Gaussian 09 GINC-KIMIK2025 CBGUSER 000258354 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.21039999999977 0 1 AuxInfo=1/0/N:13,26,23,24,25,21,22,19,20,17,18,8,11,16,14,9,7,15,12,10,6,5,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,19.3,21.1,22.1/rA:46OOOOO1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s1s8;s1s3s7;s4s9;s2s5;s3;s12;s4s6;s15;s14;s14;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s7;s8;s8;s9;s10;s11;s11;s13;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28194.inp" -scrdir="/scratch/" chk=000258354.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 000258354 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 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 1 1 1 1 1 1 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 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 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 9 10 7 12 10 13 11 15 12 15 8 10 27 9 28 29 11 30 31 32 33 14 34 35 36 17 18 16 19 20 21 37 22 38 24 39 25 40 23 41 23 42 43 26 44 26 45 46 1.4563 1.4346 1.4528 1.3866 1.4193 1.4474 1.4528 1.3833 1.2095 1.2086 1.532 1.5539 1.1103 1.5374 1.1171 1.1003 1.5333 1.1146 1.1044 1.1038 1.1112 1.4808 1.0964 1.0986 1.0917 1.4043 1.4026 1.4848 1.4021 1.4008 1.3964 1.0933 1.3971 1.0933 1.3965 1.0902 1.398 1.1023 1.3996 1.0895 1.3992 1.0894 1.0904 1.4003 1.0886 1.3981 1.0901 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 10 11 2 2 2 8 8 10 7 7 7 9 9 28 1 1 1 8 8 11 1 1 1 3 3 7 4 4 4 9 9 32 2 2 5 3 3 3 34 34 35 12 12 17 4 4 6 15 15 19 14 14 21 14 14 22 16 16 24 16 16 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 10 12 13 15 8 10 27 10 27 27 9 28 29 28 29 29 8 11 30 11 30 30 3 7 31 7 31 31 9 32 33 32 33 33 5 14 14 34 35 36 35 36 36 17 18 18 6 16 16 19 20 20 21 37 37 22 38 38 24 39 39 25 40 40 23 41 41 23 42 42 22 43 43 26 44 44 26 45 45 25 46 46 111.43 116.9601 114.3762 117.4788 105.4224 111.8395 108.5064 105.064 114.4574 111.4329 105.4792 109.333 112.4363 110.8714 112.3784 106.3873 107.071 108.877 102.8198 115.2728 112.4968 109.475 110.2098 105.4159 105.0802 106.4324 111.8679 117.5646 109.4806 103.4512 110.1831 112.1736 110.7678 110.5491 120.9326 110.1733 128.8827 102.4659 109.4594 110.4495 110.6683 111.4747 111.9201 118.2286 121.3063 120.4541 121.7181 109.1953 129.0646 119.4488 119.515 120.9974 119.5797 119.7013 120.7186 119.5917 119.7279 120.68 119.3178 120.2161 120.4652 119.1781 119.8822 120.9341 120.0415 119.8887 120.0695 120.0456 119.8722 120.0821 120.2867 119.8374 119.8758 120.0219 119.9203 120.057 120.1724 119.7239 120.103 120.3076 119.7689 119.9232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 10 10 10 9 9 9 12 12 12 7 7 13 13 13 10 10 10 15 15 15 11 11 2 2 2 10 10 10 27 27 27 2 2 2 8 8 8 27 27 27 7 7 7 28 28 28 29 29 29 1 1 1 8 8 8 30 30 30 2 2 5 5 12 12 18 18 12 12 17 17 4 4 6 6 15 15 20 20 15 15 19 19 14 14 37 37 14 14 38 38 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 44 44 20 20 45 45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 9 9 9 10 10 10 7 7 7 12 12 10 10 10 13 13 13 11 11 11 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 8 11 30 3 7 31 8 10 27 5 14 1 7 31 34 35 36 9 32 33 6 16 9 28 29 9 28 29 9 28 29 1 3 31 1 3 31 1 3 31 1 11 30 1 11 30 1 11 30 4 32 33 4 32 33 4 32 33 17 18 17 18 21 37 21 37 22 38 22 38 19 20 19 20 24 39 24 39 25 40 25 40 23 41 23 41 23 42 23 42 26 44 26 44 26 45 26 45 22 43 22 43 21 43 21 43 25 46 25 46 24 46 24 46 10.6259 -114.6134 129.3361 92.9088 -21.5601 -146.4107 -165.4831 80.8755 -42.442 -1.6856 177.1917 62.544 176.366 -53.9741 -179.7403 -62.2571 61.4057 -111.6867 128.5624 10.3695 -11.7971 169.7628 -135.577 -16.3067 101.62 -17.2902 101.9801 -140.0933 105.2664 -135.4632 -17.5366 137.5567 20.4958 -105.8037 23.6933 -93.3676 140.3329 -100.7964 142.1427 15.8432 5.053 126.3352 -107.1822 -113.1913 8.0909 134.5734 127.8931 -110.8247 15.6579 89.5231 -156.2334 -32.182 -30.7758 83.4677 -152.4809 -158.7832 -44.5397 79.5117 161.0922 -20.1136 -20.145 158.6492 178.9483 -0.8154 0.1434 -179.6204 -178.6721 1.5322 0.0956 -179.7002 118.8679 -63.3754 -59.4231 118.3336 177.792 -1.8689 0.0694 -179.5915 -177.1767 1.972 0.5444 179.6931 -0.287 179.9172 179.4743 -0.3215 -0.1908 179.6861 179.6029 -0.5202 -0.4898 179.8412 179.1702 -0.4988 -0.7393 178.9675 -179.8787 -0.172 0.1932 -179.7031 179.9887 0.0924 0.0477 179.944 -179.8289 0.0674 0.2957 -179.5094 179.9642 0.1591 0.3268 -179.8684 -179.3788 0.426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 276 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 46 46 46 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= 99396 LenC2= 16976 LenP2D= 52984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.61D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00250 0.00486 0.00606 0.00892 0.01038 0.01074 0.01144 0.01525 0.01735 0.01741 0.02048 0.02074 0.02079 0.02091 0.02093 0.02097 0.02102 0.02104 0.02107 0.02108 0.02110 0.02113 0.02115 0.02118 0.02134 0.02201 0.02237 0.02961 0.03094 0.03322 0.04142 0.05009 0.05102 0.05210 0.05422 0.05764 0.05870 0.06037 0.06319 0.06723 0.06870 0.07817 0.08396 0.08800 0.09401 0.10071 0.10572 0.11339 0.12614 0.13919 0.15645 0.15947 0.15960 0.15995 0.15998 0.15999 0.16000 0.16000 0.16001 0.16004 0.16010 0.16015 0.16177 0.16266 0.17331 0.19834 0.21001 0.21975 0.22000 0.22005 0.22032 0.23043 0.23515 0.23575 0.24454 0.24708 0.24979 0.25057 0.25508 0.25706 0.26627 0.27523 0.27717 0.28067 0.28436 0.29374 0.32065 0.32173 0.32389 0.32514 0.32752 0.33254 0.33294 0.33462 0.33698 0.33862 0.34096 0.34398 0.34436 0.34457 0.34567 0.34768 0.34791 0.34813 0.34866 0.34878 0.34889 0.34974 0.35246 0.36829 0.38099 0.38374 0.38881 0.41471 0.41741 0.41753 0.41814 0.42105 0.45214 0.45438 0.45499 0.45565 0.45689 0.45837 0.46090 0.46500 0.47142 0.50411 0.52552 0.90221 1.00493 RFO step: Lambda=-5.00283548D-08. 1 2 0.00171303 0.00000078 0.00000038 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 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 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 D114 2.83747 2.77673 2.78488 2.64876 2.72793 2.78163 2.78965 2.64146 2.37522 2.37418 2.90728 2.92799 2.08826 2.92786 2.08190 2.08107 2.88660 2.09359 2.08763 2.09191 2.08701 2.81404 2.07966 2.08809 2.09587 2.68240 2.68222 2.81772 2.68139 2.68544 2.66348 2.06940 2.66604 2.06612 2.66424 2.06961 2.66673 2.06981 2.67540 2.06975 2.67485 2.06995 2.07090 2.67566 2.06991 2.67535 2.07025 2.07110 1.90992 2.01912 1.96081 2.04526 1.89687 2.00554 1.90158 1.80724 1.96993 1.88338 1.80582 1.89222 1.96200 1.92697 1.96142 1.91235 1.85156 1.92658 1.84075 2.01815 1.94484 1.87440 1.97920 1.80446 1.84997 1.89375 1.93442 2.00028 1.88075 1.90919 1.91064 1.93708 1.93193 1.89411 2.13623 1.95664 2.19029 1.84966 1.93148 1.93057 1.92033 1.91579 1.91515 2.05801 2.13105 2.09412 2.14218 1.94046 2.20054 2.06149 2.12373 2.09796 2.09469 2.07044 2.11806 2.09039 2.08134 2.11145 2.09359 2.07094 2.11866 2.08538 2.08477 2.11302 2.09417 2.09353 2.09549 2.09753 2.09180 2.09386 2.09548 2.09384 2.09387 2.09366 2.09380 2.09573 2.10002 2.08909 2.09407 2.09575 2.09333 2.09410 0.09613 -2.10258 2.16117 1.58309 -0.46396 -2.57401 -3.09954 1.16873 -0.94653 0.03434 -3.11570 1.18501 -3.10398 -0.89322 3.11374 -1.08804 1.03824 -3.12657 1.04901 -1.02434 -0.03696 3.10768 -2.72847 -0.68234 1.43439 -0.58866 1.45746 -2.70899 1.44323 -2.79383 -0.67710 2.71805 0.61190 -1.56028 0.65209 -1.45406 2.65694 -1.43997 2.73707 0.56489 0.31454 2.45632 -1.68021 -1.70705 0.43473 2.58138 2.43526 -1.70615 0.44050 1.25934 -2.93382 -0.82943 -0.84219 1.24784 -2.93096 -3.02559 -0.93556 1.16882 -3.09184 0.05469 0.04099 -3.09567 -3.13941 0.00166 -0.00264 3.13842 3.13904 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-0.00013 0.00006 0.00002 0.00002 0.00004 -0.00001 0.00004 0.00008 0.00011 0.00001 -0.00012 -0.00012 -0.00006 -0.00009 -0.00004 0.00004 0.00010 0.00003 0.00022 -0.00015 -0.00008 0.00001 -0.00004 0.00004 0.00000 -0.00005 0.00005 0.00003 0.00004 0.00003 0.00000 -0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00009 0.00000 -0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00052 -0.00061 -0.00057 0.00022 0.00026 0.00028 -0.00027 -0.00033 -0.00033 -0.00002 -0.00011 0.00043 0.00031 0.00045 -0.00009 -0.00005 -0.00007 0.00161 0.00156 0.00164 0.00014 0.00019 -0.00053 -0.00055 -0.00050 -0.00043 -0.00044 -0.00040 -0.00056 -0.00057 -0.00053 0.00019 0.00028 0.00010 0.00011 0.00020 0.00002 0.00025 0.00035 0.00017 0.00055 0.00070 0.00045 0.00054 0.00069 0.00044 0.00052 0.00066 0.00041 -0.00012 -0.00016 -0.00013 -0.00025 -0.00029 -0.00026 -0.00001 -0.00005 -0.00002 0.00008 0.00004 -0.00001 -0.00005 -0.00002 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00003 -0.00014 -0.00013 -0.00008 -0.00008 -0.00004 -0.00001 -0.00005 -0.00002 0.00005 0.00001 0.00006 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00006 -0.00003 -0.00008 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 0.00004 0.00000 0.00001 0.00005 0.00006 2.83727 2.77697 2.78482 2.64886 2.72775 2.78153 2.78961 2.64144 2.37520 2.37420 2.90730 2.92795 2.08826 2.92785 2.08189 2.08108 2.88664 2.09361 2.08763 2.09189 2.08703 2.81400 2.07966 2.08810 2.09588 2.68240 2.68222 2.81772 2.68140 2.68538 2.66347 2.06940 2.66603 2.06612 2.66423 2.06961 2.66675 2.06977 2.67539 2.06975 2.67485 2.06994 2.07089 2.67568 2.06990 2.67533 2.07025 2.07110 1.90994 2.01914 1.96089 2.04543 1.89691 2.00561 1.90163 1.80723 1.96983 1.88332 1.80568 1.89228 1.96202 1.92700 1.96146 1.91234 1.85161 1.92667 1.84086 2.01816 1.94472 1.87428 1.97914 1.80437 1.84993 1.89378 1.93451 2.00031 1.88097 1.90904 1.91056 1.93709 1.93189 1.89415 2.13622 1.95659 2.19034 1.84969 1.93151 1.93061 1.92033 1.91574 1.91510 2.05801 2.13104 2.09413 2.14228 1.94045 2.20045 2.06149 2.12374 2.09795 2.09468 2.07044 2.11806 2.09038 2.08134 2.11146 2.09359 2.07094 2.11865 2.08541 2.08477 2.11299 2.09416 2.09352 2.09550 2.09753 2.09180 2.09386 2.09548 2.09384 2.09387 2.09367 2.09378 2.09574 2.10002 2.08907 2.09410 2.09574 2.09335 2.09410 0.09561 -2.10319 2.16059 1.58332 -0.46370 -2.57373 -3.09981 1.16840 -0.94687 0.03433 -3.11581 1.18544 -3.10367 -0.89276 3.11365 -1.08809 1.03818 -3.12495 1.05057 -1.02270 -0.03683 3.10787 -2.72900 -0.68289 1.43388 -0.58909 1.45702 -2.70939 1.44268 -2.79440 -0.67762 2.71823 0.61218 -1.56019 0.65219 -1.45386 2.65696 -1.43971 2.73742 0.56505 0.31510 2.45702 -1.67976 -1.70651 0.43542 2.58182 2.43577 -1.70549 0.44092 1.25922 -2.93398 -0.82956 -0.84244 1.24755 -2.93122 -3.02560 -0.93561 1.16880 -3.09176 0.05473 0.04097 -3.09572 -3.13943 0.00165 -0.00263 3.13845 3.13908 0.00209 0.00248 -3.13450 3.08231 -0.06225 -0.05605 3.08257 -3.14091 0.00137 0.00361 -3.13729 3.14100 -0.00649 -0.00363 3.13207 0.00090 -3.14082 -3.14017 0.00130 -0.00061 -3.14071 3.13629 -0.00381 -0.00095 3.14056 3.13994 -0.00174 0.00100 -3.13980 -3.13460 0.00778 0.00098 3.14130 -3.14049 -0.00016 -0.00112 -3.14144 3.13898 -0.00134 -0.00168 3.14139 3.13999 -0.00012 0.00165 -3.14142 -3.14073 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000011 0.006216 0.001713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.030548e-08 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 9 10 7 12 10 13 11 15 12 15 8 10 27 9 28 29 11 30 31 32 33 14 34 35 36 17 18 16 19 20 21 37 22 38 24 39 25 40 23 41 23 42 43 26 44 26 45 46 1.5015 1.4694 1.4737 1.4017 1.4436 1.472 1.4762 1.3978 1.2569 1.2564 1.5385 1.5494 1.1051 1.5494 1.1017 1.1013 1.5275 1.1079 1.1047 1.107 1.1044 1.4891 1.1005 1.105 1.1091 1.4195 1.4194 1.4911 1.4189 1.4211 1.4095 1.0951 1.4108 1.0933 1.4099 1.0952 1.4112 1.0953 1.4158 1.0953 1.4155 1.0954 1.0959 1.4159 1.0953 1.4157 1.0955 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 10 11 2 2 2 8 8 10 7 7 7 9 9 28 1 1 1 8 8 11 1 1 1 3 3 7 4 4 4 9 9 32 2 2 5 3 3 3 34 34 35 12 12 17 4 4 6 15 15 19 14 14 21 14 14 22 16 16 24 16 16 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 10 12 13 15 8 10 27 10 27 27 9 28 29 28 29 29 8 11 30 11 30 30 3 7 31 7 31 31 9 32 33 32 33 33 5 14 14 34 35 36 35 36 36 17 18 18 6 16 16 19 20 20 21 37 37 22 38 38 24 39 39 25 40 40 23 41 41 23 42 42 22 43 43 26 44 44 26 45 45 25 46 46 109.4305 115.6869 112.3461 117.1848 108.6826 114.9087 108.9528 103.5471 112.8688 107.9099 103.4656 108.4161 112.4141 110.4075 112.3813 109.5696 106.0868 110.385 105.4672 115.6317 111.4312 107.3952 113.3997 103.3877 105.9954 108.5036 110.8339 114.6074 107.7592 109.3887 109.4717 110.9865 110.6915 108.5243 122.3968 112.107 125.4942 105.9777 110.6654 110.6138 110.0267 109.7665 109.7299 117.9151 122.1001 119.9842 122.738 111.18 126.0817 118.1147 121.6808 120.2043 120.0169 118.6272 121.3559 119.7703 119.2517 120.9774 119.9539 118.6561 121.39 119.4836 119.4486 121.067 119.9868 119.9502 120.063 120.1797 119.8512 119.9691 120.062 119.9683 119.9697 119.9579 119.9657 120.0765 120.3224 119.6963 119.9813 120.0776 119.9391 119.9832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 9 9 9 12 12 12 7 7 13 13 13 10 10 10 15 15 15 11 11 2 2 2 10 10 10 27 27 27 2 2 2 8 8 8 27 27 27 7 7 7 28 28 28 29 29 29 1 1 1 8 8 8 30 30 30 2 2 5 5 12 12 18 18 12 12 17 17 4 4 6 6 15 15 20 20 15 15 19 19 14 14 37 37 14 14 38 38 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 44 44 20 20 45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 9 9 9 10 10 10 7 7 7 12 12 10 10 10 13 13 13 11 11 11 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 8 11 30 3 7 31 8 10 27 5 14 1 7 31 34 35 36 9 32 33 6 16 9 28 29 9 28 29 9 28 29 1 3 31 1 3 31 1 3 31 1 11 30 1 11 30 1 11 30 4 32 33 4 32 33 4 32 33 17 18 17 18 21 37 21 37 22 38 22 38 19 20 19 20 24 39 24 39 25 40 25 40 23 41 23 41 23 42 23 42 26 44 26 44 26 45 26 45 22 43 22 43 21 43 21 43 25 46 25 46 24 46 24 5.5078 -120.469 123.8257 90.7046 -26.583 -147.4799 -177.5908 66.9633 -54.2324 1.9676 -178.5166 67.8959 -177.8451 -51.1776 178.4039 -62.3401 59.487 -179.1391 60.104 -58.6906 -2.1178 178.0568 -156.3299 -39.0955 82.1842 -33.7279 83.5065 -155.2138 82.6911 -160.0744 -38.7947 155.7326 35.0591 -89.3977 37.3618 -83.3116 152.2315 -82.5041 156.8225 32.3656 18.022 140.7368 -96.2689 -97.8068 24.908 147.9022 139.5299 -97.7553 25.239 72.155 -168.0954 -47.523 -48.2537 71.496 -167.9317 -173.3535 -53.6039 66.9684 -177.1495 3.1334 2.3483 -177.3688 -179.8748 0.095 -0.1515 179.8183 179.8539 0.1196 0.1425 -179.5919 176.6116 -3.5592 -3.2066 176.6226 -179.9582 0.0793 0.2099 -179.7525 179.9628 -0.3721 -0.2115 179.4536 0.0523 -179.9557 -179.9167 0.0753 -0.0347 -179.9492 179.695 -0.2196 -0.055 179.9424 179.9064 -0.0962 0.0593 -179.8925 -179.6003 0.448 0.0557 179.9831 -179.9363 -0.0089 -0.0645 -179.9919 179.8499 -0.0775 -0.097 179.9883 179.9056 -0.0091 0.0948 -179.9906 -179.9536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21039999999977 AuxInfo=1/0/N:13,26,23,24,25,21,22,19,20,17,18,8,11,16,14,9,7,15,12,10,6,5,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,19.3,21.1,22.1/rA:46OOOOO1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s1s8;s1s3s7;s4s9;s2s5;s3;s12;s4s6;s15;s14;s14;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s7;s8;s8;s9;s10;s11;s11;s13;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.551423 0.000000 2.340754 2.542008 0.000000 3.152500 3.918622 3.302138 0.000000 4.548818 2.260466 3.447839 5.939974 0.000000 3.683458 5.239594 3.463908 2.265399 6.823364 0.000000 2.378635 1.452752 2.382593 3.678380 2.679564 4.981881 0.000000 2.408123 2.375104 3.133267 2.772682 4.145442 4.565005 1.531967 0.000000 1.456340 3.541573 3.135563 2.438700 5.066574 3.768979 2.442886 1.537399 0.000000 1.434593 2.490934 1.419266 3.605345 3.183936 4.184172 1.553922 2.449285 2.388653 0.000000 2.432469 4.387264 3.607564 1.452758 6.181311 2.711983 3.645913 2.593731 1.533311 3.411095 0.000000 4.492270 1.386602 3.146952 5.211332 1.209499 6.263787 2.420678 3.665567 4.761658 3.180464 5.685347 0.000000 2.867973 3.977210 1.447419 3.902320 4.562555 3.136085 3.730249 4.356945 3.932472 2.409366 4.100482 4.422945 0.000000 5.737914 2.351956 4.089117 5.814849 2.429876 6.860426 3.706315 4.686337 5.875368 4.468158 6.572458 1.480819 5.265567 0.000000 3.622233 4.411540 3.148871 1.383303 6.232908 1.208565 4.359551 3.847932 3.417484 3.908732 2.424578 5.514740 3.312733 5.991292 0.000000 4.679686 4.348937 3.523558 2.338523 6.191027 2.434524 4.771887 4.447061 4.476740 4.562077 3.693946 5.290519 3.830102 5.395326 1.484778 0.000000 6.776794 3.626766 4.937404 7.035887 2.943633 7.819194 4.871041 5.998227 7.100300 5.412523 7.805536 2.476337 5.896374 1.404343 7.041497 6.354856 0.000000 6.177054 2.724937 4.654615 5.553995 3.638487 6.845342 4.158256 4.714304 6.007880 5.103700 6.492589 2.513697 5.880416 1.402622 5.817654 5.035043 2.436445 0.000000 5.995286 5.662206 4.861889 3.413063 7.486962 3.134389 6.160535 5.754134 5.736475 5.947943 4.746095 6.540023 4.972979 6.447560 2.493519 1.402139 7.305808 5.932925 0.000000 4.688584 3.364448 3.064533 2.946278 5.106113 3.474958 4.141530 4.150137 4.587572 4.162331 4.251970 4.118245 3.714739 4.044687 2.493195 1.400778 4.977886 3.704556 2.439504 0.000000 8.006224 4.754864 6.076151 7.882023 4.328041 8.654780 6.100614 7.084226 8.234633 6.682784 8.804427 3.761975 6.971548 2.420399 7.817574 6.913046 1.396439 2.804594 7.660189 5.519546 0.000000 7.509233 4.112179 5.852270 6.601187 4.825853 7.793279 5.551154 6.041133 7.318924 6.437954 7.671429 3.786969 6.961361 2.419651 6.744157 5.732353 2.804337 1.397126 6.373877 4.414358 2.427323 0.000000 8.325685 4.947109 6.468767 7.692042 5.100789 8.643576 6.383142 7.101659 8.329194 7.121699 8.745277 4.270659 7.445834 2.790356 7.685941 6.636324 2.421922 2.422267 7.233677 5.275069 1.399572 1.399225 0.000000 7.078071 6.125583 5.638876 4.586411 7.836691 4.459818 6.889892 6.623402 6.841327 6.814683 5.989678 6.811906 5.822759 6.411962 3.772308 2.415352 7.110467 5.765279 1.396536 2.807409 7.210791 5.898601 6.643675 0.000000 6.017282 4.111304 4.194114 4.255798 5.618452 4.701965 5.176418 5.302070 5.919213 5.335180 5.611383 4.551719 4.792262 4.003429 3.771948 2.413738 4.698999 3.448938 2.804540 1.398027 4.888572 3.712800 4.445380 2.427209 0.000000 7.085712 5.471902 5.362090 4.924666 7.011769 5.099206 6.471800 6.431551 6.917567 6.554629 6.351267 5.947614 5.743712 5.324179 4.267830 2.783726 5.909021 4.647400 2.422357 2.423637 5.883571 4.625047 5.279569 1.400251 1.398122 0.000000 2.999430 2.089803 3.273830 4.717513 2.440922 6.025113 1.110320 2.233427 3.126466 2.215493 4.515032 2.576619 4.533303 3.965531 5.453575 5.875487 5.017314 4.569272 7.260893 5.181658 6.303433 5.954390 6.697009 7.950022 6.122721 7.455251 0.000000 3.123362 2.339703 3.262821 2.232196 4.484069 4.271367 2.174365 1.117073 2.198899 3.055367 2.618086 3.721180 4.497207 4.424600 3.328872 3.668312 5.790063 4.163525 4.899691 3.361149 6.718989 5.387922 6.549258 5.688151 4.445560 5.498269 3.037746 0.000000 3.224295 3.006129 4.182542 3.610153 4.586984 5.546174 2.200991 1.100336 2.205092 3.343194 3.282960 4.176347 5.419100 5.167304 4.815619 5.388740 6.498805 5.111458 6.634750 5.074064 7.557952 6.409189 7.518687 7.462552 6.130426 7.243684 2.431345 1.775429 0.000000 2.020824 4.387110 4.104232 3.372358 5.699431 4.614682 3.125472 2.217526 1.114643 3.125336 2.175565 5.540041 4.804868 6.737852 4.396677 5.535435 7.959738 6.899350 6.746326 5.694015 9.135028 8.232337 9.254304 7.887986 7.017373 8.004305 3.493831 3.039282 2.399113 0.000000 2.025391 3.206914 2.098023 4.661530 3.117354 4.970537 2.285326 3.382863 3.234827 1.104413 4.336583 3.506986 2.663530 4.879416 4.862225 5.520621 5.617209 5.741111 6.883015 5.079447 6.958051 7.059664 7.585128 7.719419 6.171837 7.411014 2.486817 4.103119 4.122302 3.730496 0.000000 3.373926 5.106405 4.662328 2.018615 7.006154 3.464756 4.385532 3.073556 2.201550 4.390132 1.103765 6.460218 5.199997 7.288119 3.132591 4.297670 8.585282 7.054181 5.170318 4.943636 9.530864 8.186246 9.353811 6.404186 6.228445 6.857775 5.164671 3.008113 3.454707 2.450973 5.309723 0.000000 2.511526 5.092625 3.754287 2.111720 6.682786 2.242024 4.292717 3.500011 2.189577 3.655511 1.111248 6.292311 3.842388 7.223685 2.489706 3.948182 8.363366 7.262097 4.898587 4.681900 9.390106 8.430642 9.420145 6.228777 6.061878 6.719040 5.145100 3.620743 4.245687 2.659251 4.423162 1.820505 0.000000 3.806583 4.282891 1.995534 4.078657 4.967148 3.087025 4.372191 4.946839 4.669844 3.276774 4.602771 4.654053 1.096374 5.204325 3.199690 3.349600 5.732188 5.714710 4.324858 3.221023 6.643536 6.632302 7.049674 5.030355 4.116442 4.938984 5.253000 4.854049 6.037973 5.636111 3.631806 5.660638 4.374472 0.000000 2.556712 4.556172 2.088419 3.546551 5.384385 2.464529 4.064544 4.360269 3.572125 2.693243 3.502127 5.224980 1.098625 6.131862 2.953690 3.849381 6.881315 6.620218 4.926631 4.098910 7.954041 7.733393 8.335875 5.977162 5.313980 6.137933 4.898231 4.541945 5.402074 4.351576 3.030491 4.575982 3.004311 1.805351 0.000000 3.298500 4.438843 2.095467 4.920459 4.480587 4.144456 4.116125 4.987451 4.575427 2.698533 4.964516 4.615410 1.091701 5.542841 4.398243 4.890791 5.987707 6.370777 6.009913 4.653873 7.127577 7.454086 7.787366 6.785529 5.619057 6.613230 4.707389 5.286822 5.983941 5.317244 2.486487 6.066789 4.658307 1.808370 1.815012 0.000000 6.780275 3.983233 4.972095 7.481341 2.674412 8.092252 5.010685 6.316478 7.300258 5.358402 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-5.5869 19.8380 30.3283 13.1463 -8.6486 56.0008 25.1488 -11.6272 -19.1786 47.7788 -4.4386 -5617.5874 -4412.8019 -1007.9340 422.7205 269.3307 431.2693 -226.6010 89.9468 -158.3029 -1505.5270 -1156.5316 -944.3736 -160.6597 56.8969 138.6524 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 0 336.21039999999977 AuxInfo=1/0/N:13,26,23,24,25,21,22,19,20,17,18,8,11,16,14,9,7,15,12,10,6,5,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,19.3,21.1,22.1/rA:46OOOOO1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s1s8;s1s3s7;s4s9;s2s5;s3;s12;s4s6;s15;s14;s14;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s7;s8;s8;s9;s10;s11;s11;s13;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689878 0.000000 2.434696 2.751849 0.000000 2.999805 4.540058 3.241609 0.000000 4.375856 2.330734 3.496498 6.228088 0.000000 4.918284 6.838940 5.430458 2.330609 8.548713 0.000000 2.369407 1.473695 2.429870 3.859130 2.727255 6.130342 0.000000 2.438099 2.447685 3.039931 2.885240 4.240528 4.985019 1.538467 0.000000 1.501523 3.700740 3.204543 2.426552 5.022147 4.258864 2.424353 1.549354 0.000000 1.469384 2.548704 1.443559 3.538946 3.036496 5.751981 1.549424 2.425769 2.425196 0.000000 2.487115 4.784998 3.802545 1.476221 6.314040 2.763929 3.731295 2.604111 1.527522 3.513559 0.000000 4.470785 1.401663 3.268336 5.727848 1.256911 8.052375 2.434573 3.744851 4.823722 3.107242 5.990439 0.000000 2.996944 4.174969 1.471973 3.788385 4.435035 5.610287 3.772939 4.329837 4.083172 2.422049 4.400554 4.454428 0.000000 5.824446 2.398579 4.266356 6.623278 2.443524 8.888395 3.754318 4.836351 6.069039 4.446525 7.094689 1.489126 5.376583 0.000000 4.271428 5.797907 4.344593 1.397800 7.522379 1.256364 5.235971 4.223437 3.733593 4.848890 2.453265 6.970064 4.606003 7.737577 0.000000 5.120085 5.994193 4.449726 2.383947 7.709322 2.451184 5.759848 4.965343 4.792860 5.337638 3.758181 7.046756 4.590861 7.575733 1.491074 0.000000 6.881752 3.701622 5.286821 7.921582 2.893062 10.198057 4.922731 6.145895 7.295184 5.449991 8.379857 2.492298 6.189175 1.419466 9.031419 8.810925 0.000000 6.330014 2.773392 4.676748 6.487707 3.713619 8.617123 4.245665 4.937095 6.309613 5.070135 7.125504 2.545283 5.860250 1.419370 7.456509 7.154451 2.458308 0.000000 6.471099 7.358775 5.807716 3.690885 9.085061 2.909932 7.173581 6.330330 6.117244 6.739502 4.941546 8.394038 5.799413 8.824401 2.496135 1.418930 10.034307 8.299419 0.000000 4.955705 5.151225 3.638312 2.745146 6.768095 3.716097 5.189646 4.708745 4.846219 4.776453 4.217435 6.050263 3.851735 6.429734 2.543306 1.421072 7.598062 6.002204 2.462041 0.000000 8.172667 4.848248 6.424617 8.929559 4.301487 11.140524 6.179681 7.281105 8.510899 6.741617 9.507768 3.794029 7.283096 2.450126 9.943614 9.569794 1.409451 2.833912 10.697476 8.290898 0.000000 7.715221 4.183921 5.933783 7.689306 4.889586 9.717956 5.656433 6.296785 7.685220 6.439239 8.426065 3.828266 7.006335 2.448166 8.542253 8.074276 2.829267 1.410805 9.093953 6.861520 2.452681 0.000000 8.538395 5.041581 6.702594 8.828934 5.126657 10.925349 6.487453 7.346643 8.682417 7.166052 9.529760 4.315575 7.645798 2.827144 9.726515 9.240395 2.446542 2.449839 10.269686 7.964411 1.415759 1.415469 0.000000 7.471546 7.933202 6.408703 4.832303 9.591477 4.318445 7.965458 7.275854 7.232534 7.525731 6.188476 8.842328 6.319796 9.071021 3.797145 2.449236 10.190304 8.449498 1.409856 2.837805 10.698661 9.059922 10.178462 0.000000 6.209599 5.949991 4.542663 4.155886 7.441893 4.894608 6.244658 5.923623 6.197947 5.839341 5.628312 6.666119 4.603499 6.772438 3.826098 2.446393 7.811433 6.215799 2.829459 1.411172 8.300855 6.823906 7.854387 2.453225 0.000000 7.360782 7.318664 5.876154 5.018180 8.855699 5.138268 7.564686 7.103141 7.267772 7.140401 6.476088 8.073179 5.807349 8.140975 4.315922 2.825381 9.165178 7.500748 2.446658 2.452141 9.575060 7.999880 9.038534 1.415899 1.415734 0.000000 2.779819 2.109690 3.337129 4.765984 2.601576 6.954236 1.105062 2.215725 2.887832 2.162165 4.366446 2.664393 4.540233 4.062909 6.161542 6.798288 5.059977 4.754532 8.211485 6.282640 6.377332 6.138482 6.835759 9.046375 7.346395 8.667129 0.000000 3.012111 2.517809 2.907044 2.393118 4.617827 4.515952 2.156739 1.101696 2.191945 2.839985 2.667150 3.889971 4.203743 4.731404 3.605850 4.126160 6.111981 4.563615 5.468859 3.792785 7.117658 5.845388 7.006040 6.331345 4.960223 6.118621 3.081264 0.000000 3.322746 2.916477 4.104650 3.683001 4.720415 5.539054 2.207185 1.101255 2.216443 3.387984 3.197838 4.189453 5.420790 5.189130 4.919422 5.732577 6.492948 5.207527 7.032371 5.565546 7.579576 6.515078 7.590304 8.004578 6.756476 7.885452 2.481745 1.799793 0.000000 2.090272 4.368679 4.174692 3.373177 5.485908 4.860610 2.997708 2.209582 1.107879 3.151565 2.138360 5.421897 4.995458 6.732972 4.563842 5.756472 7.911002 7.050279 7.022770 5.919208 9.167246 8.437877 9.400836 8.204511 7.285301 8.319296 3.075320 3.066193 2.415381 0.000000 2.067396 3.112012 2.106811 4.557232 2.704159 6.688540 2.246471 3.394157 3.291905 1.104728 4.438467 3.211804 2.626486 4.602399 5.824332 6.284692 5.362276 5.484312 7.661225 5.672964 6.715565 6.813325 7.345448 8.399217 6.642085 7.954295 2.418551 3.910675 4.239444 3.797448 0.000000 3.447315 5.325127 4.759511 2.118883 7.040615 2.731384 4.347218 2.972049 2.184028 4.431887 1.106992 6.624161 5.463996 7.660832 2.739348 4.116573 8.999063 7.560582 5.146346 4.753338 10.079430 8.822412 10.002568 6.447943 6.139159 6.869595 4.904631 2.997846 3.214503 2.444410 5.379797 0.000000 2.653639 5.617017 4.235342 2.117979 6.882808 2.738745 4.455016 3.541036 2.178340 3.920513 1.104396 6.713976 4.497407 7.891946 2.729422 4.090353 9.113120 8.027868 5.144593 4.693120 10.286586 9.341414 10.390182 6.435744 6.081393 6.833279 4.998169 3.697639 4.159528 2.527498 4.677876 1.794980 0.000000 3.964166 4.614933 2.066309 4.067672 5.016772 5.719757 4.495397 4.958440 4.863288 3.335544 4.975297 4.863228 1.100509 5.520724 4.640083 4.271730 6.299238 5.831071 5.348587 3.345991 7.233948 6.830906 7.472692 5.649317 3.813801 4.988491 5.366857 4.603868 6.046403 5.857526 3.623194 5.982905 5.121639 0.000000 2.704174 4.827245 2.129712 3.396125 5.232462 4.941642 4.141968 4.415735 3.791438 2.716935 3.863432 5.289548 1.104971 6.318862 4.101186 4.308830 7.200152 6.755901 5.467278 3.908275 8.328038 7.948115 8.663129 6.156722 4.829601 5.884871 4.866944 4.353634 5.498956 4.638143 2.991925 4.957044 3.726692 1.806921 0.000000 3.413449 4.494491 2.132206 4.805418 4.155857 6.636344 4.105194 4.953404 4.709626 2.695757 5.240113 4.458350 1.109085 5.413301 5.678355 5.695025 6.008302 6.129463 6.879774 4.922760 7.145966 7.247884 7.700938 7.350456 5.567497 6.772727 4.668589 4.992809 6.000269 5.492172 2.422202 6.320348 5.266745 1.807414 1.810652 0.000000 6.824153 4.040470 5.400653 8.248368 2.551668 10.558088 5.025201 6.403608 7.406021 5.399186 8.588260 2.664985 6.175929 2.168771 9.419935 9.291889 1.095081 3.440891 10.559879 8.113112 2.189073 3.924092 3.448320 10.778340 8.404069 9.784052 4.995484 6.524090 6.782427 7.944099 5.092853 9.274057 9.231132 6.403989 7.169774 5.811766 0.000000 5.818635 2.408642 4.304925 5.632712 4.017251 7.692248 3.796532 4.184027 5.599606 4.713205 6.294314 2.762128 5.588998 2.174082 6.562826 6.308462 3.443676 1.093342 7.450580 5.255064 3.927143 2.184860 3.446709 7.681866 5.585229 6.844226 4.448416 3.677268 4.428728 6.369816 5.327409 6.646145 7.251404 5.573127 6.370128 6.037462 4.333085 0.000000 6.863108 8.086589 6.545155 4.037412 9.846894 2.573345 7.760667 6.780298 6.402283 7.332455 5.061944 9.192161 6.520113 9.709111 2.670362 2.168697 10.955963 9.200859 1.095190 3.444279 11.665884 10.039764 11.247354 2.189890 3.924375 3.448832 8.747472 5.999545 7.407226 7.194614 8.261967 5.114798 5.138117 6.178564 6.040618 7.594824 11.457763 8.306953 0.000000 4.086249 4.100800 2.604191 2.379147 5.684609 4.015416 4.137023 3.814697 4.069874 3.743869 3.749310 4.991347 3.068994 5.472715 2.760708 2.179356 6.661453 5.177714 3.449596 1.095295 7.455573 6.168945 7.241774 3.932987 2.187763 3.450923 5.232922 2.956927 4.738328 5.172283 4.650557 4.409666 4.323720 2.738198 3.282442 4.123922 7.128367 4.461735 4.338627 0.000000 9.024737 5.825072 7.286377 9.929848 4.964213 12.152954 7.092301 8.270527 9.453423 7.576378 10.489654 4.665708 8.036725 3.442893 10.950483 10.559327 2.174295 3.929176 11.676704 9.256701 1.095266 3.445209 2.181184 11.636307 9.214202 10.472194 7.209408 8.155082 8.572716 10.081384 7.431624 11.094481 11.230570 7.982932 9.101741 7.784649 2.526125 5.022405 12.660050 8.427030 0.000000 8.280976 4.827182 6.507064 7.877930 5.851503 9.751223 6.271615 6.687117 8.103805 7.095558 8.697643 4.716013 7.588226 3.441105 8.601334 8.044189 3.924630 2.174534 8.947983 6.875937 3.444710 1.095368 2.179999 8.830533 6.729183 7.782377 6.833231 6.105024 6.848674 8.881838 7.588698 8.998471 9.656366 7.326362 8.478414 7.950341 5.019451 2.518802 9.883677 6.319104 4.349538 0.000000 9.607867 6.110418 7.718890 9.770094 6.201349 11.802488 7.565363 8.373938 9.727432 8.239665 10.526237 5.411379 8.614628 3.923015 10.600069 10.026370 3.438845 3.441583 10.975176 8.734322 2.180666 2.180421 1.095870 10.777542 8.492324 9.589818 7.920841 7.982969 8.590775 10.457308 8.423739 10.971636 11.399736 8.364873 9.641697 8.673762 4.356518 4.352980 11.970313 8.090538 2.511844 2.510075 0.000000 8.497775 9.016392 7.491500 5.811804 10.683081 4.984516 9.047587 8.314752 8.231704 8.602592 7.109298 9.926729 7.343986 10.118493 4.670021 3.442333 11.221941 9.452156 2.174892 3.933149 11.678822 9.994217 11.108178 1.095347 3.445869 2.181522 10.124581 7.370558 9.009694 9.170799 9.469201 7.296281 7.296171 6.649236 7.137895 8.356532 11.827849 8.685157 2.527442 5.028330 12.604534 9.701563 11.654387 0.000000 6.450921 5.698987 4.460287 4.796606 7.014988 5.854160 6.205607 6.123471 6.567960 5.835324 6.230602 6.220854 4.549752 6.148739 4.712822 3.439535 7.070619 5.590384 3.924982 2.173326 7.456864 6.074282 7.004710 3.445416 1.095527 2.180500 7.287343 5.184616 6.965490 7.673014 6.543267 6.808813 6.737052 3.663126 5.010833 5.385285 7.690150 5.109293 5.019894 2.519161 8.325528 6.010897 7.597706 4.350386 0.000000 8.326086 8.043077 6.673540 6.086200 9.490913 6.213843 8.416848 8.046972 8.288114 8.000247 7.551521 8.688134 6.551926 8.602745 5.411852 3.921362 9.526544 7.906659 3.438983 3.443571 9.798142 8.235165 9.194902 2.180570 2.180896 1.095981 9.519444 7.046068 8.822857 9.354005 8.762719 7.951044 7.912906 5.635225 6.720194 7.441594 10.181067 7.339164 4.357135 4.356696 10.641320 7.952458 9.639706 2.511820 2.510900 0.000000 0.2800323 0.1169900 0.0923844 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= 297 297 297 297 297 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 99396 LenC2= 15990 LenP2D= 48810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.02D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 283 283 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1223.48797167906 -1223.45884067340 0.029131005665 -1223.73528817037 -0.276447496970 -1223.81383892457 -0.078550754199 -1223.89768946995 -0.083850545386 -1223.90224551796 -0.004556048008 -1223.90253359275 -0.000288074788 -1223.90264027863 -0.000106685879 -1223.90265026789 -0.000009989258 -1223.90258441518 0.000065852711 -1223.90259150156 -0.000007086381 -1223.90258661079 0.000004890768 -1223.90259258510 -0.000005974308 -1223.90259275370 -0.000000168602 -1223.90259275566 -0.000000001960 -1223.90259275570 -0.000000000044 -1223.90259275578 -0.000000000075 -1223.90259275580 -0.000000000023 -1223.90259276 18 1.219486481933e+03 -7.764734391911e+03 2.869274412616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. -4.36712328e-01 5.40752701e-01 9.67362535e-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 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 1 1 1 1 1 1 0.000688511 -0.015598778 -0.013805645 0.004316610 0.008259527 0.012388937 -0.009578874 0.011981695 0.004199217 -0.009730505 0.004549939 0.010973321 -0.041137297 -0.037793672 -0.041811446 0.039619710 -0.017905092 -0.052092918 -0.006151463 -0.005484409 0.001498960 0.004036442 0.004913079 0.014184091 0.009730248 -0.014584883 0.009353019 -0.002676538 -0.002451322 0.000366973 0.007364534 -0.010217287 0.009179038 0.029687588 0.032190297 0.031185765 0.006300009 0.006689975 0.001436013 -0.001872060 -0.007937748 -0.005057539 -0.026201578 0.023355909 0.037952383 0.006486908 -0.005129928 -0.003573232 -0.005663107 -0.003895671 -0.007281015 0.007485756 -0.003797125 0.008322835 0.008171845 -0.001085853 -0.003116044 -0.013203319 -0.010195064 0.001974497 -0.006956120 0.003815142 -0.007514516 0.003356775 0.003466869 0.008594128 -0.002981417 0.011593083 0.002551080 0.006681468 0.007628518 0.001453000 -0.009248997 0.002413602 -0.000582855 -0.002313880 0.010953124 0.000605997 0.005213341 -0.000123718 -0.002440091 -0.003162266 -0.007972771 -0.006491891 -0.001141627 -0.003265508 -0.000836720 0.003078566 0.006195722 0.005001888 -0.005322830 0.001964791 0.000539642 -0.000548697 -0.006224831 -0.000682257 -0.003103914 -0.000478252 0.004264377 0.004113259 0.000777369 -0.007037675 0.002765483 -0.001149141 -0.004651342 -0.003844296 -0.003728742 -0.009454175 0.000023680 -0.001672926 -0.000512930 -0.000235801 -0.000106143 -0.000457674 0.003365473 -0.001167845 -0.000445702 0.004510719 0.005196278 -0.000158060 -0.002414578 0.002041144 -0.002368545 0.001575015 0.001795724 0.003117235 -0.000956620 0.003554792 0.000711488 0.003225498 0.003547278 0.000581008 -0.002025602 0.000613090 -0.000228437 -0.001326052 0.004469759 0.000165816 0.052092918 0.011862266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.93305129824 -1223.93308472152 -0.000033423284 -1223.93308482238 -0.000000100854 -1223.93308486065 -0.000000038271 -1223.93308495422 -0.000000093574 -1223.93308496467 -0.000000010445 -1223.93308496488 -0.000000000217 -1223.93308496490 -0.000000000019 -1223.93308496489 0.000000000011 -1223.93308496 9 1.218100060774e+03 -7.418069042712e+03 2.696772903079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809962 -18.805579 -18.773731 -18.770691 -18.761502 -18.758240 -10.031502 -10.028222 -9.997928 -9.974685 -9.969410 -9.962251 -9.934161 -9.931566 -9.927488 -9.922949 -9.920151 -9.919471 -9.919346 -9.919200 -9.919032 -9.916088 -9.915703 -9.914698 -9.913064 -9.912668 -1.013318 -1.008528 -0.972011 -0.932845 -0.930574 -0.917049 -0.791387 -0.787124 -0.738340 -0.722605 -0.700611 -0.693750 -0.687429 -0.683371 -0.646455 -0.617310 -0.596045 -0.578255 -0.561544 -0.554926 -0.546424 -0.540343 -0.514790 -0.503394 -0.489422 -0.483921 -0.471768 -0.446339 -0.440518 -0.440295 -0.425162 -0.421600 -0.419563 -0.414860 -0.406268 -0.401671 -0.399350 -0.393240 -0.389683 -0.385636 -0.385095 -0.383441 -0.378868 -0.372698 -0.364715 -0.352916 -0.344471 -0.333042 -0.325578 -0.324708 -0.323357 -0.319910 -0.315896 -0.311140 -0.306550 -0.301412 -0.298152 -0.273569 -0.258708 -0.255793 -0.240284 -0.238863 -0.236397 -0.235174 -0.233992 -0.228834 -0.227820 -0.217295 -0.089936 -0.085916 -0.048931 -0.045316 -0.000667 0.002717 0.028870 0.040446 0.060398 0.070334 0.085118 0.089002 0.095562 0.099738 0.102477 0.103908 0.108564 0.117066 0.119412 0.124184 0.127132 0.129094 0.131405 0.135081 0.139386 0.147977 0.152056 0.155781 0.158955 0.165733 0.167246 0.171603 0.179078 0.183322 0.189961 0.192629 0.201354 0.202846 0.206715 0.209004 0.210651 0.221188 0.223303 0.228105 0.235402 0.242430 0.251996 0.257645 0.259478 0.264516 0.268017 0.271249 0.277622 0.280326 0.286772 0.289721 0.295744 0.301920 0.307842 0.313548 0.323577 0.329386 0.333119 0.336241 0.336990 0.342299 0.349211 0.349878 0.354537 0.361260 0.362245 0.365569 0.367382 0.371476 0.379912 0.380525 0.385863 0.387204 0.391841 0.394650 0.398753 0.401056 0.406021 0.408430 0.418948 0.426934 0.428642 0.432679 0.438725 0.445087 0.456194 0.459669 0.462171 0.468090 0.474219 0.480890 0.490209 0.498582 0.506467 0.513348 0.525774 0.533688 0.541782 0.561415 0.585324 0.587834 0.594626 0.604282 0.608168 0.617590 0.625034 0.642562 0.653791 0.669763 0.675193 0.689505 0.703943 0.713110 0.724395 0.734624 0.757193 0.769374 0.779681 0.790369 0.807827 0.828520 0.853243 0.863570 0.866813 0.877791 0.884642 0.886136 0.899136 0.907640 0.913003 0.926807 0.933489 0.952360 0.963401 0.969223 0.978661 0.980372 0.995340 1.008507 1.019657 1.029750 1.039402 1.048242 1.052051 1.064767 1.072136 1.102354 1.105560 1.115700 1.118917 1.125746 1.135429 1.148093 1.156957 1.172652 1.183092 1.200546 1.222257 1.247837 1.256700 1.268963 1.292182 1.306263 1.327427 1.394742 1.413521 1.462144 1.482317 1.514669 1.672059 1.689747 1.734806 1.775064 1.821749 1.866326 22.269361 22.282325 22.442002 22.474470 22.479490 22.492959 22.539611 22.542900 22.552602 22.575537 22.581084 22.585599 22.612636 22.647536 22.657517 22.657860 22.670252 22.682506 22.762827 22.773255 41.515825 41.522855 41.541250 41.555180 41.561901 41.575901 29.114937 29.115141 29.116937 29.117333 29.116948 29.117127 15.956141 15.956146 15.960054 15.957986 15.958993 15.957873 15.958306 15.953493 15.953659 15.956220 15.954398 15.954606 15.956229 15.955911 15.955793 15.954671 15.955772 15.955641 15.954142 15.955318 2.449974 2.476536 2.351743 2.806969 2.780022 2.637266 1.511852 1.510807 1.712466 1.646560 1.655302 1.675761 1.627794 1.622761 1.676703 1.716106 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13245 0.85927 0.95009 0.91237 1.13463 1.22080 1.04056 0.33138 0.38669 0.29087 1.13239 0.85925 0.94848 0.91323 1.07435 1.13382 1.21176 0.25828 0.33789 0.40526 1.13238 0.85936 0.94331 0.91535 1.26779 1.06533 1.08166 0.42727 0.28866 0.28815 1.13237 0.85929 0.94708 0.90413 1.13719 1.02932 1.25907 0.32062 0.23172 0.46438 1.13252 0.85916 0.97359 0.86287 1.20659 1.12687 1.04485 0.41938 0.33006 0.30336 1.13253 0.85916 0.97499 0.85988 1.11461 1.23742 1.02343 0.29507 0.38382 0.37583 1.17444 0.81396 0.74558 0.57891 0.87051 0.79757 0.88239 0.06843 0.10892 0.04628 1.17422 0.81417 0.72371 0.66063 0.84972 0.94077 0.89986 0.06942 0.20086 0.19393 1.17447 0.81398 0.74351 0.57927 0.88259 0.95059 0.70577 0.02863 0.14196 0.03014 1.17459 0.81397 0.76472 0.53169 0.79188 0.72918 0.95679 0.09569 0.05857 0.11516 1.17441 0.81412 0.74999 0.61317 0.93017 0.68689 0.97576 0.08593 0.03548 0.20574 1.17461 0.81384 0.80683 0.23322 0.78798 0.87712 0.78432 0.10419 0.07680 0.11869 1.17437 0.81428 0.74900 0.67086 0.92300 0.96970 0.73761 0.17093 0.20937 0.07872 1.17434 0.81389 0.75301 0.48017 0.88647 0.86316 0.86336 -0.04562 -0.01100 0.01178 1.17461 0.81385 0.80568 0.22471 0.79732 0.91174 0.74184 0.10028 0.04882 0.16621 1.17434 0.81390 0.75332 0.47493 0.92732 0.87822 0.80587 -0.19017 -0.04154 0.20874 1.17441 0.81401 0.75587 0.55781 0.86896 0.89012 0.84376 0.09993 0.13470 0.20025 1.17441 0.81399 0.75562 0.56724 0.90467 0.86965 0.82807 0.19353 0.06614 0.16398 1.17441 0.81402 0.75562 0.55789 0.93367 0.92085 0.74888 0.16031 0.05846 0.21990 1.17441 0.81394 0.75598 0.58438 0.93544 0.92843 0.73899 0.15836 0.04031 0.20130 1.17441 0.81415 0.75564 0.52358 0.89557 0.87229 0.83873 0.17770 0.03485 0.13572 1.17441 0.81414 0.75561 0.52015 0.87443 0.88418 0.84729 0.04008 0.11423 0.19502 1.17445 0.81415 0.75986 0.52570 0.87654 0.88882 0.82656 0.08481 0.16051 0.11074 1.17441 0.81416 0.75552 0.52419 0.92413 0.91694 0.76541 0.09546 0.02895 0.22466 1.17441 0.81413 0.75520 0.52404 0.92546 0.91460 0.76627 0.10863 0.00565 0.24777 1.17445 0.81415 0.75958 0.52629 0.90575 0.93645 0.74996 -0.02019 0.15195 0.22481 0.51326 0.21960 0.50604 0.22447 0.51332 0.24260 0.51636 0.26634 0.51466 0.22352 0.50958 0.26570 0.50934 0.23864 0.51432 0.25575 0.51071 0.25147 0.51213 0.27588 0.51055 0.22034 0.51182 0.21736 0.51077 0.22046 0.50712 0.18902 0.51527 0.25081 0.51530 0.25257 0.51535 0.25182 0.51538 0.25143 0.51535 0.24859 0.51551 0.25293 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 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 H H H H H H -0.259086 -0.274711 -0.269270 -0.285179 -0.259253 -0.256751 -0.086986 -0.527299 -0.050895 -0.032243 -0.271647 0.222380 -0.497838 0.210446 0.214950 0.195058 -0.339822 -0.337289 -0.344005 -0.331538 -0.222646 -0.219555 -0.222152 -0.223842 -0.236171 -0.223198 0.267136 0.269484 0.244085 0.217301 0.261819 0.224720 0.252023 0.229930 0.237823 0.211993 0.269109 0.270823 0.268769 0.303851 0.233917 0.232128 0.232836 0.233185 0.236056 0.231556 0.00000 -6.64147210e-01 9.26333481e-01 3.88831048e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6881 2.3545 0.9883 3.0611 -155.5513 -132.9024 -146.8915 -1.8731 -4.1447 -5.3520 -10.4362 12.2127 -1.7764 -1.8731 -4.1447 -5.3520 -119.9250 31.0147 -10.7571 9.3465 128.4527 -15.4985 -4.4423 -7.4563 35.5606 -5.0945 -10155.4006 -3685.2041 -986.8238 119.5962 90.6480 128.6708 -200.6812 45.3360 -93.6601 -2123.1399 -2008.0088 -839.5222 6.3543 -57.5321 -10.5003 0 -1223.933085 3.934E-9 1.473E-5 -7.7590849,9.0798204,-1.3207355,-1.392623,-3.0815162,-3.9790879 C01 [X(C20H20O6)] -0.6641472 0.9263335 0.388831 @ 0.000030970 -0.000027330 0.000037418 0.000018974 -0.000011343 0.000011584 0.000001575 -0.000039132 -0.000006013 0.000064775 -0.000010401 -0.000007595 0.000003419 0.000003185 0.000004542 0.000018405 -0.000000883 0.000004010 -0.000002923 0.000007655 -0.000015004 0.000003908 0.000002566 0.000007409 -0.000016990 -0.000017604 -0.000062628 -0.000039439 0.000070820 -0.000020357 -0.000029646 0.000012774 0.000038610 -0.000024637 0.000009833 -0.000024120 -0.000011087 0.000006412 0.000012200 0.000007763 -0.000005435 0.000004308 -0.000030218 0.000000544 -0.000020848 -0.000011190 0.000000917 0.000002746 -0.000000965 0.000002718 0.000001907 -0.000002301 0.000000166 0.000003361 0.000000680 0.000004481 0.000005086 0.000006821 -0.000006747 0.000009760 0.000002453 -0.000000055 0.000005507 0.000000808 -0.000005154 0.000003691 -0.000000624 -0.000003788 0.000005064 0.000003083 -0.000006250 0.000004430 0.000007634 0.000008248 0.000006594 -0.000007298 -0.000003237 0.000002912 0.000004824 -0.000001965 -0.000006837 -0.000000732 -0.000008067 -0.000001391 -0.000000289 -0.000004045 -0.000002610 0.000001604 -0.000001121 -0.000006818 0.000002273 -0.000001109 -0.000005145 -0.000001981 0.000013103 -0.000011280 -0.000001244 0.000001397 -0.000020433 -0.000005098 0.000005004 -0.000001797 -0.000001129 0.000002979 -0.000006492 0.000000882 0.000006408 -0.000004383 -0.000000490 0.000002122 0.000001147 0.000000930 -0.000003625 0.000002771 0.000000253 -0.000001199 0.000001390 0.000006694 0.000004451 0.000008902 0.000000473 0.000001378 0.000004830 0.000000270 -0.000004508 0.000006343 0.000001053 -0.000002058 0.000007510 -0.000000578 -0.000001713 0.000006114 -0.000000904 -0.000000370 0.000004438 -0.000000762 -0.000000020 0.000009168 336.21039999999977 AuxInfo=1/0/N:13,26,23,24,25,21,22,19,20,17,18,8,11,16,14,9,7,15,12,10,6,5,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,19.3,21.1,22.1/rA:46OOOOO1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s1s8;s1s3s7;s4s9;s2s5;s3;s12;s4s6;s15;s14;s14;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s7;s8;s8;s9;s10;s11;s11;s13;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000258354 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:13,26,23,24,25,21,22,19,20,17,18,8,11,16,14,9,7,15,12,10,6,5,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,19.3,21.1,22.1/rA:46OOOOO1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s1s8;s1s3s7;s4s9;s2s5;s3;s12;s4s6;s15;s14;s14;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s7;s8;s8;s9;s10;s11;s11;s13;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29467.inp" -scrdir="/scratch/" chk=000258354-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 000258354 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 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 1 1 1 1 1 1 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 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 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 (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| 0.000245 0.000057 0.083782 0.025520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.244422e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2279.2629858910 300 704 300 94 94 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 46 46 46 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 0 336.21039999999977 AuxInfo=1/0/N:13,26,23,24,25,21,22,19,20,17,18,8,11,16,14,9,7,15,12,10,6,5,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,19.3,21.1,22.1/rA:46OOOOO1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s1s8;s1s3s7;s4s9;s2s5;s3;s12;s4s6;s15;s14;s14;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s7;s8;s8;s9;s10;s11;s11;s13;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689877 0.000000 2.434696 2.751849 0.000000 2.999805 4.540057 3.241608 0.000000 4.375856 2.330735 3.496499 6.228088 0.000000 4.918284 6.838939 5.430458 2.330609 8.548713 0.000000 2.369407 1.473695 2.429870 3.859130 2.727255 6.130342 0.000000 2.438099 2.447684 3.039930 2.885240 4.240528 4.985019 1.538467 0.000000 1.501523 3.700740 3.204543 2.426552 5.022147 4.258864 2.424354 1.549355 0.000000 1.469383 2.548704 1.443559 3.538945 3.036497 5.751981 1.549424 2.425769 2.425196 0.000000 2.487115 4.784997 3.802545 1.476221 6.314040 2.763930 3.731295 2.604111 1.527521 3.513559 0.000000 4.470784 1.401663 3.268336 5.727848 1.256911 8.052375 2.434572 3.744850 4.823722 3.107242 5.990438 0.000000 2.996944 4.174969 1.471973 3.788385 4.435036 5.610287 3.772939 4.329836 4.083171 2.422050 4.400553 4.454427 0.000000 5.824447 2.398580 4.266357 6.623278 2.443525 8.888395 3.754319 4.836351 6.069040 4.446526 7.094689 1.489127 5.376584 0.000000 4.271428 5.797907 4.344593 1.397800 7.522379 1.256364 5.235971 4.223438 3.733593 4.848890 2.453265 6.970064 4.606003 7.737577 0.000000 5.120085 5.994193 4.449726 2.383947 7.709322 2.451183 5.759849 4.965343 4.792860 5.337638 3.758181 7.046756 4.590861 7.575733 1.491074 0.000000 6.881752 3.701623 5.286822 7.921582 2.893062 10.198057 4.922731 6.145895 7.295184 5.449992 8.379857 2.492299 6.189175 1.419466 9.031420 8.810925 0.000000 6.330014 2.773392 4.676748 6.487707 3.713620 8.617123 4.245666 4.937095 6.309613 5.070135 7.125503 2.545283 5.860251 1.419370 7.456509 7.154451 2.458308 0.000000 6.471099 7.358775 5.807716 3.690885 9.085062 2.909931 7.173582 6.330331 6.117244 6.739502 4.941546 8.394038 5.799413 8.824401 2.496135 1.418930 10.034308 8.299419 0.000000 4.955704 5.151224 3.638311 2.745145 6.768095 3.716097 5.189646 4.708745 4.846219 4.776452 4.217435 6.050262 3.851734 6.429734 2.543305 1.421072 7.598062 6.002204 2.462041 0.000000 8.172667 4.848248 6.424617 8.929559 4.301487 11.140524 6.179681 7.281105 8.510899 6.741618 9.507767 3.794029 7.283096 2.450126 9.943614 9.569794 1.409450 2.833911 10.697476 8.290897 0.000000 7.715221 4.183921 5.933783 7.689305 4.889586 9.717956 5.656433 6.296785 7.685220 6.439240 8.426064 3.828266 7.006336 2.448165 8.542253 8.074276 2.829267 1.410805 9.093953 6.861520 2.452680 0.000000 8.538395 5.041582 6.702594 8.828933 5.126657 10.925349 6.487453 7.346643 8.682417 7.166053 9.529760 4.315576 7.645798 2.827144 9.726515 9.240395 2.446543 2.449840 10.269686 7.964411 1.415758 1.415469 0.000000 7.471546 7.933203 6.408703 4.832303 9.591478 4.318445 7.965459 7.275854 7.232534 7.525732 6.188476 8.842329 6.319796 9.071022 3.797145 2.449236 10.190305 8.449498 1.409856 2.837806 10.698661 9.059923 10.178463 0.000000 6.209599 5.949991 4.542663 4.155885 7.441893 4.894608 6.244659 5.923624 6.197948 5.839342 5.628312 6.666119 4.603499 6.772438 3.826098 2.446393 7.811433 6.215800 2.829459 1.411172 8.300855 6.823906 7.854387 2.453225 0.000000 7.360782 7.318665 5.876154 5.018179 8.855700 5.138268 7.564687 7.103141 7.267772 7.140401 6.476087 8.073179 5.807349 8.140975 4.315921 2.825381 9.165178 7.500749 2.446657 2.452141 9.575060 7.999880 9.038534 1.415899 1.415734 0.000000 2.779819 2.109689 3.337128 4.765984 2.601576 6.954236 1.105061 2.215725 2.887832 2.162165 4.366445 2.664392 4.540233 4.062910 6.161542 6.798288 5.059977 4.754532 8.211485 6.282639 6.377332 6.138482 6.835759 9.046374 7.346395 8.667129 0.000000 3.012111 2.517809 2.907043 2.393118 4.617827 4.515952 2.156739 1.101697 2.191945 2.839985 2.667149 3.889970 4.203743 4.731404 3.605850 4.126160 6.111981 4.563615 5.468859 3.792785 7.117658 5.845387 7.006040 6.331345 4.960223 6.118621 3.081264 0.000000 3.322745 2.916477 4.104650 3.683001 4.720415 5.539054 2.207185 1.101255 2.216443 3.387984 3.197838 4.189452 5.420790 5.189131 4.919422 5.732577 6.492949 5.207526 7.032371 5.565546 7.579575 6.515077 7.590304 8.004578 6.756477 7.885452 2.481744 1.799794 0.000000 2.090272 4.368679 4.174693 3.373177 5.485909 4.860610 2.997708 2.209582 1.107879 3.151565 2.138360 5.421897 4.995459 6.732973 4.563843 5.756472 7.911003 7.050280 7.022771 5.919208 9.167246 8.437877 9.400837 8.204511 7.285302 8.319296 3.075320 3.066194 2.415381 0.000000 2.067396 3.112012 2.106811 4.557232 2.704160 6.688540 2.246470 3.394157 3.291905 1.104727 4.438467 3.211803 2.626486 4.602399 5.824331 6.284692 5.362276 5.484312 7.661225 5.672963 6.715566 6.813325 7.345449 8.399217 6.642085 7.954295 2.418550 3.910674 4.239443 3.797448 0.000000 3.447315 5.325127 4.759512 2.118884 7.040615 2.731384 4.347218 2.972050 2.184028 4.431887 1.106992 6.624160 5.463996 7.660833 2.739349 4.116573 8.999064 7.560582 5.146347 4.753338 10.079430 8.822412 10.002569 6.447943 6.139160 6.869595 4.904631 2.997847 3.214503 2.444411 5.379797 0.000000 2.653639 5.617017 4.235342 2.117980 6.882808 2.738746 4.455016 3.541036 2.178339 3.920512 1.104397 6.713975 4.497407 7.891946 2.729422 4.090353 9.113120 8.027869 5.144594 4.693120 10.286586 9.341414 10.390183 6.435744 6.081393 6.833279 4.998168 3.697640 4.159529 2.527498 4.677876 1.794981 0.000000 3.964167 4.614933 2.066309 4.067671 5.016772 5.719757 4.495397 4.958440 4.863288 3.335544 4.975297 4.863228 1.100510 5.520724 4.640083 4.271730 6.299237 5.831071 5.348586 3.345990 7.233948 6.830905 7.472691 5.649317 3.813801 4.988491 5.366857 4.603867 6.046403 5.857527 3.623193 5.982905 5.121639 0.000000 2.704175 4.827245 2.129712 3.396125 5.232462 4.941643 4.141968 4.415734 3.791438 2.716934 3.863432 5.289547 1.104970 6.318862 4.101186 4.308830 7.200151 6.755901 5.467278 3.908275 8.328037 7.948114 8.663128 6.156722 4.829601 5.884871 4.866944 4.353634 5.498956 4.638143 2.991924 4.957044 3.726693 1.806921 0.000000 3.413450 4.494491 2.132206 4.805418 4.155857 6.636344 4.105194 4.953404 4.709626 2.695758 5.240113 4.458350 1.109085 5.413301 5.678355 5.695025 6.008302 6.129463 6.879774 4.922760 7.145966 7.247885 7.700939 7.350456 5.567497 6.772727 4.668589 4.992809 6.000268 5.492172 2.422201 6.320348 5.266745 1.807414 1.810652 0.000000 6.824153 4.040470 5.400653 8.248368 2.551668 10.558088 5.025200 6.403607 7.406021 5.399187 8.588260 2.664986 6.175929 2.168771 9.419935 9.291889 1.095081 3.440891 10.559879 8.113112 2.189074 3.924093 3.448321 10.778341 8.404069 9.784052 4.995484 6.524089 6.782427 7.944100 5.092853 9.274057 9.231132 6.403988 7.169774 5.811766 0.000000 5.818635 2.408642 4.304924 5.632712 4.017251 7.692248 3.796532 4.184026 5.599607 4.713205 6.294314 2.762127 5.588998 2.174081 6.562825 6.308462 3.443676 1.093342 7.450580 5.255064 3.927142 2.184859 3.446709 7.681867 5.585230 6.844226 4.448416 3.677267 4.428728 6.369816 5.327409 6.646145 7.251404 5.573126 6.370127 6.037462 4.333085 0.000000 6.863108 8.086590 6.545155 4.037413 9.846894 2.573345 7.760668 6.780299 6.402283 7.332455 5.061944 9.192161 6.520113 9.709111 2.670362 2.168698 10.955963 9.200859 1.095191 3.444280 11.665884 10.039764 11.247354 2.189890 3.924375 3.448832 8.747471 5.999545 7.407226 7.194614 8.261966 5.114798 5.138117 6.178564 6.040619 7.594824 11.457763 8.306953 0.000000 4.086250 4.100800 2.604191 2.379146 5.684610 4.015415 4.137024 3.814698 4.069874 3.743869 3.749310 4.991347 3.068995 5.472715 2.760708 2.179355 6.661454 5.177714 3.449595 1.095294 7.455573 6.168945 7.241774 3.932987 2.187763 3.450923 5.232921 2.956927 4.738328 5.172284 4.650557 4.409666 4.323720 2.738198 3.282442 4.123923 7.128367 4.461736 4.338627 0.000000 9.024737 5.825072 7.286377 9.929847 4.964213 12.152953 7.092300 8.270526 9.453423 7.576378 10.489653 4.665708 8.036725 3.442892 10.950483 10.559326 2.174294 3.929176 11.676703 9.256700 1.095266 3.445209 2.181185 11.636308 9.214202 10.472195 7.209407 8.155081 8.572716 10.081384 7.431624 11.094481 11.230570 7.982932 9.101740 7.784649 2.526125 5.022405 12.660050 8.427030 0.000000 8.280976 4.827182 6.507064 7.877929 5.851503 9.751222 6.271615 6.687116 8.103805 7.095558 8.697643 4.716013 7.588226 3.441105 8.601334 8.044188 3.924630 2.174534 8.947983 6.875937 3.444709 1.095368 2.179999 8.830534 6.729183 7.782377 6.833231 6.105023 6.848674 8.881838 7.588698 8.998471 9.656366 7.326361 8.478413 7.950341 5.019452 2.518802 9.883677 6.319104 4.349538 0.000000 9.607868 6.110418 7.718890 9.770093 6.201350 11.802488 7.565363 8.373938 9.727432 8.239665 10.526236 5.411379 8.614628 3.923014 10.600069 10.026370 3.438844 3.441583 10.975176 8.734322 2.180665 2.180421 1.095870 10.777543 8.492324 9.589818 7.920841 7.982969 8.590775 10.457309 8.423739 10.971637 11.399736 8.364873 9.641696 8.673762 4.356518 4.352980 11.970314 8.090538 2.511844 2.510075 0.000000 8.497775 9.016392 7.491499 5.811803 10.683081 4.984516 9.047588 8.314752 8.231704 8.602592 7.109297 9.926729 7.343986 10.118493 4.670021 3.442333 11.221941 9.452156 2.174892 3.933150 11.678821 9.994216 11.108177 1.095346 3.445869 2.181521 10.124580 7.370557 9.009694 9.170799 9.469200 7.296281 7.296172 6.649236 7.137895 8.356532 11.827849 8.685157 2.527442 5.028329 12.604533 9.701562 11.654387 0.000000 6.450922 5.698987 4.460288 4.796606 7.014988 5.854160 6.205608 6.123471 6.567960 5.835324 6.230602 6.220854 4.549753 6.148739 4.712822 3.439535 7.070618 5.590384 3.924983 2.173327 7.456863 6.074281 7.004709 3.445417 1.095527 2.180500 7.287342 5.184615 6.965490 7.673014 6.543267 6.808814 6.737052 3.663126 5.010833 5.385286 7.690150 5.109293 5.019894 2.519161 8.325527 6.010896 7.597705 4.350385 0.000000 8.326086 8.043077 6.673539 6.086199 9.490913 6.213842 8.416848 8.046972 8.288114 8.000247 7.551520 8.688134 6.551926 8.602744 5.411852 3.921362 9.526544 7.906659 3.438983 3.443571 9.798142 8.235165 9.194902 2.180570 2.180896 1.095981 9.519444 7.046068 8.822857 9.354005 8.762719 7.951044 7.912906 5.635224 6.720193 7.441594 10.181067 7.339164 4.357135 4.356695 10.641320 7.952458 9.639706 2.511820 2.510900 0.000000 C20H20O6 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 0 336.21039999999977 AuxInfo=1/0/N:13,26,23,24,25,21,22,19,20,17,18,8,11,16,14,9,7,15,12,10,6,5,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,19.3,21.1,22.1/rA:46OOOOO1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s1s8;s1s3s7;s4s9;s2s5;s3;s12;s4s6;s15;s14;s14;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s7;s8;s8;s9;s10;s11;s11;s13;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2800323 0.1169900 0.0923844 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= 99396 LenC2= 15990 LenP2D= 48810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.02D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 283 283 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1223.52375115467 -1223.64353261771 -0.119781463038 -1223.70059144448 -0.057058826774 -1223.17676427567 0.523827168814 -1223.89359888328 -0.716834607614 -1223.93014991204 -0.036551028756 -1223.93308989027 -0.002939978230 -1223.93319784833 -0.000107958067 -1223.93321322033 -0.000015371994 -1223.93300714561 0.000206074717 -1223.93301485834 -0.000007712727 -1223.93301043893 0.000004419410 -1223.93301559866 -0.000005159734 -1223.93301579662 -0.000000197960 -1223.93301579962 -0.000000002998 -1223.93301579994 -0.000000000319 -1223.93301580003 -0.000000000090 -1223.93301580002 0.000000000008 -1223.93301580 18 1.218100522404e+03 -7.418069671389e+03 2.696773147294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 700000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 4.95D+02 1.18D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.75D+02 2.81D+00. 138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 6.62D-01 7.14D-02. 138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.57D-04 1.32D-03. 102 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 8.14D-08 2.39D-05. 8 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 7.25D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 2.54D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 665 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.741 21.657 266.302 27.390 2.860 158.235 462.655 48.660 498.078 85.381 -14.583 286.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7187S 2018-02-22T06:41:42.000+01:00 -18.80995 -18.80557 -18.77374 -18.77070 -18.76148 -18.75824 -10.03149 -10.02822 -9.99793 -9.97468 -9.96942 -9.96225 -9.93417 -9.93155 -9.92749 -9.92294 -9.92014 -9.91946 -9.91935 -9.91919 -9.91902 -9.91609 -9.91570 -9.91470 -9.91306 -9.91267 -1.01331 -1.00853 -0.97201 -0.93284 -0.93057 -0.91705 -0.79136 -0.78713 -0.73834 -0.72261 -0.70061 -0.69375 -0.68743 -0.68337 -0.64646 -0.61731 -0.59604 -0.57825 -0.56154 -0.55493 -0.54642 -0.54034 -0.51479 -0.50339 -0.48942 -0.48391 -0.47176 -0.44634 -0.44052 -0.44029 -0.42516 -0.42160 -0.41956 -0.41486 -0.40627 -0.40167 -0.39935 -0.39324 -0.38968 -0.38564 -0.38510 -0.38344 -0.37887 -0.37270 -0.36472 -0.35292 -0.34447 -0.33304 -0.32558 -0.32471 -0.32335 -0.31991 -0.31590 -0.31114 -0.30655 -0.30141 -0.29815 -0.27357 -0.25871 -0.25579 -0.24028 -0.23886 -0.23640 -0.23517 -0.23399 -0.22883 -0.22782 -0.21730 -0.08993 -0.08591 -0.04893 -0.04532 -0.00066 0.00272 0.02888 0.04045 0.06040 0.07032 0.08512 0.08900 0.09559 0.09974 0.10248 0.10391 0.10856 0.11707 0.11940 0.12419 0.12713 0.12909 0.13141 0.13508 0.13939 0.14798 0.15206 0.15579 0.15896 0.16574 0.16724 0.17159 0.17909 0.18332 0.18996 0.19263 0.20135 0.20284 0.20673 0.20901 0.21065 0.22118 0.22329 0.22812 0.23541 0.24243 0.25202 0.25766 0.25950 0.26453 0.26802 0.27124 0.27764 0.28033 0.28679 0.28970 0.29576 0.30194 0.30786 0.31355 0.32356 0.32939 0.33313 0.33626 0.33700 0.34231 0.34922 0.34989 0.35453 0.36128 0.36225 0.36558 0.36739 0.37148 0.37994 0.38059 0.38586 0.38723 0.39188 0.39466 0.39876 0.40106 0.40605 0.40845 0.41898 0.42693 0.42865 0.43269 0.43875 0.44509 0.45621 0.45967 0.46218 0.46811 0.47423 0.48088 0.49024 0.49859 0.50648 0.51337 0.52578 0.53370 0.54179 0.56142 0.58531 0.58783 0.59463 0.60430 0.60818 0.61759 0.62506 0.64258 0.65378 0.66979 0.67520 0.68952 0.70395 0.71311 0.72440 0.73464 0.75719 0.76937 0.77970 0.79037 0.80782 0.82852 0.85326 0.86358 0.86682 0.87779 0.88465 0.88613 0.89914 0.90764 0.91300 0.92681 0.93350 0.95237 0.96340 0.96921 0.97866 0.98036 0.99535 1.00851 1.01965 1.02976 1.03942 1.04825 1.05206 1.06477 1.07214 1.10235 1.10555 1.11570 1.11892 1.12575 1.13543 1.14809 1.15696 1.17265 1.18309 1.20055 1.22225 1.24785 1.25672 1.26896 1.29220 1.30627 1.32742 1.39475 1.41352 1.46214 1.48231 1.51468 1.67205 1.68974 1.73480 1.77508 1.82177 1.86635 22.26937 22.28233 22.44200 22.47448 22.47949 22.49295 22.53960 22.54291 22.55260 22.57553 22.58110 22.58560 22.61263 22.64753 22.65752 22.65787 22.67026 22.68250 22.76284 22.77325 41.51583 41.52286 41.54126 41.55518 41.56191 41.57590 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 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 H H H H H H -0.259099 -0.274730 -0.269244 -0.285207 -0.259296 -0.256745 -0.086907 -0.527351 -0.050876 -0.032285 -0.271624 0.222478 -0.497924 0.210408 0.215007 0.194983 -0.339908 -0.337131 -0.344008 -0.331420 -0.222599 -0.219549 -0.222208 -0.223847 -0.236219 -0.223217 0.267118 0.269466 0.244090 0.217302 0.261862 0.224722 0.251998 0.229948 0.237843 0.211995 0.269128 0.270771 0.268757 0.303830 0.233879 0.232124 0.232846 0.233189 0.236083 0.231567 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 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 -0.259099 -0.274730 -0.269244 -0.285207 -0.259296 -0.256745 0.180211 -0.013796 0.166426 0.229576 0.205097 0.222478 0.181863 0.210408 0.215007 0.194983 -0.070780 -0.066360 -0.075251 -0.027590 0.011279 0.012575 0.010638 0.009342 -0.000136 0.008350 0.00000 7.05482289e-01 9.23419817e-01 -3.15138984e-01 2.66741286e+02 2.16572654e+01 2.66302262e+02 2.73903769e+01 2.86025890e+00 1.58235316e+02 -9.8821 -3.0031 -0.0007 -0.0006 -0.0001 2.2203 9.9862 20.0094 25.8872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2308 19.9195 25.7959 36.1131 43.0766 58.5558 61.8661 71.9464 80.9602 102.7864 128.3956 133.3041 153.8331 169.0072 176.9333 202.3346 216.6244 230.1168 246.0560 270.4835 301.1080 312.5643 341.7685 380.4943 403.0893 407.8359 432.6558 443.0174 447.0611 459.1766 486.0777 562.1826 594.1402 610.2860 613.2554 613.7763 665.2659 670.1816 680.1091 681.6304 700.9358 707.1122 709.5536 763.4343 795.2317 796.4967 799.4624 822.8618 862.1524 864.6147 874.5335 879.1124 897.0216 918.2514 926.9869 954.5484 964.6998 989.0290 989.7825 992.2238 995.7346 1003.9976 1008.6869 1016.3315 1018.4957 1021.0816 1025.3454 1039.0143 1056.0649 1062.8923 1071.4709 1087.2457 1090.3565 1104.7789 1115.4128 1122.7848 1148.7776 1173.5002 1173.9835 1181.9629 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