Gaussian 09 GINC-KIMIK2030 CBGUSER 000239547 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2676999999998 0 1 AuxInfo=1/0/N:11,12,21,20,6,7,18,16,8,15,13,10,19,17,14,4,5,9,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,20.1/rA:47SO1CCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s19;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20682.inp" -scrdir="/scratch/" chk=000239547.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 000239547 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 9 13 9 4 5 6 7 5 8 22 9 23 24 25 26 27 28 29 10 30 11 12 31 32 33 34 35 36 14 37 38 15 16 17 39 18 40 19 20 19 41 21 42 43 44 45 46 47 1.8067 1.8223 1.2019 1.5273 1.5529 1.5092 1.5093 1.5381 1.4789 1.1045 1.4712 1.1017 1.0983 1.0963 1.1012 1.0983 1.0972 1.0977 1.3432 1.0896 1.4977 1.4966 1.0988 1.0988 1.0976 1.0964 1.0998 1.0994 1.4916 1.1075 1.1127 1.4038 1.401 1.3991 1.0929 1.397 1.0875 1.4139 1.4958 1.4011 1.0888 1.4954 1.0979 1.0991 1.0988 1.0991 1.0973 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 24 24 25 3 3 3 27 27 28 4 4 10 1 1 2 8 8 11 10 10 10 31 31 32 10 10 10 34 34 35 1 1 1 14 14 37 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 17 17 17 42 42 43 19 19 19 45 45 46 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 21 21 21 13 6 7 6 7 7 8 22 8 22 22 9 23 9 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 30 30 2 5 5 11 12 12 31 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 15 16 16 17 39 39 18 40 40 19 20 20 19 41 41 18 21 21 42 43 44 43 44 44 45 46 47 46 47 47 103.0216 118.2799 120.1016 118.6286 116.515 113.3962 122.1935 116.9643 119.3224 116.0609 112.3506 120.1248 116.1441 119.0385 117.0982 114.3813 111.2558 111.194 112.571 107.6512 106.7493 107.1481 112.341 111.1683 111.0886 106.8081 107.4721 107.7217 123.734 114.9063 121.3437 120.3185 110.6623 129.0184 121.4187 123.0962 115.482 111.2009 111.0066 112.8967 107.2852 107.036 107.1298 112.6085 110.5103 111.884 107.3055 107.2552 106.9922 108.2147 107.279 109.6206 113.0198 111.8247 106.7597 119.7579 120.6822 119.5598 120.7698 119.2101 120.0185 119.8771 120.4067 119.7154 119.582 119.609 120.8089 120.9465 119.2869 119.7666 119.2644 120.9175 119.818 112.5077 111.1799 111.261 107.0494 107.1504 107.4229 111.2122 112.6049 111.1894 107.0885 107.3901 107.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 22 22 3 3 5 5 22 22 3 3 4 4 23 23 4 4 30 30 8 8 8 12 12 12 8 8 8 11 11 11 1 1 37 37 38 38 13 13 16 16 13 13 15 15 14 14 39 39 14 14 40 40 15 15 20 20 15 15 15 19 19 19 16 16 41 41 17 17 17 18 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 2 5 14 37 38 8 22 8 22 9 23 9 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 9 23 9 23 10 30 10 30 10 30 1 2 1 2 1 2 11 12 11 12 31 32 33 31 32 33 34 35 36 34 35 36 15 16 15 16 15 16 17 39 17 39 18 40 18 40 19 20 19 20 19 41 19 41 18 21 18 21 42 43 44 42 43 44 17 21 17 21 45 46 47 45 46 47 -1.5998 178.0889 -90.7252 147.0328 31.4705 143.3555 -2.1784 -3.0609 -148.5948 -0.0022 -144.7367 141.0674 -3.6671 152.5919 -87.4218 32.8192 83.3824 -156.6313 -36.3903 -58.836 61.1503 -178.6087 -26.0799 93.5501 -146.5037 42.9165 162.5466 -77.5073 -174.0224 -54.3923 65.5538 -137.5376 6.9967 1.9452 146.4796 -82.4755 98.9668 -154.6513 26.791 64.4747 -114.083 -126.5454 53.1088 164.2231 -16.1227 18.7711 -161.5747 -178.6142 0.7127 -0.1459 179.181 126.7237 -113.9136 6.396 -52.6517 66.7111 -172.9793 155.0383 -84.9736 34.138 -25.5981 94.3901 -146.4983 86.453 -93.6456 -154.8901 25.0113 -34.3827 145.5187 179.7341 -0.7203 -0.1684 179.3772 -179.7567 0.5756 0.1449 -179.5228 0.0313 -179.8775 -179.5107 0.5805 0.0152 -179.9433 179.6852 -0.2732 0.128 -179.8842 -179.9644 0.0235 -0.5274 119.5334 -120.7751 179.565 -60.3742 59.3173 -0.152 179.86 179.8063 -0.1818 59.506 179.7067 -60.1179 -120.5062 -0.3054 119.87 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 282 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 47 47 47 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= 16653 NPrTT= 82328 LenC2= 13958 LenP2D= 42613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.62D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00125 0.00220 0.00315 0.00555 0.00701 0.00799 0.00828 0.00888 0.00914 0.01412 0.01501 0.01556 0.01615 0.01741 0.01855 0.01902 0.01986 0.02067 0.02101 0.02104 0.02108 0.02114 0.02166 0.02414 0.02679 0.02909 0.03736 0.04026 0.04669 0.05542 0.05624 0.05834 0.05856 0.06002 0.06559 0.06748 0.07124 0.07167 0.07169 0.07181 0.07222 0.07301 0.07425 0.09413 0.09726 0.11189 0.11999 0.13943 0.15494 0.15538 0.15818 0.15866 0.15980 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16016 0.16023 0.16025 0.16043 0.16050 0.16064 0.16136 0.16149 0.16179 0.16264 0.16419 0.17229 0.18735 0.20116 0.21717 0.22396 0.22955 0.23242 0.23610 0.23780 0.24629 0.24887 0.25026 0.25038 0.25359 0.25504 0.25934 0.26969 0.28691 0.30622 0.31352 0.31509 0.31645 0.32398 0.32802 0.32811 0.32863 0.32896 0.33127 0.33499 0.33557 0.33610 0.33773 0.33779 0.33787 0.33800 0.33818 0.33839 0.33851 0.33881 0.33909 0.33931 0.33954 0.33980 0.34004 0.34101 0.34170 0.34273 0.34425 0.34792 0.34944 0.35014 0.35123 0.36732 0.37365 0.38996 0.41399 0.41713 0.44774 0.45355 0.45861 0.47859 0.59816 0.94755 RFO step: Lambda=-5.69376800D-08. 1 2 3 0.00144236 0.00000116 0.00000000 0.00000103 0.00000005 0.00000005 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 A83 A84 A85 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 3.52967 3.62609 2.38031 2.90027 2.96110 2.88587 2.88884 2.98001 2.80488 2.07176 2.79441 2.07022 2.09088 2.09093 2.08291 2.08567 2.09102 2.08926 2.58433 2.07845 2.87196 2.86864 2.09488 2.09479 2.08600 2.09434 2.09416 2.08142 2.85020 2.08100 2.08548 2.68134 2.67501 2.67170 2.07315 2.66820 2.07300 2.70263 2.86991 2.67612 2.07283 2.86907 2.08437 2.09273 2.09273 2.09260 2.08506 2.09278 1.73221 2.05740 2.09194 2.08597 2.01171 1.98235 2.16449 1.97399 2.09498 1.93916 2.02600 2.14138 2.00287 2.06891 2.02719 2.00307 1.93247 1.91283 1.95278 1.88361 1.88614 1.89425 1.96987 1.92503 1.92126 1.88208 1.87801 1.88491 2.21031 2.02631 2.04657 2.13370 1.95235 2.19711 2.10425 2.17814 2.00080 1.93693 1.93824 1.95473 1.85844 1.88594 1.88583 1.93053 1.92577 1.98143 1.85845 1.88444 1.87823 1.97899 1.81704 1.81135 1.96626 1.95620 1.92337 2.09990 2.11483 2.06842 2.12712 2.06931 2.08675 2.09693 2.09238 2.09388 2.08132 2.09648 2.10538 2.12009 2.08604 2.07705 2.07249 2.10891 2.10179 1.94028 1.94811 1.94778 1.88174 1.88208 1.86009 1.94832 1.94145 1.94749 1.88177 1.85984 1.88111 -0.00957 3.13764 -1.70245 2.43775 0.42438 2.47291 -0.14214 -0.06904 -2.68410 0.03058 -2.54515 2.48886 -0.08687 2.69658 -1.51066 0.59139 1.46065 -2.74659 -0.64454 -1.00837 1.06758 -3.11355 -0.66830 1.43811 -2.76684 0.55009 2.65649 -1.54845 3.04884 -1.12795 0.95029 -2.31565 0.17958 0.13007 2.62530 -2.71306 0.42558 2.30088 -0.84367 -0.11207 3.02657 -2.41683 0.73063 2.66265 -0.47308 0.15884 -2.97689 3.12878 -0.01413 -0.00983 3.13045 2.10526 -2.11426 -0.00411 -1.03514 1.02853 3.13868 2.10366 -2.12773 -0.01781 -1.03918 1.01262 3.12253 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0.00022 -0.00006 0.00010 0.00009 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 0.00005 -0.00006 0.00005 0.00009 -0.00001 0.00011 0.00001 0.00008 0.00009 -0.00004 -0.00003 -0.00007 -0.00007 0.00002 0.00002 -0.00074 -0.00076 -0.00078 -0.00083 -0.00085 -0.00088 -0.00001 -0.00001 -0.00002 -0.00002 0.00010 0.00006 0.00004 0.00011 0.00006 0.00005 0.00024 -0.00011 -0.00005 -0.00003 -0.00011 0.00001 0.00001 0.00014 0.00014 -0.00007 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00006 -0.00008 0.00005 -0.00004 0.00003 0.00000 0.00002 -0.00005 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00009 0.00008 0.00004 -0.00023 0.00008 -0.00002 -0.00026 0.00025 -0.00006 0.00001 0.00006 0.00002 0.00017 -0.00014 -0.00013 0.00004 -0.00003 0.00003 0.00002 -0.00004 -0.00005 0.00007 -0.00001 0.00007 -0.00006 0.00003 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-0.00140 -0.00139 -0.00145 -0.00082 -0.00081 -0.00087 -0.00001 -0.00005 0.00019 0.00014 0.00006 0.00002 -0.00006 -0.00004 -0.00002 0.00000 0.00004 0.00005 0.00000 0.00000 0.00003 0.00015 0.00002 0.00013 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00014 -0.00006 -0.00161 -0.00166 -0.00167 -0.00149 -0.00155 -0.00156 0.00001 -0.00007 0.00001 -0.00007 0.00020 0.00016 0.00017 0.00028 0.00023 0.00025 3.52991 3.62598 2.38026 2.90024 2.96099 2.88587 2.88884 2.98016 2.80502 2.07169 2.79436 2.07020 2.09087 2.09095 2.08290 2.08569 2.09102 2.08923 2.58437 2.07840 2.87188 2.86870 2.09484 2.09482 2.08600 2.09436 2.09410 2.08140 2.85023 2.08099 2.08550 2.68131 2.67501 2.67171 2.07315 2.66820 2.07300 2.70262 2.86990 2.67612 2.07282 2.86909 2.08437 2.09274 2.09270 2.09261 2.08506 2.09278 1.73211 2.05747 2.09198 2.08573 2.01179 1.98233 2.16424 1.97424 2.09492 1.93917 2.02606 2.14140 2.00304 2.06876 2.02706 2.00311 1.93244 1.91286 1.95280 1.88357 1.88608 1.89432 1.96986 1.92510 1.92121 1.88211 1.87794 1.88494 2.21025 2.02625 2.04668 2.13368 1.95232 2.19717 2.10428 2.17800 2.00091 1.93706 1.93813 1.95468 1.85844 1.88606 1.88574 1.93063 1.92576 1.98134 1.85842 1.88448 1.87823 1.97899 1.81718 1.81136 1.96626 1.95608 1.92335 2.09985 2.11490 2.06841 2.12713 2.06934 2.08671 2.09694 2.09236 2.09389 2.08132 2.09646 2.10540 2.12009 2.08604 2.07704 2.07248 2.10889 2.10182 1.94029 1.94809 1.94779 1.88170 1.88212 1.86009 1.94827 1.94144 1.94757 1.88176 1.85985 1.88109 -0.00966 3.13775 -1.70132 2.43877 0.42536 2.47320 -0.14199 -0.06892 -2.68411 0.03100 -2.54518 2.48901 -0.08717 2.69431 -1.51298 0.58919 1.45833 -2.74896 -0.64679 -1.01046 1.06543 -3.11558 -0.67048 1.43601 -2.76889 0.54805 2.65454 -1.55036 3.04646 -1.13023 0.94805 -2.31588 0.17899 0.12988 2.62476 -2.71318 0.42528 2.30098 -0.84375 -0.11200 3.02646 -2.41762 0.73004 2.66195 -0.47358 0.15854 -2.97698 3.12789 -0.01441 -0.01053 3.13035 2.10820 -2.11131 -0.00139 -1.03276 1.03092 3.14084 2.10226 -2.12912 -0.01927 -1.04000 1.01181 3.12166 1.47225 -1.67785 -2.75254 0.38055 -0.57150 2.56160 3.13736 -0.00705 0.00404 -3.14037 -3.13598 0.00647 -0.00273 3.13971 -0.00272 -3.13946 -3.14147 0.00497 0.00018 3.13866 3.14092 -0.00379 0.00007 -3.14030 3.13679 -0.00358 -0.01510 2.08665 -2.11717 3.13141 -1.05003 1.02933 0.00118 3.14155 -3.13732 0.00306 1.02973 3.13247 -1.04932 -2.11062 -0.00788 2.09352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.006161 0.001442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.310683e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 9 13 9 4 5 6 7 5 8 22 9 23 24 25 26 27 28 29 10 30 11 12 31 32 33 34 35 36 14 37 38 15 16 17 39 18 40 19 20 19 41 21 42 43 44 45 46 47 1.8678 1.9188 1.2596 1.5348 1.5669 1.5271 1.5287 1.577 1.4843 1.0963 1.4787 1.0955 1.1064 1.1065 1.1022 1.1037 1.1065 1.1056 1.3676 1.0999 1.5198 1.518 1.1086 1.1085 1.1039 1.1083 1.1082 1.1014 1.5083 1.1012 1.1036 1.4189 1.4156 1.4138 1.0971 1.412 1.097 1.4302 1.5187 1.4161 1.0969 1.5182 1.103 1.1074 1.1074 1.1074 1.1034 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 24 24 25 3 3 3 27 27 28 4 4 10 1 1 2 8 8 11 10 10 10 31 31 32 10 10 10 34 34 35 1 1 1 14 14 37 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 17 17 17 42 42 43 19 19 19 45 45 46 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 21 21 21 13 6 7 6 7 7 8 22 8 22 22 9 23 9 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 30 30 2 5 5 11 12 12 31 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 15 16 16 17 39 39 18 40 40 19 20 20 19 41 41 18 21 21 42 43 44 43 44 44 45 46 47 46 47 47 99.2481 117.8801 119.8591 119.5172 115.2624 113.5803 124.0164 113.1014 120.0335 111.1055 116.0814 122.6919 114.7559 118.5396 116.1495 114.7677 110.7222 109.5973 111.8859 107.9228 108.0677 108.5326 112.8653 110.296 110.0803 107.8353 107.6018 107.9975 126.6412 116.0989 117.2597 122.2521 111.8616 125.8854 120.5646 124.7981 114.6372 110.978 111.0531 111.9976 106.4808 108.0564 108.0501 110.6112 110.3384 113.5275 106.4813 107.9707 107.6146 113.3876 104.1085 103.7828 112.6585 112.0821 110.2009 120.3154 121.1711 118.5118 121.8747 118.563 119.5621 120.1452 119.8846 119.9702 119.2509 120.1192 120.6293 121.4723 119.5215 119.006 118.7447 120.8314 120.4239 111.1696 111.6186 111.5997 107.8158 107.8354 106.5751 111.6305 111.2369 111.5831 107.8176 106.561 107.7798 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 22 22 3 3 5 5 22 22 3 3 4 4 23 23 4 4 30 30 8 8 8 12 12 12 8 8 8 11 11 11 1 1 37 37 38 38 13 13 16 16 13 13 15 15 14 14 39 39 14 14 40 40 15 15 20 20 15 15 15 19 19 19 16 16 41 41 17 17 17 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 2 5 14 37 38 8 22 8 22 9 23 9 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 9 23 9 23 10 30 10 30 10 30 1 2 1 2 1 2 11 12 11 12 31 32 33 31 32 33 34 35 36 34 35 36 15 16 15 16 15 16 17 39 17 39 18 40 18 40 19 20 19 20 19 41 19 41 18 21 18 21 42 43 44 42 43 44 17 21 17 21 45 46 47 45 46 -0.5481 179.7738 -97.543 139.6727 24.3153 141.6873 -8.1443 -3.9558 -153.7875 1.7519 -145.8264 142.6009 -4.9773 154.5024 -86.5545 33.884 83.6891 -157.3678 -36.9293 -57.7751 61.168 -178.3935 -38.2906 82.3974 -158.5282 31.5178 152.2058 -88.7199 174.6854 -64.6265 54.4478 -132.6768 10.2892 7.4525 150.4185 -155.4471 24.3838 131.8305 -48.3386 -6.4213 173.4096 -138.474 41.862 152.5587 -27.1053 9.1008 -170.5632 179.2661 -0.8094 -0.5631 179.3614 120.6228 -121.1379 -0.2353 -59.309 58.9303 179.8329 120.5309 -121.9099 -1.0207 -59.5407 58.0186 178.9078 84.3539 -96.1304 -157.7198 21.7959 -32.7478 146.7679 179.7611 -0.4012 0.2326 -179.9296 -179.6805 0.3677 -0.1563 179.8919 -0.1575 -179.8864 -179.9936 0.2775 0.0095 179.8312 179.9613 -0.217 0.0053 -179.9289 179.7328 -0.2014 -0.7729 119.6513 -121.2092 179.502 -60.0738 59.0657 0.0673 180.0018 -179.7553 0.1792 58.9874 179.4684 -60.1311 -120.9457 -0.4647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2676999999998 AuxInfo=1/0/N:11,12,21,20,6,7,18,16,8,15,13,10,19,17,14,4,5,9,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,20.1/rA:47SO1CCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s19;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626999 0.000000 3.963185 3.195936 0.000000 4.146597 3.019180 1.527253 0.000000 2.702687 2.415729 1.552860 1.538100 0.000000 4.418867 3.130892 1.509211 2.606587 2.633414 0.000000 4.810651 4.620125 1.509265 2.631062 2.604197 2.522810 0.000000 5.133927 4.352758 2.631796 1.478893 2.603999 3.896683 3.073364 0.000000 1.806687 1.201927 2.620911 2.593671 1.471241 3.014816 3.861138 3.824100 0.000000 6.437546 5.430227 3.431124 2.489495 3.823939 4.491915 3.607099 1.343194 5.036953 0.000000 7.542199 6.766124 4.803451 3.868282 5.052908 5.950588 4.723542 2.478863 6.300489 1.497730 0.000000 7.116964 5.697701 3.605894 2.981821 4.443657 4.209600 3.838349 2.497856 5.526890 1.496590 2.532128 0.000000 1.822289 2.919077 5.303011 5.424291 4.173801 5.349815 6.348836 6.557213 2.840508 7.823437 9.000190 8.354468 0.000000 2.691595 3.490643 5.589924 6.052109 4.798251 5.299008 6.553029 7.330133 3.526351 8.527586 9.807593 8.868481 1.491557 0.000000 3.438996 3.229145 5.296553 5.857136 4.833408 4.648429 6.358933 7.263317 3.589553 8.334882 9.718739 8.439788 2.504796 1.403823 0.000000 3.524191 4.835251 6.585523 7.192044 5.829284 6.323681 7.343586 8.415544 4.702517 9.633063 10.873230 10.017252 2.514023 1.401035 2.423673 0.000000 4.644821 4.449476 6.077029 6.854356 5.882205 5.196902 6.991944 8.291264 4.791950 9.281471 10.704133 9.238570 3.796587 2.436762 1.399098 2.810813 0.000000 4.700302 5.718585 7.225009 8.022198 6.720222 6.734673 7.894924 9.314516 5.668688 10.460885 11.760333 10.697714 3.793219 2.421626 2.789482 1.396951 2.428739 0.000000 5.177578 5.577470 7.014001 7.889468 6.758743 6.249953 7.746956 9.274637 5.722351 10.316899 11.698366 10.357808 4.306879 2.815372 2.430984 2.434620 1.413890 1.401057 0.000000 5.723422 4.914524 6.306042 7.117529 6.417178 5.137518 7.244537 8.590435 5.448303 9.419713 10.895609 9.138095 5.005380 3.800242 2.502552 4.306486 1.495774 3.806872 2.530372 0.000000 6.607441 6.908721 8.083404 9.081684 8.017341 7.178585 8.699835 10.478885 7.076354 11.447247 12.851071 11.368323 5.802162 4.310626 3.808102 3.797913 2.531375 2.506520 1.495367 2.948314 0.000000 4.496804 2.715170 2.254403 1.104543 2.253556 2.765030 3.553139 2.156268 2.753508 2.881516 4.280436 3.052815 5.456121 6.083373 5.736805 7.340778 6.750749 8.155421 7.913869 6.879844 9.104611 0.000000 2.687781 3.294535 2.265556 2.263458 1.101693 3.535208 2.737076 2.784752 2.171746 4.053222 5.046886 4.937551 4.413634 5.142089 5.431565 5.998965 6.485559 6.962715 7.191552 7.179609 8.465923 3.153672 0.000000 4.325430 3.509601 2.164667 3.496119 3.100622 1.098288 2.789706 4.765972 3.295988 5.431361 6.845905 5.204214 5.187497 4.875643 4.208327 5.729939 4.550583 5.982787 5.467069 4.538368 6.304382 3.766477 3.841356 0.000000 5.509221 4.058999 2.162375 3.105210 3.532787 1.096284 2.805612 4.181332 4.048499 4.450857 5.884359 3.824100 6.415155 6.313659 5.546942 7.325274 5.951805 7.634924 7.027758 5.657290 7.818661 3.160347 4.396150 1.771513 0.000000 4.248251 2.400637 2.183143 2.756031 2.796572 1.101187 3.489378 4.183202 2.696442 4.846969 6.339079 4.555930 4.863738 4.846838 4.073747 6.014288 4.724907 6.470778 5.928753 4.608556 6.927045 2.514641 3.847618 1.765197 1.768142 0.000000 5.012202 5.091100 2.178142 2.759951 2.785607 3.482848 1.098291 2.690649 4.204959 3.232103 4.092995 3.831903 6.693924 7.087363 7.065705 7.852866 7.811083 8.526349 8.520222 8.180251 9.542646 3.817439 2.554113 3.823998 3.785750 4.339810 0.000000 5.829656 5.336419 2.162789 3.177522 3.527527 2.754806 1.097187 3.479285 4.738251 3.615273 4.689766 3.479120 7.283050 7.397888 7.048220 8.206154 7.563275 8.650233 8.365337 7.621138 9.204598 3.940533 3.780785 3.085142 2.589537 3.785797 1.762661 0.000000 4.666132 4.900215 2.162190 3.490235 3.018436 2.839188 1.097708 4.058759 4.062192 4.685863 5.748159 4.920755 6.190885 6.221648 6.088504 6.835063 6.591568 7.283015 7.181534 6.930557 8.060815 4.388270 3.005505 2.664288 3.244955 3.835237 1.770635 1.772570 0.000000 4.940172 4.631083 3.258152 2.175192 2.765939 4.648783 3.573162 1.089561 3.939710 2.124581 2.713059 3.494059 6.447500 7.370342 7.508059 8.385803 8.619439 9.390610 9.511216 9.086074 10.782374 2.898826 2.562127 5.402284 5.085422 4.913018 2.946959 4.165597 4.413212 0.000000 8.317569 7.296632 5.584728 4.529986 5.840727 6.595048 5.649918 3.240868 6.977035 2.154268 1.098803 2.764383 9.664899 10.502039 10.349813 11.634014 11.348445 12.529155 12.413946 11.459986 13.568989 4.708607 5.943561 7.562494 6.442944 6.871728 5.114913 5.535399 6.708492 3.536353 0.000000 8.115824 7.480568 5.138796 4.486102 5.586128 6.273638 4.740451 3.168091 6.936725 2.151839 1.098789 2.865363 9.663530 10.382574 10.279180 11.380300 11.183636 12.201531 12.125447 11.349043 13.212495 5.022602 5.503899 7.087912 6.107649 6.816602 4.057014 4.547645 5.707803 3.416131 1.769798 0.000000 7.336790 6.853178 5.128264 4.108109 5.070053 6.419935 5.057044 2.631175 6.287396 2.174168 1.097568 3.486671 8.832395 9.758724 9.823947 10.779998 10.889633 11.756911 11.822848 11.221298 13.042324 4.605189 4.871900 7.263351 6.520087 6.775402 4.272364 5.228096 6.003278 2.401208 1.765979 1.767036 0.000000 8.105773 6.766990 4.464914 4.007030 5.409042 5.028118 4.406739 3.374399 6.560591 2.168778 2.636351 1.096437 9.397172 9.872205 9.423128 10.985163 10.157798 11.620603 11.253985 9.999527 12.203849 4.145531 5.813731 5.953792 4.495261 5.477112 4.332637 3.841534 5.451833 4.268964 2.724135 2.606040 3.715726 0.000000 7.388949 5.650735 4.136483 3.300168 4.831061 4.532821 4.673127 2.994045 5.694967 2.145383 3.079669 1.099777 8.443866 8.992148 8.491255 10.224401 9.318937 10.920665 10.524915 9.139697 11.551385 2.990581 5.458328 5.599014 4.141735 4.628234 4.752387 4.378568 5.740624 3.968805 2.973181 3.626342 3.975946 1.768919 0.000000 6.663310 5.224303 2.891508 2.696657 4.019051 3.271430 3.135974 2.715748 5.063333 2.162179 3.416921 1.099404 7.869296 8.222926 7.706172 9.334757 8.399581 9.913721 9.502349 8.240483 10.443789 2.820653 4.624987 4.227314 2.772552 3.731263 3.414070 2.669333 4.160408 3.782637 3.816831 3.626783 4.286496 1.768048 1.767738 0.000000 2.397118 3.897842 6.210962 6.246287 4.959481 6.388207 7.174006 7.249438 3.726287 8.554826 9.633429 9.208741 1.107494 2.177894 3.412575 2.689247 4.586741 4.067178 4.852382 5.892374 6.319309 6.324140 5.013216 6.219657 7.465299 5.938710 7.406929 8.160096 6.985035 6.996400 10.306479 10.313200 9.355495 10.250809 9.308291 8.789485 0.000000 2.433244 2.473597 5.359018 5.248386 4.238743 5.333359 6.586109 6.399654 2.797411 7.614376 8.809538 8.081294 1.112730 2.167246 2.691618 3.381708 4.061231 4.540965 4.826314 5.048111 6.296878 5.066371 4.660415 5.354563 6.340673 4.659597 6.946276 7.456776 6.595806 6.356415 9.366687 9.561352 8.678314 9.157062 8.029985 7.658929 1.781971 0.000000 3.457505 2.427044 4.767979 5.163663 4.353448 4.060105 5.997611 6.597545 3.082953 7.609333 9.017983 7.643047 2.699157 2.159336 1.092935 3.410057 2.163784 3.882353 3.424116 2.708177 4.692264 4.888779 5.115784 3.848764 4.916392 3.300518 6.714577 6.628823 5.909993 6.926796 9.572762 9.631510 9.175979 8.647587 7.599925 6.948347 3.729371 2.491477 0.000000 3.626940 5.391890 7.080131 7.606753 6.166442 7.019408 7.753810 8.714166 5.106612 9.984277 11.134023 10.509950 2.734406 2.165131 3.413492 1.087478 3.898246 2.154100 3.415047 5.393943 4.659997 7.837318 6.157472 6.462347 8.060616 6.768156 8.134521 8.689145 7.225247 8.549868 11.926367 11.642071 10.937208 11.478212 10.757250 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3.418524 5.973518 7.259523 6.394841 5.554377 5.539350 4.816694 6.645536 5.384984 7.068642 6.532272 5.231245 7.472777 3.709346 3.868460 0.000000 5.807187 4.058297 2.165621 3.098408 3.563702 1.106473 2.817799 4.176485 4.154539 5.125284 6.374245 5.443588 6.685931 6.918105 6.205210 8.146613 6.878232 8.672460 8.127655 6.597051 9.087358 3.118864 4.399004 1.789410 0.000000 4.523971 2.377776 2.191333 2.763226 2.831938 1.102228 3.517677 4.193998 2.802463 5.090505 6.535894 5.134015 5.085571 5.368582 4.681015 6.685030 5.531296 7.306166 6.831823 5.428609 7.935474 2.432275 3.873884 1.787621 1.792893 0.000000 5.010172 5.064747 2.205961 2.844030 2.735442 3.524863 1.103688 2.876357 4.158144 4.177806 4.839060 5.406420 6.740192 7.329274 7.303411 8.264032 8.196292 9.061117 9.049723 8.543623 10.178945 3.899491 2.415235 3.806110 3.850720 4.374404 0.000000 6.060393 5.352753 2.175964 3.106050 3.514259 2.856365 1.106518 3.371801 4.800688 4.526723 5.300454 5.535357 7.540083 7.967960 7.626295 9.021083 8.385737 9.672479 9.402819 8.414507 10.414653 3.885236 3.709876 3.220192 2.669888 3.863168 1.786226 0.000000 5.046261 4.921201 2.172517 3.544570 3.108314 2.773712 1.105587 4.179517 4.181070 5.517519 6.404276 6.501951 6.556237 6.783617 6.498937 7.677004 7.149989 8.234543 8.012315 7.308788 8.978879 4.368897 3.125087 2.569412 3.122324 3.789129 1.782818 1.789602 0.000000 5.370057 5.071458 2.880178 2.202079 2.941094 4.304818 2.790760 1.099869 4.317714 2.111357 2.664802 3.527314 6.991186 7.942629 8.051326 9.011349 9.174939 10.026393 10.121905 9.595984 11.406690 3.143360 2.753699 5.030788 4.541536 4.792252 2.204770 3.043189 3.809437 0.000000 7.389989 6.946703 5.905873 4.582458 5.569850 7.117632 6.188880 3.243869 6.476794 2.178289 1.108562 2.831457 8.682886 9.966230 10.271578 11.059792 11.573916 12.277042 12.534286 12.097187 13.947745 4.873116 5.454763 8.040970 7.265588 7.225590 5.629602 6.277553 7.233810 3.439451 0.000000 8.167633 7.289882 5.744470 4.579851 5.884357 6.783920 5.896600 3.247557 6.942976 2.179198 1.108513 2.829737 9.472543 10.619935 10.701147 11.804524 11.917227 12.917243 12.992239 12.230989 14.330211 4.824460 5.948013 7.763726 6.659693 6.993325 5.512778 5.672573 6.992084 3.449732 1.776218 0.000000 7.242795 6.926358 5.103078 4.116319 5.075776 6.412096 4.984462 2.633180 6.289642 2.187464 1.103865 3.515776 8.781855 9.908752 10.119631 10.972637 11.320932 12.088257 12.269570 11.769862 13.605353 4.727536 4.840947 7.243700 6.470119 6.784798 4.327812 4.954218 6.009381 2.313280 1.790533 1.790422 0.000000 7.447175 5.839564 5.228221 3.876274 5.324496 5.827149 6.012237 3.278632 5.940669 2.171900 2.826985 1.108276 8.301377 9.412494 9.333313 10.727079 10.553825 11.805035 11.751721 10.750226 13.085604 3.479680 5.827401 6.919654 5.727738 5.642315 6.024121 5.887801 7.073360 4.167186 3.194773 2.648229 3.837118 0.000000 6.605596 5.429171 5.423056 3.896100 4.993739 6.233032 6.313426 3.282740 5.410719 2.168370 2.811145 1.108181 7.410190 8.692211 8.862772 9.925103 10.190312 11.125262 11.268787 10.623863 12.691455 3.566397 5.339037 7.250699 6.440732 5.950186 6.142584 6.484847 7.328303 4.163702 2.632697 3.169386 3.825740 1.775728 0.000000 5.845447 4.106098 4.144935 2.728799 3.970278 4.667607 5.262799 2.740560 4.308815 2.202831 3.525963 1.101442 6.557589 7.657363 7.593642 8.984574 8.843758 10.062971 10.025585 9.115699 11.382287 2.050274 4.629121 5.717963 4.842189 4.286780 5.382975 5.410818 6.218991 3.828604 3.843714 3.851749 4.372944 1.787372 1.783249 0.000000 2.434093 3.878753 6.333505 6.183561 4.981801 6.611700 7.372834 7.114808 3.705230 7.780709 8.943298 7.766627 1.101218 2.183399 3.442714 2.705023 4.636868 4.100854 4.906779 5.965106 6.397917 6.106562 5.089022 6.592466 7.685400 6.099727 7.417458 8.373332 7.394943 7.522672 8.921027 9.885706 9.150380 8.793185 7.713634 7.084366 0.000000 2.430820 2.334115 5.268415 5.085919 4.125592 5.293493 6.538015 6.214772 2.665739 6.850187 8.182974 6.652187 1.103590 2.178129 2.721253 3.411484 4.109356 4.584567 4.885608 5.113818 6.379434 4.777191 4.609197 5.401339 6.304386 4.596659 6.788345 7.419398 6.659911 6.807781 8.290885 9.008532 8.514528 7.587950 6.743477 5.812556 1.808287 0.000000 3.586583 2.670613 5.025786 5.470458 4.530337 4.401251 6.207645 6.888624 3.269201 7.761524 9.208846 7.649813 2.725853 2.169182 1.097061 3.425281 2.175508 3.899081 3.448500 2.740807 4.736780 5.158635 5.229187 4.123640 5.330290 3.723188 6.804749 6.967995 6.040010 7.419127 9.589046 9.909144 9.458117 8.417124 8.063272 6.693166 3.758239 2.511647 0.000000 3.836735 5.588374 7.654460 7.929228 6.506638 7.749751 8.447594 8.959960 5.338764 9.833974 10.988112 9.987001 2.763727 2.180503 3.434753 1.096986 3.938473 2.178184 3.455965 5.457064 4.724817 7.986173 6.496347 7.376547 8.840350 7.385620 8.553095 9.491415 8.146050 9.193589 11.061079 11.951819 11.041209 11.000565 10.047734 9.283258 2.491814 3.741152 4.335506 0.000000 5.761524 7.060341 8.915386 9.512615 8.087300 8.680027 9.596895 10.700507 6.966632 11.699393 12.933496 11.866551 4.718548 3.440870 3.898936 2.173268 3.441786 1.096895 2.171425 4.730213 2.739295 9.551086 8.176641 8.046703 9.689509 8.366035 9.883188 10.570322 9.062951 10.899788 13.141825 13.843163 12.943565 12.809616 12.072273 11.072606 4.798082 5.532653 4.995963 2.500452 0.000000 5.759762 4.604892 6.201485 6.975071 6.227739 5.095912 7.192153 8.456059 5.260962 9.382930 10.856033 9.257927 5.015449 4.051723 2.633688 4.859051 2.175522 4.624685 3.478994 1.103000 4.073901 6.633780 6.990000 4.534317 5.724607 4.539611 8.015042 7.744067 6.821184 8.949121 11.387178 11.425827 11.079517 9.852929 9.834016 8.259330 5.994953 4.847337 2.366211 5.936202 5.597339 0.000000 6.836508 6.074254 7.895288 8.646126 7.781551 6.856434 8.842402 10.117947 6.695508 11.036366 12.508056 10.874433 5.762309 4.515238 3.278784 4.880711 2.184507 4.219711 2.891551 1.107425 2.955481 8.305368 8.455654 6.239565 7.501114 6.304623 9.615619 9.444602 8.392117 10.595525 12.980076 13.117450 12.731208 11.502862 11.372303 9.859790 6.562450 5.736483 3.510465 5.957046 4.984847 1.786182 0.000000 6.380505 5.869912 7.026875 8.028995 7.079636 6.013392 7.733351 9.471926 6.234603 10.538077 11.950022 10.606508 5.775305 4.522686 3.287569 4.884217 2.184271 4.217449 2.884602 1.107425 2.938894 7.885311 7.659353 5.189281 6.646173 5.728156 8.521120 8.325797 7.125844 9.795401 12.513760 12.572339 12.034666 11.245588 11.205956 9.670810 6.677139 5.921556 3.522906 5.961011 4.981398 1.786404 1.775525 0.000000 7.547945 7.638333 9.456797 10.251044 9.111669 8.658326 10.241852 11.659876 7.988577 12.657929 14.063968 12.631689 6.382470 4.901916 4.218564 4.514429 2.887495 3.291204 2.184214 2.939121 1.107358 10.067984 9.553668 7.920801 9.431657 8.235582 10.866466 10.986205 9.651057 12.006924 14.457237 14.795178 14.184176 13.382678 13.034349 11.673626 6.903702 6.722990 4.985819 5.412810 3.519488 4.006154 2.501818 3.046863 0.000000 7.365990 8.085389 9.724712 10.549677 9.232391 9.157831 10.353196 11.868474 8.175622 12.933855 14.252951 13.067882 6.365884 4.881841 4.629749 4.052661 3.481222 2.642091 2.176254 4.074228 1.103368 10.526587 9.475608 8.364710 10.024235 8.868182 10.837462 11.196637 9.686509 12.086029 14.600814 15.072149 14.266564 13.908210 13.421507 12.191193 6.721192 6.973448 5.604823 4.726621 2.368083 5.157922 4.017392 4.006362 1.786446 0.000000 7.126229 7.470280 8.739788 9.728800 8.511853 8.005882 9.296453 11.095082 7.598048 12.216356 13.559545 12.392610 6.383553 4.900991 4.223453 4.509511 2.894329 3.284948 2.183692 2.956713 1.107450 9.717659 8.846922 7.123412 8.767053 7.801534 9.904238 10.037188 8.569478 11.297999 14.028229 14.304383 13.551841 13.153934 12.878889 11.506193 7.000161 6.872094 4.993121 5.405678 3.511135 4.018367 3.089230 2.502777 1.775330 1.786091 0.000000 0.6050512 0.1061063 0.0994734 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= 254 254 255 256 256 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 82328 LenC2= 13637 LenP2D= 41250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.15D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 253 253 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1211.12984072626 -1211.09400974872 0.035830977539 -1211.46115210178 -0.367142353059 -1211.63020932666 -0.169057224887 -1211.67034084840 -0.040131521740 -1211.67291097431 -0.002570125901 -1211.67335605177 -0.000445077465 -1211.67345734562 -0.000101293845 -1211.67346441225 -0.000007066634 -1211.67368019055 -0.000215778302 -1211.67367938125 0.000000809306 -1211.67368085016 -0.000001468916 -1211.67368092966 -0.000000079493 -1211.67368101411 -0.000000084454 -1211.67368101835 -0.000000004243 -1211.67368101858 -0.000000000227 -1211.67368101863 -0.000000000046 -1211.67368101864 -0.000000000010 -1211.67368102 18 1.207470968867e+03 -6.363399032558e+03 2.181066163733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.15305752e-01 6.19676669e-01 4.35358698e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015220566 -0.025970058 0.031925407 -0.014364860 0.042248233 -0.077148455 -0.001700667 0.006889784 -0.001134477 0.001125560 0.001967921 -0.008546337 0.005181831 -0.004037220 -0.000220193 -0.008731123 0.002654602 -0.007381803 0.004442407 -0.004809388 0.006241829 -0.011193276 -0.011080480 0.003421552 0.015946049 -0.031150900 0.056969687 0.013780331 0.000024133 0.002554537 0.006291500 -0.006414743 0.000585043 -0.006282198 0.009799620 -0.000783947 -0.010339028 -0.007468473 -0.022154527 -0.004814257 -0.004867910 -0.007661466 0.002358995 0.000730829 -0.003106177 -0.000901677 -0.004571402 0.001652557 0.003143557 0.001998449 -0.001708029 -0.002747158 -0.003092576 0.003936835 -0.004032394 -0.000396801 0.002894487 0.000612339 0.007908986 -0.003478495 -0.006121191 0.005793612 0.002306370 -0.007236904 0.001029792 0.004353055 -0.000061587 0.003739394 -0.001364993 -0.003772399 0.000662409 0.004536073 0.004504041 0.005107944 0.001179406 0.000477245 -0.000975615 -0.001619537 0.002518704 -0.003087940 0.000275844 0.002098736 0.005799084 -0.000399523 -0.004883302 0.000721797 0.002840179 0.006013917 -0.005976293 0.001586350 0.004373251 0.002531177 -0.003765701 0.003420725 0.003926193 0.004115948 -0.001686908 -0.004578729 0.000644269 0.005364670 0.001132051 0.001809622 0.000680610 0.001918415 -0.005767618 -0.003463516 0.001146315 -0.000295986 0.001810194 0.003098216 0.003238425 0.002082460 0.001493320 0.006439167 0.000651907 0.000143663 -0.001599555 0.000512741 -0.006287518 0.001174754 -0.004423618 -0.000473837 0.003061917 0.003197539 -0.001361687 -0.001716175 -0.004697284 0.003174092 -0.001844450 -0.001114063 0.004824948 0.003508592 -0.002556390 0.003916783 -0.003477713 -0.001699265 -0.003389813 0.002273779 0.001013188 0.005609622 0.001649475 0.077148455 0.011069918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1211.69564779933 -1211.69566468611 -0.000016886785 -1211.69566452514 0.000000160972 -1211.69566474342 -0.000000218275 -1211.69566474942 -0.000000006001 -1211.69566475074 -0.000000001319 -1211.69566475093 -0.000000000191 -1211.69566475096 -0.000000000032 -1211.69566475 8 1.206247684048e+03 -6.257719733560e+03 2.128974141268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 -88.083772 -18.760596 -10.000924 -9.933454 -9.923637 -9.920744 -9.917506 -9.910731 -9.907432 -9.906859 -9.906040 -9.896148 -9.895470 -9.895350 -9.892865 -9.890567 -9.888868 -9.888579 -9.888316 -9.886971 -9.882953 -7.684877 -5.707394 -5.702637 -5.695753 -0.957042 -0.804242 -0.776884 -0.730792 -0.727912 -0.692299 -0.683379 -0.667793 -0.644138 -0.628520 -0.623306 -0.620988 -0.612450 -0.587893 -0.553828 -0.531209 -0.505426 -0.497074 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22.642927 22.654197 22.656187 22.670468 22.674099 22.696127 22.722583 22.770529 22.814447 41.556124 191.706192 121.095967 29.116790 15.956416 15.959228 15.956269 15.955025 15.956107 15.957605 15.955608 15.955928 15.955241 15.954820 15.954879 15.955187 15.956466 15.953553 15.955992 15.956269 15.956171 15.955953 15.956198 18.392596 17.453491 17.461002 17.470968 2.638724 1.461338 1.478397 1.484479 1.627404 1.726315 1.568682 1.436672 1.502746 1.446933 1.373459 1.443638 1.492643 1.541588 1.762560 1.387201 1.467701 1.461716 1.203329 1.573258 1.148774 1.164448 1.134257 1.337729 1.278761 1.375694 1.308100 0.961131 0.921675 1.358664 1.081717 1.192418 1.208351 1.281578 1.179335 1.022216 1.427863 1.244703 1.006489 1.118485 1.217818 1.273619 1.191645 1.250541 1.471267 1.249542 1.487009 1.346023 1.351956 1.449631 1.302393 1.535139 2.029942 1.753829 1.383192 1.485467 1.359929 2.021525 1.651036 1.383318 1.601436 1.881669 2.301488 1.128668 1.056838 1.085774 1.281615 1.148135 1.407948 1.141644 1.204176 1.114627 1.076242 1.182152 1.017644 1.118941 1.138347 1.083083 1.201614 1.063924 1.099720 1.049216 1.136152 0.958253 1.127743 1.246708 1.071817 1.197655 1.080977 1.145813 1.097955 1.115933 1.076356 1.276484 1.044189 1.143601 1.236894 1.323745 1.324082 1.331029 1.384970 1.231600 1.325907 1.634045 1.339791 1.118919 1.330104 1.461401 1.274406 1.380504 1.436216 1.781995 1.430093 1.489752 1.350787 1.526298 1.574745 1.759602 1.389832 1.240418 1.632973 1.724269 1.949174 2.136332 1.794215 1.835728 2.069262 2.239310 1.897479 2.303771 2.214883 1.810162 1.978085 2.066989 1.704813 1.709041 2.034291 1.832911 1.760314 2.294085 2.243600 2.270190 1.888560 1.930240 2.169671 1.892066 2.012084 2.071728 2.531685 2.140347 1.884560 2.127246 2.102914 1.876261 2.120737 2.496970 2.440330 2.136697 2.119989 2.068811 3.321701 2.321429 2.390816 2.282636 1.949413 2.541672 2.173025 2.329112 2.283652 2.353653 2.246042 2.567985 2.431543 2.556670 2.920473 3.032557 3.105787 3.010148 2.808334 2.824892 3.122371 3.106883 2.944755 3.079776 2.996634 2.923038 2.543807 2.914982 2.750457 3.037346 2.952721 2.916093 2.919773 2.664114 2.731419 2.729940 2.722872 2.577565 2.657488 2.764241 2.847050 2.791749 2.572141 2.713557 2.750649 2.763304 2.763035 2.769195 2.533557 2.730115 2.663226 2.751794 2.640135 2.750419 2.903561 2.681120 2.855191 2.840095 2.951203 5.215680 13.887316 13.841288 13.871184 29.757036 57.410907 57.419048 57.407661 57.414083 57.415361 57.406859 57.391819 57.398421 57.398025 57.397812 57.392372 57.394601 57.397036 57.383880 57.380477 57.385787 57.395558 57.396569 57.384516 105.843291 495.251399 1.206247684048D+03 PT12131.800S Sun Feb 4 18:20:55 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.198123 -0.170663 0.324607 -0.226184 -0.286883 -0.760165 -0.757371 -0.385920 -0.167624 0.441919 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0.87143 0.88964 0.89112 0.91968 0.94595 0.96142 0.97389 0.97868 0.98470 0.99664 1.00918 1.02065 1.03451 1.04114 1.05080 1.05721 1.06571 1.08604 1.09099 1.09741 1.10509 1.11740 1.12929 1.13348 1.14309 1.15123 1.15457 1.17029 1.18387 1.19110 1.19941 1.20448 1.21925 1.23153 1.28744 1.30343 1.32302 1.34299 1.36240 1.37046 1.39151 1.43240 1.46769 1.70740 5.14687 5.14932 5.27092 7.45568 22.31876 22.36235 22.45105 22.53194 22.54300 22.58328 22.60267 22.62762 22.63491 22.64241 22.64293 22.65420 22.65619 22.67047 22.67410 22.69613 22.72258 22.77053 22.81445 41.55612 191.70619 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|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|47 H 1S|2S 0.74109 1.22727 0.97878 1.00715 1.07908 0.87378 1.79593 1.79847 1.79987 0.21159 0.21106 0.21103 0.66237 0.69605 0.71242 0.56668 0.61428 0.67598 1.13252 0.85915 0.97196 0.87943 1.19767 1.11715 1.05813 0.40386 0.33110 0.27878 1.17436 0.81408 0.73758 0.43492 0.87909 0.82367 0.86709 0.07502 -0.04124 -0.07105 1.17427 0.81406 0.73426 0.58191 0.84417 0.87801 0.91883 0.04240 0.12210 0.15305 1.17425 0.81407 0.73140 0.56455 0.85682 0.88505 0.91341 0.04471 0.11760 0.15442 1.17422 0.81429 0.72390 0.71783 0.90406 0.87500 0.94092 0.18971 0.16476 0.24121 1.17424 0.81429 0.72609 0.70979 0.92173 0.92593 0.86614 0.22295 0.22256 0.15226 1.17440 0.81401 0.75204 0.49668 0.88030 0.80731 0.91864 0.06808 0.25310 0.10692 1.17470 0.81382 0.78297 0.55473 0.82823 0.80130 0.81535 0.12069 0.11417 0.10630 1.17447 0.81405 0.75548 0.38899 0.88727 0.76773 0.88450 -0.04168 0.15987 -0.15327 1.17423 0.81430 0.72520 0.72842 0.88688 0.91146 0.92225 0.17162 0.21358 0.24334 1.17421 0.81430 0.72367 0.73054 0.93216 0.91777 0.87768 0.24449 0.21558 0.16376 1.17433 0.81411 0.71323 0.89760 0.84830 0.95575 0.84294 0.13058 0.30775 0.19571 1.17440 0.81403 0.75656 0.35829 0.87573 0.91671 0.79257 -0.15566 -0.26352 0.15852 1.17438 0.81391 0.75080 0.58118 0.91465 0.91987 0.78151 0.17432 0.19300 0.25317 1.17439 0.81405 0.75157 0.55247 0.89936 0.93160 0.78134 0.08581 0.20102 0.23230 1.17441 0.81391 0.75494 0.40857 0.90177 0.89451 0.77919 -0.13714 -0.10101 0.16935 1.17440 0.81404 0.75258 0.53724 0.91078 0.91753 0.78328 0.19083 0.08135 0.25197 1.17441 0.81395 0.75513 0.41512 0.88056 0.91443 0.77874 -0.10479 -0.11855 0.16582 1.17419 0.81430 0.72265 0.73542 0.93411 0.87565 0.92053 0.25159 0.16233 0.22814 1.17420 0.81430 0.72280 0.73237 0.88602 0.92771 0.91591 0.17631 0.23617 0.22316 0.51393 0.22650 0.51271 0.23221 0.50900 0.27861 0.50902 0.27760 0.50723 0.23489 0.51330 0.27425 0.50812 0.26999 0.50925 0.26499 0.51675 0.28460 0.50726 0.27341 0.50737 0.27513 0.51182 0.26022 0.50709 0.27284 0.50686 0.27030 0.51359 0.24945 0.51051 0.21985 0.50189 0.19515 0.51374 0.22107 0.51630 0.25234 0.51726 0.25491 0.51175 0.25314 0.50813 0.26793 0.50820 0.26927 0.50804 0.26728 0.51187 0.26055 0.50796 0.26684 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.137123 -0.229762 0.306470 -0.263057 -0.256280 -0.745888 -0.735975 -0.271470 -0.112242 0.362594 -0.791281 -0.794141 -0.880295 0.572372 -0.556801 -0.423915 0.341504 -0.413992 0.325186 -0.818926 -0.808933 0.259572 0.255079 0.212395 0.213374 0.257881 0.212449 0.221895 0.225756 0.198641 0.219326 0.217497 0.227958 0.220067 0.222848 0.236953 0.269637 0.302954 0.265188 0.231360 0.227827 0.235116 0.223936 0.222537 0.224686 0.227575 0.225202 0.00000 3.51150777e-01 3.55821281e-01 4.17232595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8925 0.9044 1.0605 1.6551 -112.7307 -130.7135 -134.9506 -1.4588 -1.0215 2.7638 13.4009 -4.5819 -8.8190 -1.4588 -1.0215 2.7638 -26.5342 20.5751 2.6665 -34.8146 10.1177 4.8983 13.3835 10.2062 -6.4897 -0.2211 -11644.1111 -1621.9027 -1030.0040 -239.2948 -328.8660 -91.3972 -138.7692 -111.0787 -151.3042 -2298.5450 -2258.9961 -438.0284 -93.1081 -34.6094 -75.8135 0 -1211.6956648 9.65E-9 1.673E-5 9.9632407,-3.4065306,-6.5567101,-1.0845929,-0.7594285,2.0547926 C01 [X(C19H26O1S1)] 0.3511508 0.3558213 0.4172326 @ 0.000000995 -0.000029379 0.000014427 0.000004143 0.000008854 -0.000012178 0.000039692 -0.000008620 0.000001087 -0.000077946 0.000063758 -0.000045351 -0.000010267 -0.000004134 0.000050487 -0.000018833 -0.000015490 -0.000004213 0.000000399 0.000012682 -0.000006277 0.000048355 -0.000009663 0.000046873 -0.000023692 0.000033863 -0.000021950 0.000042526 -0.000030042 0.000001303 -0.000030584 -0.000023394 -0.000005305 -0.000022534 0.000019721 -0.000024211 0.000025892 -0.000018823 0.000015456 -0.000013557 0.000012764 -0.000003577 0.000009234 -0.000034367 -0.000006662 -0.000005041 0.000002509 0.000002718 0.000001350 0.000017027 0.000003994 0.000000268 0.000000036 -0.000004221 -0.000004366 -0.000014605 0.000003932 0.000003861 -0.000000808 -0.000003307 0.000008055 0.000011682 0.000003055 0.000012945 -0.000029637 0.000015159 0.000005885 -0.000000258 -0.000012020 0.000001236 -0.000005921 -0.000000377 0.000001857 0.000014158 0.000002457 0.000005497 0.000003153 -0.000006255 -0.000010108 -0.000011504 0.000010121 0.000003817 -0.000000538 0.000001774 -0.000003477 0.000006453 0.000000391 -0.000012981 -0.000003928 -0.000012316 0.000010485 0.000011041 -0.000002587 0.000008501 0.000015007 0.000008078 -0.000001666 0.000007889 0.000005911 0.000008642 -0.000003289 -0.000002174 0.000003550 0.000000420 0.000006499 0.000002261 -0.000019913 0.000004430 -0.000006069 0.000003646 -0.000004814 -0.000001755 0.000006633 -0.000001443 0.000005937 0.000011618 -0.000001021 0.000002752 -0.000004303 -0.000000200 -0.000000832 -0.000000065 0.000000097 0.000005364 0.000001900 -0.000001550 0.000000749 0.000002980 -0.000006510 -0.000008877 -0.000003139 -0.000004837 -0.000001685 0.000001127 -0.000008712 -0.000001432 -0.000001742 0.000001644 -0.000008547 0.000004639 0.000002175 276.2676999999998 AuxInfo=1/0/N:11,12,21,20,6,7,18,16,8,15,13,10,19,17,14,4,5,9,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,20.1/rA:47SO1CCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s19;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000239547 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H26OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2676999999998 0 1 AuxInfo=1/0/N:11,12,21,20,6,7,18,16,8,15,13,10,19,17,14,4,5,9,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,20.1/rA:47SO1CCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s19;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22050.inp" -scrdir="/scratch/" chk=000239547-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 000239547 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000154 0.000042 0.059274 0.025239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.610607e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.8022566161 270 620 270 82 82 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2676999999998 AuxInfo=1/0/N:11,12,21,20,6,7,18,16,8,15,13,10,19,17,14,4,5,9,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,20.1/rA:47SO1CCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s19;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754339 0.000000 4.158228 3.187544 0.000000 4.214016 3.044247 1.534759 0.000000 2.780715 2.440671 1.566946 1.576956 0.000000 4.722215 3.114137 1.527135 2.622907 2.673085 0.000000 5.017907 4.627501 1.528707 2.651156 2.614729 2.556732 0.000000 5.137423 4.385119 2.665960 1.484280 2.651960 3.927289 3.128904 0.000000 1.867820 1.259604 2.673015 2.627100 1.478736 3.119429 3.911811 3.841941 0.000000 6.066191 5.131941 3.916803 2.548758 3.822639 4.997839 4.444017 1.367568 4.780184 0.000000 7.210669 6.588292 5.143519 3.924994 5.064451 6.327724 5.329888 2.508728 6.121832 1.519773 0.000000 6.418891 5.009748 4.593503 3.120246 4.435576 5.341113 5.465426 2.558148 5.008669 1.518021 2.556869 0.000000 1.918845 2.966498 5.476484 5.470887 4.254910 5.612224 6.568631 6.554683 2.884911 7.316529 8.576538 7.315857 0.000000 2.873056 3.688335 6.013681 6.337994 5.053376 5.859972 7.013889 7.561251 3.731576 8.447400 9.757373 8.482238 1.508259 0.000000 3.618667 3.501639 5.736571 6.243916 5.112572 5.232992 6.785071 7.612731 3.841238 8.535813 9.935759 8.507766 2.539405 1.418903 0.000000 3.747020 5.069851 7.178077 7.573095 6.186383 7.082607 8.023065 8.730239 4.965748 9.650746 10.893319 9.763539 2.547312 1.415555 2.436101 0.000000 4.861333 4.775808 6.684831 7.387371 6.260420 5.997483 7.597319 8.790275 5.110403 9.773910 11.179655 9.775308 3.850873 2.476040 1.413804 2.841516 0.000000 4.946167 6.016730 7.955491 8.539135 7.160557 7.665476 8.720163 9.772811 5.996132 10.760434 12.037740 10.885382 3.840354 2.450483 2.802048 1.411952 2.449250 0.000000 5.429145 5.920860 7.760308 8.481138 7.215193 7.211160 8.547639 9.822656 6.080337 10.839460 12.191110 10.915336 4.370402 2.862228 2.453618 2.467167 1.430168 1.416141 0.000000 5.936657 5.260585 6.887214 7.708956 6.789137 5.899534 7.783655 9.171959 5.772698 10.150759 11.599619 10.093275 5.078223 3.860023 2.541677 4.360083 1.518690 3.849340 2.562221 0.000000 6.883978 7.293243 8.931911 9.775977 8.536516 8.258174 9.618479 11.141353 7.478121 12.197310 13.555928 12.288574 5.888607 4.380395 3.852579 3.854372 2.564399 2.547169 1.518246 2.982040 0.000000 4.463277 2.639422 2.208571 1.096328 2.221217 2.705788 3.550295 2.199059 2.696595 2.787156 4.294812 2.780295 5.366358 6.243018 6.046357 7.569467 7.213833 8.530297 8.399749 7.453101 9.701533 0.000000 2.742798 3.345880 2.256798 2.282470 1.095511 3.558245 2.707923 2.826037 2.178107 4.025062 5.021841 4.891592 4.520964 5.364383 5.638198 6.325031 6.764678 7.342025 7.555905 7.433489 8.878331 3.128460 0.000000 4.714223 3.503068 2.179933 3.520783 3.140001 1.106444 2.808802 4.808268 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4.881841 4.629749 4.052661 3.481222 2.642091 2.176255 4.074229 1.103369 10.526587 9.475608 8.364710 10.024236 8.868182 10.837462 11.196637 9.686508 12.086029 14.600814 15.072150 14.266564 13.908211 13.421507 12.191193 6.721192 6.973448 5.604823 4.726621 2.368083 5.157923 4.017393 4.006363 1.786447 0.000000 7.126230 7.470280 8.739789 9.728800 8.511853 8.005882 9.296453 11.095082 7.598048 12.216355 13.559544 12.392610 6.383553 4.900991 4.223453 4.509511 2.894329 3.284948 2.183692 2.956713 1.107451 9.717660 8.846922 7.123412 8.767053 7.801534 9.904238 10.037188 8.569477 11.297999 14.028229 14.304383 13.551841 13.153935 12.878889 11.506193 7.000161 6.872094 4.993121 5.405678 3.511135 4.018367 3.089229 2.502777 1.775329 1.786092 0.000000 C19H26OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2676999999998 AuxInfo=1/0/N:11,12,21,20,6,7,18,16,8,15,13,10,19,17,14,4,5,9,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,20.1/rA:47SO1CCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s19;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6050512 0.1061063 0.0994734 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= 16653 NPrTT= 82328 LenC2= 13637 LenP2D= 41250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.15D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 253 253 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1211.17156204369 -1210.99079892267 0.180763121019 -1211.41617581164 -0.425376888970 -1211.64742443210 -0.231248620461 -1211.68941356269 -0.041989130591 -1211.69416634392 -0.004752781223 -1211.69521124303 -0.001044899110 -1211.69538937661 -0.000178133581 -1211.69540330227 -0.000013925660 -1211.69540618384 -0.000002881570 -1211.69559747206 -0.000191288219 -1211.69559754654 -0.000000074486 -1211.69559772281 -0.000000176267 -1211.69559815535 -0.000000432540 -1211.69559819216 -0.000000036807 -1211.69559819355 -0.000000001394 -1211.69559819374 -0.000000000181 -1211.69559819372 0.000000000019 -1211.69559819369 0.000000000023 -1211.69559819 19 1.206248011375e+03 -6.257720386548e+03 2.128974520363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214366. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 5.35D+02 9.98D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.19D+02 1.73D+00. 141 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.38D-01 4.50D-02. 141 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 8.74D-05 7.81D-04. 73 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 7.04D-09 8.67D-06. 3 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 5.21D-13 8.09D-08. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 4.81D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 642 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.716 7.802 215.415 -18.778 10.343 175.746 508.760 9.585 398.482 -53.557 51.273 351.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4372.700S Sun Feb 4 18:39:28 2018 -88.08377 -18.76059 -10.00092 -9.93345 -9.92363 -9.92074 -9.91750 -9.91072 -9.90743 -9.90686 -9.90603 -9.89614 -9.89547 -9.89535 -9.89286 -9.89056 -9.88887 -9.88858 -9.88831 -9.88697 -9.88296 -7.68487 -5.70739 -5.70263 -5.69575 -0.95704 -0.80424 -0.77688 -0.73079 -0.72791 -0.69230 -0.68338 -0.66779 -0.64414 -0.62852 -0.62330 -0.62099 -0.61245 -0.58789 -0.55383 -0.53121 -0.50542 -0.49707 -0.47938 -0.44967 -0.43292 -0.43057 -0.42416 -0.41572 -0.39688 -0.39368 -0.38997 -0.38334 -0.38077 -0.37889 -0.37417 -0.36407 -0.35667 -0.35376 -0.34935 -0.34920 -0.34512 -0.34145 -0.33820 -0.33612 -0.33297 -0.32654 -0.32461 -0.32027 -0.31378 -0.30971 -0.29273 -0.28801 -0.28711 -0.28249 -0.27822 -0.24726 -0.21482 -0.21422 -0.20967 -0.19804 -0.19231 -0.06101 -0.04024 -0.02709 -0.00869 0.01266 0.03786 0.08178 0.08450 0.08669 0.09337 0.09894 0.10041 0.10474 0.10950 0.11337 0.11885 0.12577 0.12819 0.13001 0.13967 0.14157 0.14367 0.14578 0.14755 0.15055 0.15271 0.15982 0.16395 0.17064 0.17254 0.17623 0.17863 0.18003 0.19133 0.19284 0.19978 0.20386 0.20686 0.20993 0.21176 0.21858 0.22258 0.22522 0.23486 0.23749 0.24389 0.24529 0.24904 0.25578 0.26210 0.27242 0.27549 0.28465 0.28665 0.28776 0.28959 0.29609 0.31348 0.31561 0.32606 0.32939 0.33478 0.33704 0.34299 0.36016 0.36083 0.36458 0.36988 0.37387 0.37567 0.38191 0.38618 0.39066 0.39453 0.39842 0.40213 0.41167 0.41785 0.42031 0.42093 0.42845 0.43178 0.44277 0.44514 0.45536 0.45710 0.47146 0.47867 0.48740 0.49728 0.50076 0.50764 0.51798 0.52437 0.53141 0.53848 0.54057 0.55301 0.57495 0.58378 0.59594 0.62332 0.63108 0.63964 0.64918 0.65571 0.66251 0.67546 0.69948 0.70925 0.72578 0.75563 0.76873 0.78934 0.79069 0.82681 0.83105 0.86250 0.86463 0.87143 0.88965 0.89115 0.91969 0.94596 0.96143 0.97389 0.97868 0.98469 0.99664 1.00919 1.02065 1.03451 1.04113 1.05079 1.05721 1.06571 1.08604 1.09099 1.09741 1.10509 1.11741 1.12930 1.13348 1.14309 1.15124 1.15457 1.17029 1.18388 1.19111 1.19942 1.20449 1.21927 1.23154 1.28744 1.30346 1.32303 1.34297 1.36239 1.37047 1.39150 1.43240 1.46767 1.70743 5.14690 5.14932 5.27094 7.45569 22.31876 22.36235 22.45105 22.53194 22.54300 22.58328 22.60267 22.62763 22.63491 22.64241 22.64293 22.65420 22.65619 22.67047 22.67410 22.69613 22.72259 22.77053 22.81445 41.55613 191.70620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.137092 -0.229769 0.306630 -0.263075 -0.256313 -0.745859 -0.736026 -0.271502 -0.112227 0.362633 -0.791262 -0.794126 -0.880154 0.572344 -0.556896 -0.423843 0.341552 -0.413953 0.325174 -0.819008 -0.808893 0.259579 0.255045 0.212400 0.213376 0.257840 0.212426 0.221888 0.225754 0.198637 0.219308 0.217492 0.227946 0.220062 0.222831 0.236965 0.269597 0.302923 0.265221 0.231347 0.227807 0.235120 0.223958 0.222539 0.224671 0.227570 0.225183 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 S O C C C C C C C C C C C C C C C C C C C 0.137092 -0.229769 0.306630 -0.003496 -0.001268 -0.062243 -0.075959 -0.072865 -0.112227 0.362633 -0.126516 -0.114268 -0.307634 0.572344 -0.291676 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