.245 588.811 11.285 -4.051 314.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5718.600S Sat Sep 2 07:03:51 2017 -100.73228 -18.81705 -18.81361 -18.80436 -18.77738 -18.76216 -18.76083 -10.04087 -10.00252 -9.99063 -9.98164 -9.96935 -9.96521 -9.96484 -9.95704 -9.95178 -9.94308 -9.93387 -9.93299 -9.92670 -9.91896 -9.91748 -9.91381 -9.90509 -9.90225 -9.90156 -9.89828 -9.89269 -9.21111 -7.03645 -7.02368 -7.02273 -1.01551 -1.00162 -0.98882 -0.95847 -0.94326 -0.92276 -0.82938 -0.79427 -0.78280 -0.75759 -0.73859 -0.72043 -0.70044 -0.69252 -0.66693 -0.65902 -0.63964 -0.63328 -0.61993 -0.60514 -0.59118 -0.57770 -0.55508 -0.53915 -0.52571 -0.51433 -0.50136 -0.48381 -0.47572 -0.46834 -0.46261 -0.45283 -0.43036 -0.42531 -0.41825 -0.40910 -0.40491 -0.40023 -0.39609 -0.39197 -0.38658 -0.38532 -0.38216 -0.37640 -0.37281 -0.37144 -0.36443 -0.36431 -0.35706 -0.35380 -0.35151 -0.34938 -0.34174 -0.34001 -0.33327 -0.32989 -0.32502 -0.31931 -0.31745 -0.31058 -0.30649 -0.29917 -0.29623 -0.28491 -0.27682 -0.26518 -0.25485 -0.23812 -0.23015 -0.22400 -0.21946 -0.21892 -0.21230 -0.18691 -0.08843 -0.06022 -0.04694 -0.04211 -0.03220 -0.03119 -0.01230 0.02759 0.04209 0.04502 0.05621 0.07155 0.08367 0.08578 0.09284 0.09523 0.10105 0.10479 0.10869 0.11515 0.11902 0.12416 0.12988 0.13193 0.13804 0.14029 0.14381 0.14736 0.15609 0.15924 0.16203 0.16651 0.16813 0.17096 0.17389 0.17881 0.18110 0.18702 0.19366 0.19654 0.19896 0.21209 0.21471 0.21754 0.22343 0.22865 0.23657 0.23871 0.24119 0.24540 0.24864 0.25388 0.25822 0.26117 0.26403 0.26977 0.27591 0.28592 0.29155 0.29795 0.30238 0.30787 0.31404 0.31790 0.32152 0.32907 0.33763 0.33879 0.34292 0.34467 0.34571 0.34981 0.35707 0.36205 0.36667 0.36820 0.37584 0.38079 0.38489 0.38990 0.39428 0.39701 0.39863 0.40528 0.41021 0.42283 0.42567 0.42902 0.43393 0.44310 0.44770 0.45279 0.45991 0.46021 0.47072 0.47544 0.47729 0.48981 0.49160 0.50025 0.50968 0.51860 0.53309 0.54375 0.55253 0.56147 0.56848 0.57370 0.58181 0.58348 0.59893 0.61105 0.62618 0.63063 0.64942 0.66027 0.67019 0.67549 0.69002 0.69581 0.70109 0.70626 0.71389 0.72957 0.74223 0.74435 0.76023 0.77269 0.78148 0.79419 0.81946 0.82230 0.83479 0.84708 0.85319 0.85779 0.86567 0.86665 0.87908 0.89494 0.91167 0.92196 0.92922 0.93224 0.93707 0.95414 0.96349 0.96516 0.97395 0.98340 0.99361 1.00775 1.01922 1.03146 1.03802 1.04426 1.07067 1.07257 1.08869 1.09407 1.09725 1.10821 1.11401 1.11717 1.12038 1.12495 1.12946 1.13564 1.15041 1.16230 1.17027 1.17957 1.18966 1.20804 1.23502 1.24325 1.26322 1.26907 1.28362 1.29642 1.31377 1.33216 1.34703 1.37514 1.40767 1.41853 1.66593 1.70209 1.72248 1.74293 1.76596 1.80934 5.85709 5.88945 5.92254 8.83265 22.25223 22.31277 22.42974 22.49066 22.55003 22.55542 22.57429 22.58729 22.59478 22.60086 22.62907 22.63199 22.63917 22.65502 22.66475 22.68015 22.70085 22.72093 22.73442 22.80930 22.83038 41.47967 41.49758 41.53131 41.54407 41.55411 41.57826 217.74110 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 43 44 45 46 47 48 49 Cl 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 C H H H H H H H H H H H H H H H H H H H H H -0.052910 -0.300098 -0.265240 -0.413600 -0.402759 -0.455731 -0.199549 0.276694 0.189507 0.040857 0.131199 -0.045150 0.240148 0.265150 -0.616485 0.488451 0.128296 -0.519367 0.121007 0.281968 -0.639102 -0.850696 -0.478686 -0.389756 -0.790017 0.369615 -0.780393 -0.782195 0.237520 0.247623 0.286877 0.233974 0.286071 0.231961 0.224253 0.231733 0.270380 0.235118 0.271759 0.242738 0.360397 0.365123 0.235165 0.225090 0.223839 0.232756 0.231508 0.227378 0.347582 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 Cl 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 C -0.052910 -0.300098 -0.265240 -0.053203 -0.037636 -0.108149 -0.199549 0.276694 0.189507 0.040857 0.131199 -0.045150 0.240148 0.265150 -0.131342 0.488451 0.128296 -0.232490 0.121007 0.281968 -0.639102 -0.098690 -0.022700 -0.119376 -0.040401 0.369615 -0.096300 -0.090554 0.00000 -1.28539262e+00 -9.03594670e-01 1.10295468e+00 3.89996091e+02 1.47457334e+01 2.75556985e+02 5.95743698e+00 4.10895281e+00 1.72545188e+02 -4.9919 -2.3314 -0.0011 -0.0003 0.0009 4.0630 17.9216 28.0833 37.1198 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8555 28.0064 37.1139 43.2568 46.8682 62.7134 73.0424 83.6998 96.4703 100.6092 109.2034 128.1128 129.1518 159.9698 163.7585 168.4776 172.5281 185.6313 187.5097 209.4661 230.8001 240.4023 256.3300 271.9674 282.0818 296.6354 308.0840 317.0014 323.9289 325.5442 334.5611 359.4311 369.5778 390.4927 404.3446 424.2648 425.9754 448.1108 472.9416 483.9582 494.6354 506.3990 520.4783 533.7211 554.3525 578.0965 583.2294 603.3765 616.7959 626.7982 638.9656 670.3286 679.6224 695.2999 715.8509 726.0908 763.4651 787.3936 793.6840 832.3394 854.7919 868.1482 880.1223 924.1495 930.5577 940.6616 947.5607 977.7009 1000.2031 1003.2374 1015.1746 1025.1924 1037.5642 1039.2177 1045.2197 1057.5755 1069.6186 1081.2403 1089.2213 1109.9951 1156.6015 1177.9265 1183.1660 1195.6987 1205.7319 1224.8527 1230.2402 1247.9826 1263.0486 1291.6158 1316.7978 1339.0879 1358.4854 1365.2054 1385.2381 1387.9592 1390.7927 1398.3789 1401.2630 1406.1108 1410.5267 1425.8233 1446.4255 1448.6058 1454.2272 1454.5742 1461.1870 1463.7964 1466.2604 1470.8945 1473.6048 1476.2362 1479.3173 1492.6121 1574.6388 1595.7158 1600.7302 1617.1060 1632.7769 1670.5561 2964.7567 2971.4913 2980.7797 2981.1042 2995.8437 3008.1273 3037.6343 3038.0987 3043.0895 3053.5147 3057.7248 3083.7317 3089.5900 3093.0003 3095.9044 3115.0783 3120.0181 3194.6232 3306.0581 3478.6058 3554.0955 6.0997 3.2191 4.6360 4.3769 4.9118 5.0721 5.3414 3.7321 3.6613 1.3812 3.0000 1.3254 2.0817 1.3792 1.1539 1.3241 2.4609 4.3005 8.0496 6.3116 5.9219 3.7414 3.5052 4.0432 2.5351 4.6060 7.9480 5.0812 5.6054 4.4953 5.1695 5.8065 4.2209 6.1340 2.9148 5.1772 6.1817 2.7463 6.5151 1.1869 4.1796 3.7462 4.3811 3.8047 4.7434 6.2617 7.4700 4.7977 1.2585 4.9009 5.7669 5.6705 7.4010 5.6170 9.0380 4.0946 4.5896 2.4023 7.0657 4.4652 1.6418 1.9086 2.9778 2.1094 6.9981 3.5766 1.3848 3.3961 2.5210 1.4932 2.3607 2.4757 1.5935 1.5337 2.1121 2.1071 3.5239 1.6760 4.7287 2.2133 1.4056 1.6502 1.4995 3.0685 1.2942 2.4183 1.7424 1.8178 1.5244 1.5864 6.1616 5.6923 1.4699 6.6569 4.1774 3.2818 1.2780 1.2211 1.2207 1.2923 1.3798 2.7581 4.3123 1.1223 2.7517 1.0683 1.2590 1.0513 1.1686 1.0609 1.0777 1.1635 1.2987 1.0553 6.7156 9.1347 9.3247 6.9584 11.7403 6.0730 1.0375 1.0389 1.0399 1.0615 1.0565 1.0380 1.0959 1.0964 1.0961 1.0977 1.1071 1.0935 1.0944 1.0953 1.0970 1.0960 1.1008 1.0932 1.0664 1.0645 1.0666 0.0011 0.0015 0.0038 0.0048 0.0064 0.0118 0.0168 0.0154 0.0201 0.0082 0.0211 0.0128 0.0205 0.0208 0.0182 0.0221 0.0432 0.0873 0.1668 0.1632 0.1859 0.1274 0.1357 0.1762 0.1189 0.2388 0.4445 0.3008 0.3465 0.2807 0.3409 0.4420 0.3397 0.5511 0.2808 0.5491 0.6609 0.3249 0.8586 0.1638 0.6025 0.5660 0.6993 0.6386 0.8588 1.2329 1.4971 1.0291 0.2821 1.1344 1.3872 1.5012 2.0141 1.5999 2.7288 1.2719 1.5762 0.8775 2.6224 1.8226 0.7068 0.8475 1.3590 1.0614 3.5704 1.8646 0.7326 1.9127 1.4860 0.8855 1.4334 1.5331 1.0107 0.9759 1.3595 1.3886 2.3754 1.1544 3.3054 1.6067 1.1078 1.3491 1.2368 2.5848 1.1086 2.1376 1.5537 1.6681 1.4328 1.5593 6.2948 6.0139 1.5983 7.3100 4.7228 3.7249 1.4565 1.4069 1.4122 1.5054 1.6175 3.3036 5.3156 1.3875 3.4286 1.3317 1.5838 1.3273 1.4803 1.3523 1.3788 1.4939 1.6745 1.3852 9.8107 13.7043 14.0773 10.7210 18.4410 9.9856 5.3731 5.4047 5.4440 5.5578 5.5868 5.5340 5.9577 5.9625 5.9804 6.0303 6.0984 6.1264 6.1551 6.1737 6.1948 6.2661 6.3137 6.5735 6.8673 7.5897 7.9377 0.8031 0.5762 0.5245 1.5388 0.7716 0.7901 2.3874 3.3345 0.3364 0.7858 0.7412 2.5373 0.6257 77.7556 20.0830 30.3438 8.0750 3.6724 0.7465 0.0641 3.1780 1.6145 0.8108 7.6374 1.4085 1.0127 0.8259 0.3437 11.0310 8.4109 4.6239 1.7867 1.1323 2.6338 0.4991 0.9784 1.8260 6.8923 3.3423 120.2223 2.3196 3.3162 23.5120 14.1344 11.0535 22.0947 16.8969 13.5535 84.8980 1.1197 0.4348 10.3572 47.1877 39.1816 18.4438 4.3537 1.8270 0.9222 4.4035 11.3810 25.2544 10.6146 19.4912 14.9209 33.6698 91.4515 0.7488 59.3195 80.6942 7.8578 2.0254 4.5548 20.3150 2.7758 43.1288 138.5046 4.4993 3.8712 335.9721 40.3153 102.2178 43.4164 160.8331 1.9938 79.6092 348.2034 9.4063 112.2665 97.3505 3.1202 17.5325 16.7769 5.3157 67.3300 51.4584 14.0218 29.7097 13.7091 8.5274 34.4727 14.9044 157.7636 51.2066 8.8528 28.2311 3.8657 43.1440 18.3850 9.0318 18.6673 15.1809 25.8653 103.4409 16.1517 66.6146 16.6030 188.3483 53.1488 368.2413 8.5001 33.2920 43.5554 25.4274 26.0879 46.6382 5.6721 15.1026 1.6526 27.2978 15.5939 13.6972 5.4524 33.0659 7.6017 35.2437 5.8862 10.6191 3.3163 631.1642 91.6512 4.6716 17 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.13 -0.04 0.15 0.03 0.03 -0.09 0.03 0.02 -0.09 0.04 0.02 -0.06 -0.09 -0.02 0.07 -0.05 0.01 -0.10 0.04 0.01 -0.04 0.03 0.02 -0.07 0.02 0.03 -0.09 0.02 0.03 -0.10 0.00 0.01 -0.05 -0.01 0.01 -0.03 0.02 0.03 -0.10 -0.02 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