Gaussian 09 GINC-KIMIK2070 CBGUSER 000228710 EM64L-G09RevD.01 6-Jan-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 252.18009999999987 0 1 AuxInfo=1/0/N:20,11,7,16,19,6,14,15,17,9,13,12,4,10,5,8,18,3,1,2/CRV:7.3,8.3,10.3,11.3,15.3,16.3,17.3,18.1/rA:46OOO1CC3CCC3C3CCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s2;s6;s1s10;s8;s9;s13s14;s10;;s2s3s17;s17;s19;s4;s6;s6;s7;s7;s7;s10;s9;s12;s12;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18912.inp" -scrdir="/scratch/" chk=000228710.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228710 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 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 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 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 17 19 19 19 20 20 20 8 12 10 18 18 5 6 7 21 8 9 11 22 23 24 25 26 13 14 28 12 16 27 31 32 33 29 30 15 34 15 35 36 37 38 39 18 19 40 41 20 42 43 44 45 46 1.3873 1.4435 1.4759 1.3797 1.2074 1.5134 1.5446 1.5349 1.1236 1.4182 1.3959 1.5261 1.1065 1.1075 1.0963 1.0948 1.0949 1.3967 1.4024 1.0901 1.5381 1.513 1.1153 1.0975 1.0959 1.0949 1.1088 1.1066 1.3993 1.0901 1.3944 1.0868 1.0887 1.1002 1.0991 1.0977 1.5013 1.534 1.1112 1.1127 1.5243 1.1087 1.111 1.0972 1.0964 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 5 5 5 6 6 7 4 4 8 4 4 4 11 11 22 4 4 4 24 24 25 1 1 5 5 5 14 2 2 2 12 12 16 6 6 6 31 31 32 1 1 1 10 10 29 8 8 15 9 9 15 13 13 14 10 10 10 37 37 38 18 18 18 19 19 40 2 2 3 17 17 17 20 20 42 19 19 19 44 44 45 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 18 6 7 21 7 21 21 8 9 9 11 22 23 22 23 23 24 25 26 25 26 26 5 13 13 14 28 28 12 16 27 16 27 27 31 32 33 32 33 33 10 29 30 29 30 30 15 34 34 15 35 35 14 36 36 37 38 39 38 39 39 19 40 41 40 41 41 3 17 17 20 42 43 42 43 43 44 45 46 45 46 46 119.3396 118.4635 111.5676 110.142 108.5571 110.6995 107.8069 107.9448 120.6588 121.9679 117.3729 112.08 110.1686 109.0906 109.852 109.6881 105.7621 110.8651 111.2848 112.0186 107.5457 107.2621 107.6491 113.2092 124.5779 122.2117 121.2301 119.3856 119.3842 102.4863 108.7364 106.8835 115.2593 110.9949 111.7239 111.2505 111.6293 111.3139 107.098 107.6311 107.7034 113.2873 100.2575 110.5471 111.1202 111.3746 109.7275 118.7152 121.0744 120.202 120.0843 119.6844 120.2313 120.384 119.4614 120.1545 111.4557 111.1778 111.4468 106.5134 107.6321 108.4018 111.1186 110.543 108.5095 110.8618 110.5292 105.0897 121.5362 108.3535 130.1103 111.4129 109.806 109.5611 110.088 110.2307 105.5777 110.9297 111.8675 111.9172 107.1491 107.2411 107.48 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 18 18 18 10 10 6 6 7 7 21 21 5 5 5 7 7 7 21 21 21 5 5 5 6 6 6 21 21 21 4 4 9 9 4 4 8 8 4 4 4 22 22 22 23 23 23 1 1 5 5 5 5 28 28 2 2 2 16 16 16 27 27 27 2 2 2 12 12 12 27 27 27 8 8 34 34 9 9 35 35 19 19 40 40 41 41 18 18 18 40 40 40 41 41 41 17 17 17 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 8 8 12 12 12 10 10 10 18 18 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 5 13 10 29 30 12 16 27 3 17 8 9 8 9 8 9 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 1 13 1 13 14 28 14 28 31 32 33 31 32 33 31 32 33 15 34 15 34 15 35 15 35 1 29 30 1 29 30 1 29 30 37 38 39 37 38 39 37 38 39 14 36 14 36 13 36 13 36 2 3 2 3 2 3 20 42 43 20 42 43 20 42 43 44 45 46 44 45 46 44 45 46 -172.8797 7.5066 -82.6601 158.88 43.148 156.4414 -81.1047 39.6524 -3.5638 176.4036 121.4057 -58.8325 -115.2401 64.5217 2.7487 -177.4895 -64.2461 58.3971 174.0777 172.7169 -64.6399 51.0407 54.8575 177.5007 -66.8187 54.5676 174.2199 -65.2142 178.4268 -61.9209 58.645 -63.7981 55.8542 176.4201 -0.1284 179.4956 -179.9009 -0.2769 -179.886 0.2522 -0.1168 -179.9786 60.1218 -59.4526 -179.8402 -62.7008 177.7247 57.3372 -178.5451 61.8805 -58.5071 -179.9393 1.1095 0.4804 -178.4708 0.2977 -179.7806 -179.8406 0.0812 112.0837 -135.9489 -13.2814 -5.8379 106.1296 -131.2029 -134.113 -22.1456 100.5219 -43.6891 -162.3607 76.58 70.6718 -47.9998 -169.0591 -161.4167 79.9117 -41.1476 -0.2908 179.8522 178.6699 -1.1871 -0.0883 179.7678 179.9904 -0.1535 150.4624 -29.5739 26.9292 -153.1071 -87.819 92.1447 175.5641 -62.2035 53.3198 -61.0851 61.1474 176.6706 55.0313 177.2637 -67.2131 179.3949 -61.0238 59.6636 57.3254 176.9067 -62.406 -58.7478 60.8336 -178.4791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 276 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= 14878 NPrTT= 74418 LenC2= 12781 LenP2D= 39763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.37D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00204 0.00244 0.00286 0.00321 0.00363 0.00418 0.00429 0.00458 0.00654 0.00749 0.01567 0.01937 0.01972 0.02062 0.02083 0.02109 0.02123 0.02132 0.02188 0.02368 0.03140 0.03585 0.03603 0.03776 0.03936 0.04205 0.04604 0.04772 0.04813 0.04853 0.04942 0.05226 0.05446 0.05475 0.05520 0.05523 0.05550 0.05562 0.05675 0.05800 0.05862 0.05939 0.06864 0.07842 0.08237 0.08431 0.09624 0.11821 0.12107 0.12391 0.13134 0.13707 0.14755 0.15052 0.15625 0.15832 0.15909 0.15969 0.15983 0.15996 0.16002 0.16007 0.16014 0.16016 0.16029 0.16030 0.16095 0.16169 0.16481 0.16988 0.18560 0.19764 0.21244 0.21950 0.22037 0.22219 0.22487 0.23248 0.23966 0.24476 0.24584 0.25231 0.26002 0.27620 0.28300 0.28598 0.29102 0.29262 0.30017 0.30266 0.30848 0.31286 0.31647 0.32124 0.32327 0.32420 0.32447 0.32534 0.32620 0.32746 0.32821 0.33035 0.33058 0.33541 0.33717 0.33827 0.33969 0.33997 0.34027 0.34077 0.34100 0.34128 0.34205 0.34263 0.34281 0.34621 0.34807 0.34916 0.35116 0.35853 0.37622 0.41527 0.41694 0.43624 0.45774 0.46020 0.46076 0.49467 0.49666 0.61028 0.88230 RFO step: Lambda=-9.82028749D-08. 1 2 3 0.00199844 0.00000186 0.00000000 0.00000093 0.00000003 0.00000003 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 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 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 2.67714 2.77650 2.84314 2.65287 2.36666 2.89361 2.94034 2.93613 2.08910 2.69436 2.67612 2.91705 2.09582 2.09524 2.08789 2.09076 2.09110 2.67506 2.67003 2.07275 2.89949 2.89680 2.09508 2.08820 2.09102 2.08942 2.09021 2.09026 2.66846 2.06629 2.66894 2.06994 2.07111 2.08211 2.08872 2.08313 2.87026 2.91806 2.08853 2.09740 2.91500 2.09188 2.08868 2.08797 2.09100 2.09081 2.09795 2.03674 1.96839 1.92474 1.87451 1.93320 1.87835 1.88102 2.11939 2.11632 2.04713 1.98291 1.91522 1.88374 1.91371 1.91208 1.85137 1.93848 1.93132 1.93791 1.88872 1.88093 1.88445 2.01740 2.14499 2.12060 2.13001 2.07122 2.08191 1.87322 1.91240 1.86389 1.99249 1.89243 1.92445 1.93600 1.93538 1.94228 1.88029 1.88481 1.88271 1.98838 1.82397 1.93824 1.87792 1.93084 1.89862 2.08750 2.09525 2.09922 2.08435 2.09755 2.10127 2.09663 2.08592 2.10053 1.92583 1.91984 1.92460 1.88523 1.91750 1.89009 1.97365 1.90304 1.87035 1.94884 1.91399 1.84815 2.14607 1.92990 2.20714 1.95296 1.90776 1.90145 1.91870 1.92677 1.85341 1.93729 1.94027 1.94447 1.87964 1.88003 1.87929 -2.72880 0.43381 -1.83718 2.40125 0.35700 2.68461 -1.42615 0.65815 -0.06360 3.06587 2.24624 -0.92459 -1.86558 1.24677 0.17968 -2.99116 -1.07156 1.07761 3.08767 3.04492 -1.08910 0.92096 0.99276 -3.14125 -1.13119 0.98859 3.08671 -1.10410 -3.10315 -1.00503 1.08734 -1.05263 1.04549 3.13786 -0.01074 3.11015 -3.12421 -0.00332 -3.12468 0.02640 -0.01116 3.13992 1.05846 -1.03010 -3.12588 -1.09153 3.10309 1.00731 -3.11662 1.07800 -1.01777 3.13454 0.04571 0.01519 -3.07365 0.01356 -3.13508 -3.13758 -0.00304 1.40876 -2.86114 -0.78932 -0.71425 1.29904 -2.91233 -2.86690 -0.85362 1.21820 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-0.00037 -0.00032 -0.00023 -0.00038 0.00064 0.00066 0.00064 0.00074 0.00076 0.00074 0.00067 0.00069 0.00067 0.00009 -0.00005 0.00013 -0.00001 -0.00013 0.00001 -0.00003 0.00011 0.00260 0.00219 0.00268 0.00227 0.00279 0.00238 -0.00004 0.00012 -0.00004 -0.00009 0.00006 -0.00009 -0.00008 0.00008 -0.00008 0.00012 0.00007 0.00005 0.00002 -0.00002 -0.00005 0.00017 0.00013 0.00010 0.00004 0.00007 0.00002 -0.00006 -0.00002 -0.00003 -0.00002 -0.00005 0.00007 0.00000 0.00004 -0.00013 -0.00004 0.00010 -0.00005 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00009 0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00017 -0.00003 -0.00013 0.00016 0.00000 0.00014 -0.00025 0.00007 0.00003 -0.00005 0.00003 -0.00012 0.00012 0.00020 0.00001 -0.00015 -0.00005 0.00000 -0.00023 0.00009 0.00027 -0.00008 -0.00004 0.00000 0.00007 -0.00007 -0.00002 0.00011 -0.00010 0.00008 -0.00007 -0.00006 0.00010 -0.00010 0.00004 0.00025 0.00001 -0.00009 -0.00007 -0.00003 -0.00008 0.00007 0.00001 0.00004 -0.00008 0.00007 -0.00014 0.00006 0.00001 -0.00007 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00006 0.00001 0.00005 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00007 -0.00003 0.00019 -0.00010 0.00001 0.00005 -0.00006 0.00005 0.00001 0.00003 0.00008 -0.00006 -0.00012 0.00002 -0.00005 0.00009 -0.00002 -0.00002 -0.00004 0.00108 0.00106 -0.00022 -0.00017 -0.00003 0.00014 0.00027 0.00024 -0.00021 -0.00069 -0.00145 -0.00113 -0.00123 -0.00091 -0.00106 -0.00074 -0.00070 -0.00068 -0.00057 -0.00093 -0.00091 -0.00080 -0.00094 -0.00092 -0.00081 0.00055 0.00074 0.00059 0.00061 0.00079 0.00065 0.00042 0.00061 0.00047 0.00016 0.00018 -0.00015 -0.00013 -0.00024 -0.00035 0.00007 -0.00004 0.00005 -0.00003 0.00012 -0.00003 -0.00011 0.00005 0.00011 0.00003 0.00019 0.00006 0.00011 0.00004 0.00009 0.00007 -0.00001 0.00019 0.00011 -0.00052 -0.00053 -0.00070 -0.00055 -0.00055 -0.00073 -0.00060 -0.00060 -0.00077 0.00089 0.00097 0.00090 0.00101 0.00108 0.00101 0.00098 0.00105 0.00098 0.00011 -0.00005 0.00006 -0.00010 -0.00017 0.00000 -0.00009 0.00008 0.00274 0.00224 0.00278 0.00228 0.00293 0.00242 -0.00016 -0.00003 -0.00015 -0.00019 -0.00005 -0.00017 -0.00021 -0.00007 -0.00019 -0.00002 -0.00005 -0.00007 -0.00011 -0.00015 -0.00017 0.00002 -0.00002 -0.00004 2.67718 2.77657 2.84316 2.65281 2.36663 2.89358 2.94032 2.93608 2.08917 2.69435 2.67617 2.91693 2.09578 2.09534 2.08784 2.09077 2.09110 2.67506 2.66999 2.07274 2.89947 2.89681 2.09509 2.08821 2.09103 2.08942 2.09025 2.09023 2.66841 2.06628 2.66891 2.06992 2.07110 2.08213 2.08871 2.08311 2.87025 2.91797 2.08856 2.09741 2.91501 2.09185 2.08871 2.08796 2.09099 2.09081 2.09812 2.03670 1.96826 1.92490 1.87451 1.93335 1.87810 1.88109 2.11942 2.11627 2.04716 1.98279 1.91534 1.88394 1.91372 1.91193 1.85131 1.93848 1.93108 1.93801 1.88900 1.88085 1.88441 2.01740 2.14507 2.12053 2.12999 2.07134 2.08182 1.87330 1.91232 1.86384 1.99259 1.89233 1.92449 1.93625 1.93540 1.94219 1.88022 1.88479 1.88262 1.98846 1.82397 1.93828 1.87784 1.93092 1.89848 2.08756 2.09526 2.09915 2.08436 2.09754 2.10127 2.09662 2.08590 2.10056 1.92576 1.91984 1.92464 1.88520 1.91751 1.89012 1.97365 1.90304 1.87028 1.94881 1.91418 1.84805 2.14607 1.92995 2.20708 1.95300 1.90777 1.90149 1.91878 1.92672 1.85329 1.93731 1.94022 1.94457 1.87962 1.88002 1.87925 -2.72772 0.43488 -1.83740 2.40108 0.35697 2.68475 -1.42589 0.65839 -0.06381 3.06518 2.24479 -0.92572 -1.86682 1.24586 0.17861 -2.99190 -1.07225 1.07693 3.08710 3.04399 -1.09001 0.92016 0.99183 3.14101 -1.13200 0.98914 3.08744 -1.10351 -3.10255 -1.00424 1.08799 -1.05221 1.04610 3.13833 -0.01058 3.11033 -3.12435 -0.00344 -3.12492 0.02605 -0.01109 3.13988 1.05851 -1.03014 -3.12575 -1.09156 3.10298 1.00736 -3.11650 1.07803 -1.01758 3.13460 0.04582 0.01522 -3.07356 0.01363 -3.13509 -3.13739 -0.00293 1.40824 -2.86166 -0.79001 -0.71480 1.29848 -2.91306 -2.86750 -0.85422 1.21743 -1.05126 -3.12943 1.07021 1.05013 -1.02804 -3.11158 -3.09785 1.10717 -0.97638 -0.01266 -3.13849 3.07600 -0.04983 -0.00141 3.12429 -3.13586 -0.01016 2.73641 -0.41833 0.55736 -2.59739 -1.43543 1.69302 3.05494 -1.09856 0.91956 -1.07424 1.05545 3.07357 0.96866 3.09835 -1.16672 3.13340 -1.05799 1.03820 1.01003 3.10182 -1.08517 -1.02888 1.06291 -3.12408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000013 0.007450 0.001999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.545758e-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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 17 19 19 19 20 20 20 8 12 10 18 18 5 6 7 21 8 9 11 22 23 24 25 26 13 14 28 12 16 27 31 32 33 29 30 15 34 15 35 36 37 38 39 18 19 40 41 20 42 43 44 45 46 1.4167 1.4693 1.5045 1.4038 1.2524 1.5312 1.556 1.5537 1.1055 1.4258 1.4161 1.5436 1.1091 1.1088 1.1049 1.1064 1.1066 1.4156 1.4129 1.0969 1.5343 1.5329 1.1087 1.105 1.1065 1.1057 1.1061 1.1061 1.4121 1.0934 1.4123 1.0954 1.096 1.1018 1.1053 1.1023 1.5189 1.5442 1.1052 1.1099 1.5426 1.107 1.1053 1.1049 1.1065 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 5 5 5 6 6 7 4 4 8 4 4 4 11 11 22 4 4 4 24 24 25 1 1 5 5 5 14 2 2 2 12 12 16 6 6 6 31 31 32 1 1 1 10 10 29 8 8 15 9 9 15 13 13 14 10 10 10 37 37 38 18 18 18 19 19 40 2 2 3 17 17 17 20 20 42 19 19 19 44 44 45 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 18 6 7 21 7 21 21 8 9 9 11 22 23 22 23 23 24 25 26 25 26 26 5 13 13 14 28 28 12 16 27 16 27 27 31 32 33 32 33 33 10 29 30 29 30 30 15 34 34 15 35 35 14 36 36 37 38 39 38 39 39 19 40 41 40 41 41 3 17 17 20 42 43 42 43 43 44 45 46 45 46 46 120.2039 116.6964 112.7805 110.2794 107.4015 110.7644 107.6216 107.7745 121.4319 121.256 117.2919 113.6123 109.7339 107.9306 109.6474 109.554 106.0755 111.0669 110.6562 111.0342 108.2159 107.7694 107.9712 115.5885 122.8991 121.5012 122.0405 118.6724 119.2849 107.3275 109.5722 106.7933 114.1615 108.4284 110.2628 110.9243 110.8892 111.2844 107.7326 107.9919 107.8713 113.926 104.5057 111.0527 107.5968 110.6291 108.7827 119.605 120.0488 120.2766 119.4246 120.1805 120.3937 120.128 119.5144 120.3513 110.3417 109.9985 110.2712 108.016 109.8648 108.2943 113.0817 109.0362 107.163 111.6604 109.6638 105.8909 122.9606 110.5752 126.4601 111.8961 109.3067 108.9453 109.9335 110.3958 106.1927 110.9985 111.1692 111.4102 107.6952 107.7179 107.6755 -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 = 0.0001|-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 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 12 12 8 8 8 18 18 18 10 10 6 6 7 7 21 21 5 5 5 7 7 7 21 21 21 5 5 5 6 6 6 21 21 21 4 4 9 9 4 4 8 8 4 4 4 22 22 22 23 23 23 1 1 5 5 5 5 28 28 2 2 2 16 16 16 27 27 27 2 2 2 12 12 12 27 27 27 8 8 34 34 9 9 35 35 19 19 40 40 41 41 18 18 18 40 40 40 41 41 41 17 17 17 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 8 8 12 12 12 10 10 10 18 18 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 13 10 29 30 12 16 27 3 17 8 9 8 9 8 9 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 1 13 1 13 14 28 14 28 31 32 33 31 32 33 31 32 33 15 34 15 34 15 35 15 35 1 29 30 1 29 30 1 29 30 37 38 39 37 38 39 37 38 39 14 36 14 36 13 36 13 36 2 3 2 3 2 3 20 42 43 20 42 43 20 42 43 44 45 46 44 45 46 44 45 -156.3489 24.8557 -105.2624 137.5814 20.4549 153.8168 -81.7125 37.7094 -3.644 175.6616 128.7002 -52.9752 -106.89 71.4345 10.2947 -171.3807 -61.3956 61.7427 176.9107 174.461 -62.4007 52.7674 56.8812 180.0195 -64.8124 56.6418 176.8553 -63.2605 -177.7977 -57.5842 62.3 -60.3115 59.9019 179.7862 -0.6154 178.1983 -179.0038 -0.1901 -179.0309 1.5127 -0.6395 179.9041 60.6455 -59.0205 -179.0995 -62.5402 177.7938 57.7149 -178.569 61.765 -58.3139 179.5959 2.6187 0.8702 -176.107 0.7768 -179.6271 -179.77 -0.174 80.7161 -163.9311 -45.2245 -40.9236 74.4292 -166.8643 -164.2615 -48.9087 69.7978 -60.2839 -179.3583 61.2673 60.1102 -58.9642 -178.3386 -177.5498 63.3758 -55.9986 -0.7316 -179.8194 176.2386 -2.8492 -0.0714 179.0087 -179.6665 -0.5865 156.6279 -24.0966 31.7748 -148.9497 -82.4117 96.8639 175.0444 -62.9412 52.6955 -61.5383 60.4761 176.1128 55.5119 177.5263 -66.837 179.5314 -60.6156 59.4887 57.8768 177.7299 -62.1658 -58.9517 60.9013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:20,11,7,16,19,6,14,15,17,9,13,12,4,10,5,8,18,3,1,2/CRV:7.3,8.3,10.3,11.3,15.3,16.3,17.3,18.1/rA:46OOO1CC3CCC3C3CCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s2;s6;s1s10;s8;s9;s13s14;s10;;s2s3s17;s17;s19;s4;s6;s6;s7;s7;s7;s10;s9;s12;s12;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.341486 0.000000 5.184124 2.259182 0.000000 2.736792 5.904261 7.697053 0.000000 2.342333 4.999011 6.962378 1.513425 0.000000 3.870859 7.098481 9.014610 1.544606 2.528813 0.000000 3.772197 6.653362 8.194410 1.534941 2.499270 2.533358 0.000000 1.387254 3.614278 5.659594 2.547704 1.418224 3.639075 3.565179 0.000000 3.621885 5.765578 7.761391 2.544774 1.395874 3.107870 3.121675 2.404214 0.000000 2.490934 1.475916 2.728798 5.075451 4.505475 6.341471 5.745212 3.237547 5.540705 0.000000 3.849392 6.939268 8.966518 2.546927 3.066685 1.526071 3.894825 3.747541 3.712942 6.297111 0.000000 1.443488 2.350653 4.119346 4.168066 3.684864 5.206924 5.172227 2.443461 4.840750 1.538063 4.929681 0.000000 2.464648 3.129507 5.270103 3.844378 2.464525 4.816532 4.742810 1.396698 2.805131 3.357864 4.792526 2.893526 0.000000 4.158858 5.482555 7.493640 3.836294 2.438275 4.418742 4.414147 2.775722 1.402420 5.621424 4.756281 5.089682 2.424066 0.000000 3.711160 4.288066 6.324179 4.338409 2.825141 5.121957 5.078970 2.405593 2.423117 4.682010 5.212245 4.289055 1.399316 1.394364 0.000000 2.758101 2.429427 3.225661 4.743109 4.232537 6.199331 5.020175 3.242776 5.175965 1.513009 6.516321 2.576987 3.486483 5.341273 4.607517 0.000000 5.587233 2.337015 2.459103 8.008934 6.895684 9.167220 8.700759 5.557225 7.348425 3.733136 8.961345 4.628911 4.621359 6.675532 5.322705 4.365670 0.000000 4.666832 1.379674 1.207405 7.196872 6.289203 8.443692 7.824573 4.935126 6.979753 2.454141 8.317409 3.625815 4.337955 6.580412 5.331467 3.138197 1.501254 0.000000 6.955514 3.635293 2.936209 9.469216 8.399637 10.618263 10.165569 7.039504 8.877329 4.904640 10.343474 5.856048 6.132265 8.184672 6.819293 5.606800 1.534037 2.503309 0.000000 8.041901 4.826522 4.412199 10.435456 9.236274 11.517092 11.156059 7.926289 9.525786 6.209975 11.204081 7.032820 6.838922 8.647792 7.275441 6.854373 2.526722 3.855191 1.524343 0.000000 2.187814 5.485669 7.160812 1.123644 2.153006 2.170232 2.163655 2.599399 3.445261 4.469572 2.731944 3.506355 3.995536 4.590841 4.804491 4.286789 7.724544 6.767273 9.114419 10.193635 0.000000 4.608222 7.661847 9.638274 2.188315 2.773116 1.106508 2.820864 4.068981 2.817874 7.042703 2.167978 5.971377 5.056705 4.101015 5.056252 6.808056 9.594026 8.993712 11.082687 11.877333 3.097618 0.000000 4.557812 7.873050 9.667448 2.175138 3.474706 1.107463 2.695672 4.547635 4.099093 6.968283 2.166595 5.866326 5.806483 5.455231 6.175684 6.766631 10.027009 9.197793 11.455735 12.425741 2.534324 1.765385 0.000000 3.611150 6.110769 7.460798 2.180956 2.714072 3.493418 1.096289 3.459825 3.382611 5.186669 4.715129 4.898735 4.529436 4.469086 4.945303 4.244866 8.100118 7.174840 9.539521 10.563220 2.526908 3.811012 3.726667 0.000000 4.399142 7.390649 8.813587 2.185105 3.458816 2.807654 1.094808 4.449892 4.155502 6.336902 4.180542 5.741800 5.711434 5.482789 6.136746 5.629658 9.526071 8.546694 10.952910 12.016094 2.480124 3.224051 2.516044 1.767515 0.000000 4.573810 7.311402 8.914819 2.194295 2.814932 2.792623 1.094882 4.074535 2.920381 6.550183 4.249930 5.994723 5.073778 4.193132 5.110548 5.770043 9.220033 8.469968 10.719609 11.607703 3.096830 2.633823 3.009056 1.764365 1.767547 0.000000 3.325043 2.092450 2.425938 5.892189 5.494520 7.122366 6.527995 4.268621 6.600350 1.115296 7.018034 2.199711 4.448807 6.729848 5.783151 2.186836 4.009679 2.579837 4.893649 6.324898 5.144188 7.909792 7.649387 5.954683 6.992780 7.409841 0.000000 4.492085 6.828724 8.783210 2.752408 2.151788 2.955085 3.019445 3.398848 1.090133 6.524149 3.815604 5.797713 3.895180 2.157649 3.405879 6.065083 8.420743 8.037574 9.951848 10.583212 3.825148 2.323501 3.820285 3.497927 3.957266 2.478267 7.559367 0.000000 1.970551 3.222010 4.633622 4.400549 4.270333 5.301048 5.425564 3.240363 5.545815 2.196366 4.920159 1.108784 3.914672 5.973163 5.289554 3.225135 5.452962 4.345472 6.533532 7.784122 3.521120 6.203367 5.797321 5.239667 5.803838 6.352684 2.370941 6.412125 0.000000 2.104641 2.314682 4.329325 4.673930 3.962916 5.523096 5.838012 2.648749 4.937857 2.197924 5.008642 1.106604 2.696478 4.968359 4.020196 3.388890 4.291903 3.596372 5.499644 6.535707 4.156451 6.199057 6.297776 5.662741 6.487976 6.555251 2.831637 5.944873 1.811714 0.000000 3.588731 6.370566 8.507766 2.812258 2.744745 2.178909 4.261465 3.233746 3.232130 5.942812 1.097545 4.569592 4.042522 4.028689 4.375818 6.259566 8.241924 7.745679 9.627313 10.391108 3.086366 2.537972 3.089057 4.947176 4.779749 4.542902 6.745095 3.531056 4.747912 4.446484 0.000000 3.539505 6.637316 8.555458 2.812045 3.462493 2.182376 4.187582 3.831681 4.400896 5.869662 1.095889 4.446827 4.960084 5.407898 5.641192 6.229459 8.755267 7.995907 10.067581 11.025958 2.534398 3.091340 2.535376 4.892424 4.340498 4.775757 6.452984 4.658484 4.219045 4.597109 1.764323 0.000000 4.929156 7.961495 10.011849 3.504586 4.055004 2.177668 4.702142 4.794979 4.490369 7.354987 1.094860 5.950384 5.755142 5.493184 6.049649 7.610055 9.933451 9.340336 11.298095 12.111377 3.744892 2.503344 2.508636 5.618934 4.870694 4.921686 8.050380 4.413084 5.882506 5.954239 1.769536 1.769015 0.000000 2.754626 2.211406 4.393297 4.717524 3.453171 5.724061 5.624828 2.170421 3.895040 2.815386 5.558825 2.603592 1.090078 3.411501 2.163567 3.257465 3.586375 3.372694 5.077220 5.820498 4.669970 6.060053 6.677469 5.309671 6.540245 6.051215 3.840459 4.985057 3.688403 2.216961 4.796009 5.568112 6.523791 0.000000 5.245055 6.399230 8.358096 4.701747 3.415953 5.112443 5.128684 3.862489 2.158108 6.640286 5.489408 6.157798 3.409490 1.086780 2.156686 6.309141 7.360969 7.414448 8.837211 9.152019 5.554542 4.590237 6.120077 5.223409 6.183391 4.704197 7.753560 2.475513 7.052549 5.984527 4.759610 6.253179 6.093326 4.309677 0.000000 4.609154 4.486895 6.405049 5.427146 3.913880 6.175722 6.130505 3.392918 3.411125 5.180246 6.187169 4.953875 2.154547 2.157499 1.088744 5.175508 5.021656 5.331881 6.444798 6.689905 5.870412 6.058569 7.241744 5.941083 7.198341 6.113457 6.244629 4.304825 6.002321 4.541857 5.281329 6.613807 6.973685 2.483248 2.488463 0.000000 2.804405 2.577239 3.727819 4.475994 3.700110 5.937754 4.709616 2.780088 4.415379 2.171976 6.339243 2.941860 2.795504 4.431270 3.716288 1.100221 4.286853 3.361422 5.672462 6.745697 4.279973 6.387432 6.615467 3.929669 5.485687 5.290493 3.090958 5.320868 3.810496 3.547065 5.979271 6.236439 7.424643 2.723249 5.340575 4.257855 0.000000 2.569375 3.379083 4.170594 4.138140 3.968190 5.615097 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1.788404 1.788242 0.000000 2.743802 2.363309 4.582858 4.756755 3.464592 5.853218 5.581398 2.179357 3.907393 3.103774 5.801159 2.692350 1.093435 3.439027 2.178648 4.149442 3.702642 3.495323 5.041878 5.812694 4.711020 6.209026 6.768618 5.220757 6.535746 5.960518 3.851844 5.004083 3.748296 2.224704 5.101166 5.785200 6.814317 0.000000 5.330668 6.525772 8.793981 4.748615 3.461422 5.129131 5.238343 3.915710 2.179967 7.086238 5.435866 6.245360 3.442297 1.095365 2.181727 7.661860 7.381509 7.619244 8.667670 8.855836 5.578549 4.632641 6.160186 5.415190 6.278386 4.776628 8.001509 2.500133 7.046988 5.911642 4.657164 6.193235 6.049810 4.347660 0.000000 4.654470 4.692241 6.776074 5.485140 3.954200 6.269790 6.176655 3.435374 3.437088 5.586018 6.297429 5.035221 2.172562 2.181790 1.095987 6.467138 5.183448 5.573621 6.335340 6.550231 5.914356 6.185417 7.327005 6.012089 7.259716 6.106095 6.350021 4.340588 6.009244 4.471191 5.399456 6.693794 7.123304 2.503761 2.520349 0.000000 2.620691 2.735143 4.003264 4.573960 4.388828 6.053748 4.669987 3.522402 5.532742 2.176708 6.544407 2.838542 4.119620 5.950958 5.340036 1.101806 4.608707 3.614259 5.987687 7.082992 3.996506 6.747195 6.422043 3.839273 5.160866 5.502975 3.096044 6.343799 3.350800 3.774885 6.503932 6.173567 7.632024 3.952676 6.974858 6.025337 0.000000 3.147253 3.444542 4.072491 5.244420 5.337951 6.514858 5.573551 4.452927 6.652739 2.174959 6.750179 2.825870 5.186928 7.182699 6.543536 1.105301 5.499928 4.156792 6.669037 7.984054 4.358799 7.404150 6.729789 4.943737 5.821479 6.567755 2.541424 7.440579 2.740937 3.874237 6.837637 6.105802 7.775845 4.919913 8.259734 7.249282 1.785769 0.000000 3.974937 2.742320 2.775018 6.284655 6.042381 7.706204 6.454843 4.978860 7.169803 2.176216 8.021632 3.519841 5.301093 7.418886 6.579401 1.102343 4.182274 2.940058 5.244223 6.516938 5.596495 8.460187 8.052184 5.620919 6.874333 7.305314 2.496530 8.050383 3.870841 4.340298 7.939723 7.510919 9.098884 4.792575 8.432661 7.078204 1.804040 1.789350 0.000000 5.137217 2.472654 3.285188 7.409175 6.200941 8.681559 7.890846 4.945534 6.534455 3.963478 8.747780 4.643848 3.923555 5.820710 4.490805 4.812727 1.105201 2.150232 2.205852 2.844278 7.279995 9.019794 9.524651 7.221606 8.819504 8.249293 4.323719 7.589889 5.654809 4.330827 8.079910 8.655036 9.780480 2.979572 6.473884 4.172353 4.850133 5.853646 4.782247 0.000000 5.579122 2.821048 3.017597 7.766019 6.755679 9.195991 7.940823 5.591080 7.201681 4.167913 9.499498 5.226322 4.869427 6.680865 5.521401 4.464086 1.109897 2.129268 2.183982 2.767930 7.587293 9.565327 9.913639 7.085007 8.784439 8.335390 4.584390 8.191506 6.185845 5.272415 8.986025 9.369350 10.580193 4.081011 7.361862 5.374824 4.423354 5.557229 4.109531 1.767788 0.000000 6.968449 3.935786 3.078666 9.556932 8.448599 10.795427 10.133777 7.085893 8.910875 5.089566 10.673607 6.039392 6.157467 8.212350 6.827334 5.995398 2.177196 2.827354 1.106975 2.183847 9.241958 11.253733 11.594178 9.444477 10.978443 10.611706 4.878133 9.992056 6.807528 5.673007 10.011163 10.406962 11.687011 5.092515 8.862427 6.430086 6.423986 6.907791 5.653324 2.542140 3.095264 0.000000 7.241086 4.103452 2.688729 9.789783 8.828266 11.166285 10.132076 7.510384 9.391166 5.169790 11.245980 6.426322 6.774220 8.836597 7.538989 5.638183 2.171260 2.741745 1.105284 2.188491 9.428355 11.657870 11.863415 9.301108 10.903082 10.648401 5.016419 10.437881 7.172905 6.356979 10.710120 10.946678 12.312440 5.778129 9.534633 7.275744 6.042359 6.569814 5.011887 3.103404 2.551108 1.769025 0.000000 8.881773 5.866717 5.058555 11.221281 10.032205 12.528112 11.571626 8.795316 10.272775 7.187532 12.584455 8.193421 7.746739 9.411786 8.108200 7.821697 3.520606 4.741324 2.195858 1.104905 11.055563 12.845656 13.352104 10.788592 12.470106 11.895517 7.150312 11.291804 9.065800 7.882447 11.889681 12.450186 13.607523 6.802143 9.867872 7.520405 8.045209 8.829688 7.329140 3.853189 3.791540 2.523638 2.536632 0.000000 8.052649 5.194250 4.766890 10.175892 9.033196 11.555933 10.334987 7.904006 9.245224 6.579728 11.809171 7.612015 6.937523 8.456435 7.264125 6.973486 2.829677 4.216856 2.199228 1.106510 10.083414 11.822247 12.340709 9.487824 11.228502 10.602904 6.787278 10.210952 8.564731 7.460270 11.181946 11.743274 12.858729 6.117930 8.912436 6.775151 6.994401 8.042537 6.483771 3.220359 2.583985 3.110277 2.552400 1.785608 0.000000 7.790269 5.049371 4.995897 9.931413 8.639923 11.175987 10.317474 7.480053 8.732057 6.505285 11.242846 7.272260 6.312459 7.775070 6.495491 7.256626 2.824407 4.265590 2.202190 1.106408 9.890469 11.400650 12.061284 9.610851 11.283648 10.545582 6.676888 9.729864 8.246503 6.868536 10.490601 11.220862 12.238063 5.451731 8.161649 5.828843 7.315839 8.312618 6.986689 2.663289 3.114934 2.557969 3.115243 1.785785 1.786598 0.000000 0.5782055 0.1476931 0.1289354 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= 242 242 242 244 244 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 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= 14878 NPrTT= 74418 LenC2= 12695 LenP2D= 39207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.21D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 242 244 244 245 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.413610510209 -887.490120595606 -0.076510085397 -887.762465442634 -0.272344847028 -886.549200551033 1.213264891600 -887.760154620564 -1.210954069530 -887.899205853361 -0.139051232798 -887.900359796671 -0.001153943310 -887.900680896092 -0.000321099420 -887.900763525722 -0.000082629630 -887.900772433747 -0.000008908024 -887.900710701241 0.000061732506 -887.900714527759 -0.000003826518 -887.900713432425 0.000001095333 -887.900714805727 -0.000001373302 -887.900714834718 -0.000000028992 -887.900714836415 -0.000000001696 -887.900714836531 -0.000000000116 -887.900714836542 -0.000000000011 -887.900714837 18 8.843178233047e+02 -5.261872994303e+03 1.893261637264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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. -4.20813400e-03 2.74634220e-01 -4.24634165e-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 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 -0.001238085 0.002222969 0.006408263 -0.011710119 0.001937832 -0.010465033 0.057129065 -0.003853794 0.039118239 0.002374557 0.005091753 0.010698273 0.003323359 0.004512046 0.001425909 -0.001773373 -0.001100205 0.003323003 0.004053459 -0.002720453 0.002610960 -0.009694727 -0.005507441 0.006701346 -0.005580580 -0.004724831 -0.000993722 0.002520637 0.011609115 -0.000514297 -0.002883519 0.003430103 -0.002712917 -0.004137477 0.009577564 0.017933535 0.007084395 0.005815212 -0.004740119 -0.007086432 -0.007117276 -0.005048141 0.003562642 0.000555032 -0.009259182 0.001076050 -0.011852933 0.007906366 0.002822863 0.001178070 -0.010004231 -0.044070265 0.001974097 -0.034452276 0.006688374 -0.000734416 0.003161433 0.004452881 0.002442009 -0.004517747 -0.007034174 -0.007261630 -0.006694281 -0.000191866 -0.001350844 -0.001251567 0.000718419 -0.000199182 0.001322087 0.005817250 -0.002347878 -0.000264642 -0.002554601 0.000940995 0.007044778 -0.004861156 -0.004402061 -0.003782369 -0.004574091 -0.003639122 -0.001105735 -0.003559402 -0.002231070 0.001063435 0.006113880 0.002171375 -0.004830355 0.003422682 0.000781683 0.000697422 0.001246739 -0.000032180 -0.004989820 0.003872487 0.003335284 0.004471313 -0.006831607 0.002711163 0.000254568 0.001351585 0.000391740 -0.000589689 -0.002553297 -0.003426998 -0.004320595 0.001766446 -0.000146651 -0.004607153 -0.001928544 0.001207478 -0.001793059 -0.000616831 0.000688353 0.003446864 0.003837169 0.001042600 0.000189362 0.002744661 -0.001306671 0.004348282 0.002219369 0.001249969 0.001561664 -0.001119960 -0.000747655 -0.000238800 -0.002987101 0.000711064 -0.000909459 0.004502948 0.002485225 -0.001938456 -0.000227300 -0.006464093 -0.001248660 -0.005487408 0.003104653 -0.002414794 0.057129065 0.008874933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -887.915058585243 -887.915610019516 -0.000551434273 -887.915607746345 0.000002273171 -887.915612135433 -0.000004389088 -887.915777306983 -0.000165171550 -887.915779372301 -0.000002065319 -887.915777975069 0.000001397232 -887.915780533452 -0.000002558383 -887.915780630437 -0.000000096984 -887.915780634412 -0.000000003975 -887.915780634498 -0.000000000085 -887.915780634615 -0.000000000117 -887.915780635 12 8.833427837656e+02 -5.198472097421e+03 1.862218879940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -18.806455 -18.785136 -18.763569 -10.030913 -9.970508 -9.962734 -9.955963 -9.915089 -9.903265 -9.900043 -9.899614 -9.896131 -9.895848 -9.894680 -9.894120 -9.891625 -9.887675 -9.884756 -9.875382 -9.872315 -1.007768 -0.960067 -0.931191 -0.772431 -0.738185 -0.721740 -0.718105 -0.668833 -0.664621 -0.646815 -0.640820 -0.628361 -0.577249 -0.563413 -0.548464 -0.538301 -0.522408 -0.497240 -0.494943 -0.468750 -0.455393 -0.435425 -0.429652 -0.427019 -0.411543 -0.400355 -0.398244 -0.393533 -0.387956 -0.376038 -0.373361 -0.365995 -0.362466 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15.957723 15.958558 15.956996 15.957558 2.475142 2.515378 2.811901 1.512808 1.533874 1.395472 1.475258 1.638154 1.571238 1.493138 1.417861 1.532686 1.659839 1.423800 1.402911 1.473266 1.511077 1.441598 1.430006 1.376665 1.347650 1.222042 1.299260 1.287345 1.461044 1.461391 1.566184 1.165097 1.267691 1.031838 1.302221 1.287299 1.153847 1.143856 1.080354 1.273236 1.267053 1.272118 1.397990 1.349993 1.278905 1.235040 1.289525 1.265050 1.332742 1.823121 1.150104 1.447622 1.358210 1.463199 1.318794 2.182742 1.875554 2.408879 1.211554 1.686657 2.255675 1.405493 1.581647 2.173154 2.128790 1.313516 1.056838 1.073600 1.127378 1.283311 1.390525 1.318829 1.182296 1.386185 1.183628 1.186691 1.385797 1.083030 1.050557 1.166720 1.121051 1.208476 1.406425 1.303051 1.585899 1.145612 1.141673 1.206838 1.001717 1.324268 1.289144 1.205754 1.518902 1.101762 1.118748 1.256774 1.158863 1.316619 1.414849 1.190361 1.526369 1.338194 1.329429 1.374459 1.481707 1.181052 1.363171 1.363857 1.496439 1.372951 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57.410092 57.407622 57.398236 57.393430 57.393673 57.391464 57.395177 57.374475 57.386526 57.394058 57.387197 57.398140 57.384462 105.849788 105.841257 105.840792 8.833427837656D+02 PT16246.200S Sat Jan 6 12:49:31 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 O O O 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 -0.269676 -0.301372 -0.208763 -0.186504 0.349635 -0.378040 -0.738571 0.204359 -0.399009 0.030600 -0.705648 -0.408407 -0.374818 -0.280567 -0.265519 -0.738083 -0.499084 0.264879 -0.353616 -0.692384 0.242887 0.195129 0.197901 0.225592 0.216409 0.211539 0.250421 0.237678 0.226186 0.234207 0.231784 0.211460 0.212568 0.293895 0.225680 0.225389 0.253741 0.244522 0.251719 0.237638 0.235076 0.208937 0.228157 0.226447 0.213086 0.212538 0.00000 -9.96273 -9.95596 -9.91509 -9.90326 -9.90004 -9.89961 -9.89613 -9.89585 -9.89468 -9.89412 -9.89162 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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 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0.75237 0.54618 0.86693 0.80678 0.93105 0.06197 0.16741 0.13041 1.17421 0.81434 0.72643 0.69003 0.93640 0.89226 0.89534 0.21735 0.16881 0.17414 1.17425 0.81417 0.72643 0.65082 0.92295 0.91157 0.85084 0.15497 0.18354 0.09895 1.17470 0.81392 0.80972 0.24963 0.78010 0.74160 0.89769 0.06029 0.15105 0.05228 1.17429 0.81434 0.72485 0.60413 0.88681 0.90019 0.87056 0.14167 0.15807 0.07409 1.17425 0.81438 0.72466 0.68589 0.91850 0.90810 0.87580 0.22224 0.20816 0.14947 0.51390 0.24796 0.51553 0.29462 0.51434 0.28875 0.51075 0.26188 0.51145 0.27924 0.51139 0.27845 0.50992 0.25672 0.51706 0.25350 0.51297 0.25791 0.51101 0.26032 0.51016 0.25874 0.51070 0.28314 0.51141 0.27905 0.51148 0.22283 0.51645 0.26093 0.51654 0.26233 0.50647 0.24400 0.50767 0.27702 0.50875 0.24533 0.50844 0.25644 0.50488 0.25760 0.51322 0.27816 0.51152 0.25958 0.51076 0.26553 0.51046 0.27985 0.51087 0.27988 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 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 -0.293309 -0.294511 -0.243569 -0.188450 0.359282 -0.374648 -0.716309 0.160197 -0.380323 0.041333 -0.694756 -0.377572 -0.345223 -0.273457 -0.251617 -0.689330 -0.488498 0.269020 -0.348997 -0.681449 0.238142 0.189853 0.196913 0.227370 0.209311 0.210163 0.233359 0.229440 0.229112 0.228675 0.231101 0.206163 0.209547 0.265692 0.222624 0.221134 0.249532 0.215314 0.245923 0.235115 0.237525 0.208628 0.228899 0.223708 0.209690 0.209251 0.00000 -1.18964161e-01 1.09232551e-01 -2.48313099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3024 0.2776 -0.6311 0.7529 -129.3565 -122.1099 -112.4268 -2.0036 -5.3180 0.8172 -8.0588 -0.8122 8.8709 -2.0036 -5.3180 0.8172 -166.0651 114.3155 -39.5061 -41.3273 -16.4921 -44.3171 -16.8903 41.2980 -6.7592 -5.0490 -7779.2728 -1252.6376 -3023.4075 -951.8987 1072.1983 -838.6446 243.5624 1246.6437 237.2186 -1466.4163 -1657.7561 -714.3053 61.1179 414.1393 -235.0447 0 -887.9157806 8.665E-9 1.514E-5 -5.9914931,-0.6038337,6.5953268,-1.4896413,-3.9537764,0.607584 C01 [X(C17H26O3)] -0.1189642 0.1092326 -0.2483131 @ -0.000029626 -0.000002144 -0.000017829 0.000001099 -0.000011719 0.000026260 -0.000010652 -0.000005739 -0.000007642 -0.000017746 -0.000047269 -0.000001851 0.000033847 0.000005865 -0.000015377 0.000012304 0.000031740 -0.000027522 0.000038499 -0.000003602 0.000006422 0.000027802 -0.000014119 0.000013773 -0.000015285 0.000007537 -0.000002867 0.000011625 -0.000026332 0.000000445 0.000033968 -0.000053199 -0.000008334 0.000004048 0.000015467 0.000003203 -0.000035466 -0.000011498 -0.000002358 -0.000002548 0.000004373 0.000004504 0.000005269 -0.000007191 0.000005925 0.000030183 0.000001481 0.000010642 0.000049353 0.000001516 -0.000008586 -0.000006875 0.000038473 -0.000013448 -0.000029121 -0.000010268 0.000007049 -0.000000027 0.000005213 0.000000254 -0.000000147 0.000021652 0.000017133 -0.000000071 0.000009495 0.000013662 -0.000021993 0.000000698 0.000024714 -0.000016322 0.000008121 -0.000015314 -0.000024241 0.000014572 -0.000002513 0.000007347 -0.000004085 -0.000000255 0.000003219 0.000003054 -0.000012847 0.000002894 -0.000001085 -0.000010681 0.000000640 0.000002782 0.000000376 0.000006693 0.000009525 0.000022176 0.000000594 0.000016497 0.000008312 -0.000002161 0.000007200 0.000003683 0.000000281 -0.000000451 0.000006191 -0.000012773 -0.000007908 -0.000019066 -0.000000471 0.000004405 0.000007156 0.000000798 0.000005672 0.000007692 -0.000002640 -0.000006298 -0.000006041 -0.000009720 -0.000001374 -0.000012573 -0.000004221 0.000000026 0.000002155 -0.000004015 0.000009972 -0.000006995 -0.000028531 -0.000009709 0.000005041 0.000006119 -0.000005371 0.000007984 0.000006162 0.000006173 -0.000002676 -0.000005348 -0.000001665 -0.000001275 -0.000004138 0.000004168 -0.000001619 0.000001392 -0.000004649 -0.000007083 252.18009999999987 AuxInfo=1/0/N:20,11,7,16,19,6,14,15,17,9,13,12,4,10,5,8,18,3,1,2/CRV:7.3,8.3,10.3,11.3,15.3,16.3,17.3,18.1/rA:46OOO1CC3CCC3C3CCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s2;s6;s1s10;s8;s9;s13s14;s10;;s2s3s17;s17;s19;s4;s6;s6;s7;s7;s7;s10;s9;s12;s12;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000228710 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:20,11,7,16,19,6,14,15,17,9,13,12,4,10,5,8,18,3,1,2/CRV:7.3,8.3,10.3,11.3,15.3,16.3,17.3,18.1/rA:46OOO1CC3CCC3C3CCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s2;s6;s1s10;s8;s9;s13s14;s10;;s2s3s17;s17;s19;s4;s6;s6;s7;s7;s7;s10;s9;s12;s12;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20482.inp" -scrdir="/scratch/" chk=000228710-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228710 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 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 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 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 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 (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| 0.000274 0.000065 0.070005 0.025557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.702809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1564.9946393657 252 584 252 76 76 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 0 252.18009999999987 AuxInfo=1/0/N:20,11,7,16,19,6,14,15,17,9,13,12,4,10,5,8,18,3,1,2/CRV:7.3,8.3,10.3,11.3,15.3,16.3,17.3,18.1/rA:46OOO1CC3CCC3C3CCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s2;s6;s1s10;s8;s9;s13s14;s10;;s2s3s17;s17;s19;s4;s6;s6;s7;s7;s7;s10;s9;s12;s12;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.145122 0.000000 5.186336 2.335015 0.000000 2.836356 5.796534 7.915192 0.000000 2.405132 4.935210 7.210460 1.531231 0.000000 4.069564 7.122436 9.250897 1.555963 2.571136 0.000000 3.762106 6.365528 8.388895 1.553732 2.531392 2.559155 0.000000 1.416678 3.566141 5.853810 2.579647 1.425792 3.741526 3.542448 0.000000 3.694853 5.765227 8.094516 2.569121 1.416144 3.108097 3.214274 2.426929 0.000000 2.518230 1.504524 2.777702 5.299624 4.787191 6.565569 5.958041 3.497681 5.900126 0.000000 4.184870 7.179745 9.255309 2.593826 3.120709 1.543637 3.953210 3.932282 3.661917 6.555069 0.000000 1.469262 2.448035 4.182626 4.239103 3.733565 5.318030 5.213978 2.501998 4.900971 1.534345 5.119413 0.000000 2.487847 3.217415 5.526401 3.886033 2.479104 4.923349 4.734508 1.415580 2.815265 3.697939 4.971942 2.973247 0.000000 4.235602 5.577208 7.883040 3.878903 2.474837 4.452050 4.497168 2.820370 1.412917 6.039642 4.749616 5.171378 2.447602 0.000000 3.761999 4.425858 6.674618 4.389281 2.858261 5.204885 5.122275 2.443944 2.439621 5.081912 5.309629 4.368483 1.412086 1.412342 0.000000 2.919922 2.481660 3.290842 5.257422 5.061447 6.644044 5.556298 4.026700 6.260139 1.532919 6.923594 2.574776 4.525126 6.611707 5.853972 0.000000 5.410172 2.403425 2.477150 7.817881 6.753195 9.171993 8.202994 5.468269 7.239411 3.804101 9.293954 4.813417 4.652972 6.667711 5.385605 4.449523 0.000000 4.526525 1.403838 1.252381 7.170535 6.304840 8.519877 7.645355 4.947659 7.062112 2.476314 8.574430 3.706061 4.452865 6.746898 5.514781 3.186331 1.518877 0.000000 6.841511 3.744988 2.940834 9.328906 8.245548 10.655095 9.744707 6.934518 8.692776 5.006302 10.692609 6.078296 6.046807 8.024604 6.694056 5.680468 1.544174 2.555476 0.000000 7.891728 4.942146 4.440261 10.163440 8.973652 11.482908 10.486961 7.762392 9.210131 6.327149 11.591308 7.297037 6.725375 8.376310 7.091662 6.941700 2.557447 3.918733 1.542555 0.000000 2.294313 5.380083 7.342314 1.105505 2.139934 2.164400 2.164470 2.618292 3.441831 4.633221 2.788711 3.575324 4.030873 4.612237 4.840338 4.533993 7.575998 6.738274 9.054944 10.028566 0.000000 4.805431 7.704194 9.920346 2.194623 2.838072 1.109057 2.819914 4.188483 2.843902 7.322583 2.182675 6.102971 5.186221 4.162252 5.169507 7.426744 9.591209 9.092347 11.081283 11.785003 3.087142 0.000000 4.701849 7.810745 9.833332 2.170852 3.504475 1.108754 2.713362 4.612662 4.120469 7.110507 2.181244 5.931191 5.884847 5.500190 6.249414 7.005747 9.932452 9.190246 11.425619 12.305077 2.501725 1.772103 0.000000 3.503802 5.709786 7.633615 2.206567 2.766909 3.527055 1.104862 3.407052 3.540913 5.382283 4.784395 4.900849 4.505131 4.616191 5.015099 4.818486 7.437616 6.904519 8.974341 9.705770 2.516485 3.838893 3.732641 0.000000 4.434335 7.128983 9.024395 2.202492 3.496932 2.793194 1.106383 4.459358 4.230862 6.545510 4.213406 5.819545 5.733889 5.560194 6.194448 5.990195 9.056231 8.388628 10.588548 11.395256 2.508419 3.161216 2.483975 1.791380 0.000000 4.551122 6.998223 9.103981 2.207433 2.820154 2.837101 1.106562 4.021872 2.984994 6.774410 4.303637 6.020202 5.018346 4.232181 5.102288 6.445290 8.649693 8.261549 10.191219 10.796491 3.096168 2.646728 3.081656 1.786461 1.789983 0.000000 3.432649 2.111064 2.429421 6.226092 5.756176 7.395177 6.963867 4.451162 6.873123 1.108671 7.224846 2.158439 4.567148 6.966818 5.937288 2.180862 4.041747 2.573502 4.966939 6.414429 5.477952 8.206386 7.908776 6.425816 7.489560 7.815820 0.000000 4.569654 6.815863 9.135450 2.758936 2.167739 2.883027 3.152887 3.422055 1.096851 6.882505 3.652790 5.853278 3.912099 2.171532 3.430626 7.127862 8.286561 8.116335 9.748155 10.222466 3.803415 2.253948 3.800455 3.718489 4.048975 2.622147 7.864362 0.000000 2.048486 3.384136 4.731779 4.445454 4.266468 5.342923 5.494156 3.260097 5.531794 2.145646 4.995683 1.106093 3.941634 5.970463 5.294980 2.916678 5.744468 4.500700 6.918398 8.219617 3.588591 6.257058 5.812306 5.294171 5.921693 6.399476 2.384337 6.388497 0.000000 2.133035 2.582076 4.358941 4.692436 3.915154 5.616865 5.815834 2.617079 4.867145 2.184856 5.207946 1.106119 2.649820 4.896768 3.947294 3.515369 4.691412 3.767022 5.861787 7.019490 4.192748 6.304985 6.364808 5.592701 6.517462 6.500855 2.568924 5.874010 1.798556 0.000000 3.980875 6.732013 8.871915 2.866459 2.805753 2.195969 4.320200 3.469875 3.141717 6.286679 1.105029 4.817362 4.267026 3.991112 4.481050 6.860493 8.719072 8.110522 10.077195 10.912399 3.162143 2.550216 3.105854 5.032548 4.818711 4.572763 6.953259 3.309232 4.855840 4.692706 0.000000 3.866485 6.866516 8.785739 2.853924 3.490749 2.196649 4.253836 3.985845 4.344263 6.048739 1.106520 4.609273 5.109416 5.386899 5.709577 6.409853 9.107148 8.232762 10.468891 11.487121 2.597570 3.107850 2.543841 4.955968 4.402088 4.840802 6.609161 4.517273 4.276122 4.786651 1.786143 0.000000 5.283628 8.258684 10.319997 3.553467 4.129005 2.201007 4.754971 5.004612 4.457637 7.621638 1.105675 6.164069 5.972252 5.507121 6.181663 7.998452 10.357733 9.648702 11.739683 12.622383 3.799810 2.524969 2.527156 5.684204 4.880719 4.979354 8.248094 4.249906 5.971503 6.200492 1.788404 1.788241 0.000000 2.743802 2.363309 4.582857 4.756755 3.464592 5.853218 5.581398 2.179357 3.907393 3.103774 5.801159 2.692350 1.093436 3.439027 2.178648 4.149443 3.702642 3.495323 5.041878 5.812694 4.711020 6.209026 6.768618 5.220758 6.535745 5.960518 3.851845 5.004083 3.748296 2.224704 5.101165 5.785200 6.814316 0.000000 5.330667 6.525771 8.793981 4.748614 3.461422 5.129132 5.238343 3.915710 2.179967 7.086239 5.435866 6.245361 3.442297 1.095365 2.181728 7.661860 7.381509 7.619244 8.667670 8.855836 5.578548 4.632641 6.160186 5.415190 6.278385 4.776627 8.001510 2.500133 7.046988 5.911643 4.657164 6.193235 6.049810 4.347660 0.000000 4.654470 4.692241 6.776075 5.485141 3.954201 6.269790 6.176655 3.435375 3.437088 5.586019 6.297429 5.035222 2.172563 2.181790 1.095987 6.467139 5.183448 5.573621 6.335340 6.550232 5.914356 6.185417 7.327006 6.012089 7.259716 6.106094 6.350022 4.340588 6.009244 4.471192 5.399456 6.693794 7.123304 2.503762 2.520349 0.000000 2.620691 2.735143 4.003264 4.573960 4.388828 6.053748 4.669986 3.522402 5.532742 2.176708 6.544406 2.838542 4.119620 5.950958 5.340036 1.101806 4.608707 3.614259 5.987687 7.082992 3.996505 6.747194 6.422042 3.839272 5.160866 5.502975 3.096044 6.343799 3.350800 3.774885 6.503933 6.173568 7.632023 3.952676 6.974857 6.025338 0.000000 3.147254 3.444541 4.072491 5.244420 5.337950 6.514858 5.573550 4.452926 6.652739 2.174958 6.750178 2.825869 5.186928 7.182699 6.543536 1.105301 5.499928 4.156792 6.669037 7.984054 4.358799 7.404149 6.729789 4.943736 5.821479 6.567755 2.541424 7.440579 2.740937 3.874237 6.837637 6.105802 7.775845 4.919913 8.259734 7.249282 1.785769 0.000000 3.974938 2.742319 2.775018 6.284656 6.042380 7.706204 6.454843 4.978860 7.169803 2.176215 8.021632 3.519840 5.301093 7.418886 6.579400 1.102343 4.182273 2.940058 5.244223 6.516938 5.596495 8.460187 8.052183 5.620919 6.874333 7.305314 2.496530 8.050383 3.870841 4.340298 7.939723 7.510919 9.098883 4.792574 8.432660 7.078204 1.804041 1.789350 0.000000 5.137217 2.472654 3.285188 7.409176 6.200941 8.681560 7.890846 4.945534 6.534456 3.963478 8.747780 4.643848 3.923556 5.820711 4.490806 4.812727 1.105200 2.150232 2.205851 2.844278 7.279995 9.019794 9.524651 7.221606 8.819503 8.249292 4.323719 7.589890 5.654809 4.330827 8.079910 8.655036 9.780480 2.979572 6.473884 4.172354 4.850133 5.853645 4.782246 0.000000 5.579122 2.821048 3.017597 7.766019 6.755679 9.195991 7.940822 5.591080 7.201681 4.167913 9.499497 5.226322 4.869428 6.680865 5.521401 4.464086 1.109897 2.129268 2.183983 2.767931 7.587292 9.565326 9.913639 7.085006 8.784439 8.335390 4.584390 8.191506 6.185845 5.272415 8.986025 9.369350 10.580193 4.081012 7.361862 5.374825 4.423353 5.557229 4.109530 1.767788 0.000000 6.968449 3.935786 3.078666 9.556932 8.448599 10.795427 10.133777 7.085893 8.910875 5.089566 10.673606 6.039392 6.157467 8.212351 6.827333 5.995399 2.177196 2.827354 1.106975 2.183847 9.241957 11.253732 11.594177 9.444477 10.978442 10.611705 4.878133 9.992056 6.807528 5.673007 10.011163 10.406962 11.687010 5.092515 8.862426 6.430086 6.423986 6.907791 5.653324 2.542140 3.095265 0.000000 7.241086 4.103453 2.688729 9.789784 8.828266 11.166285 10.132076 7.510384 9.391166 5.169790 11.245980 6.426322 6.774221 8.836598 7.538989 5.638183 2.171260 2.741745 1.105283 2.188491 9.428354 11.657870 11.863415 9.301108 10.903081 10.648401 5.016419 10.437881 7.172906 6.356979 10.710120 10.946678 12.312440 5.778129 9.534633 7.275745 6.042359 6.569814 5.011887 3.103404 2.551108 1.769026 0.000000 8.881773 5.866717 5.058555 11.221282 10.032205 12.528113 11.571626 8.795316 10.272776 7.187532 12.584455 8.193421 7.746739 9.411787 8.108200 7.821697 3.520606 4.741324 2.195859 1.104905 11.055563 12.845655 13.352104 10.788592 12.470106 11.895517 7.150313 11.291804 9.065801 7.882447 11.889681 12.450187 13.607523 6.802143 9.867872 7.520405 8.045209 8.829688 7.329140 3.853189 3.791540 2.523638 2.536632 0.000000 8.052649 5.194250 4.766889 10.175892 9.033196 11.555933 10.334987 7.904006 9.245224 6.579728 11.809170 7.612015 6.937523 8.456435 7.264124 6.973486 2.829677 4.216855 2.199228 1.106509 10.083413 11.822247 12.340709 9.487824 11.228501 10.602904 6.787278 10.210952 8.564731 7.460270 11.181946 11.743274 12.858728 6.117930 8.912436 6.775151 6.994401 8.042537 6.483771 3.220358 2.583985 3.110276 2.552399 1.785608 0.000000 7.790270 5.049372 4.995897 9.931414 8.639924 11.175988 10.317474 7.480054 8.732057 6.505286 11.242846 7.272260 6.312459 7.775070 6.495491 7.256627 2.824407 4.265590 2.202191 1.106408 9.890468 11.400650 12.061285 9.610851 11.283648 10.545582 6.676889 9.729864 8.246503 6.868537 10.490601 11.220863 12.238063 5.451731 8.161649 5.828843 7.315839 8.312618 6.986689 2.663289 3.114934 2.557969 3.115244 1.785785 1.786597 0.000000 C17H26O3 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 0 252.18009999999987 AuxInfo=1/0/N:20,11,7,16,19,6,14,15,17,9,13,12,4,10,5,8,18,3,1,2/CRV:7.3,8.3,10.3,11.3,15.3,16.3,17.3,18.1/rA:46OOO1CC3CCC3C3CCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s2;s6;s1s10;s8;s9;s13s14;s10;;s2s3s17;s17;s19;s4;s6;s6;s7;s7;s7;s10;s9;s12;s12;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5782055 0.1476931 0.1289354 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= 14878 NPrTT= 74418 LenC2= 12695 LenP2D= 39207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.21D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 244 245 245 245 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.440615838100 -887.468510576733 -0.027894738633 -887.728065135617 -0.259554558884 -886.725004684306 1.003060451311 -887.820584204669 -1.095579520363 -887.911995678993 -0.091411474324 -887.915158721356 -0.003163042363 -887.915457011584 -0.000298290228 -887.915494865058 -0.000037853475 -887.915643583500 -0.000148718441 -887.915645001188 -0.000001417689 -887.915644791988 0.000000209201 -887.915646834071 -0.000002042083 -887.915647047534 -0.000000213463 -887.915647054079 -0.000000006545 -887.915647054166 -0.000000000087 -887.915647054196 -0.000000000030 -887.915647054176 0.000000000020 -887.915647054 18 8.833435132737e+02 -5.198473276845e+03 1.862219477151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212602 IEndB= 212602 NGot= 402653184 MDV= 402520979 LenX= 402520979 LenY= 402457034 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= 402652468 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= 740000000 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= 1.34D-14 1.00D-09 XBig12= 3.12D+02 8.25D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.07D+02 1.83D+00. 138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 3.45D-01 4.47D-02. 138 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 7.37D-05 6.69D-04. 66 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.07D-08 6.98D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 8.33D-13 7.32D-08. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.56D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 623 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.185 -4.093 205.718 12.186 0.139 142.024 359.033 13.183 380.433 37.764 2.365 225.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5513.100S Sat Jan 6 13:12:42 2018 -18.80645 -18.78513 -18.76358 -10.03092 -9.97051 -9.96274 -9.95593 -9.91509 -9.90324 -9.90004 -9.89962 -9.89612 -9.89584 -9.89467 -9.89409 -9.89162 -9.88767 -9.88473 -9.87536 -9.87231 -1.00777 -0.96006 -0.93119 -0.77242 -0.73818 -0.72172 -0.71810 -0.66883 -0.66462 -0.64682 -0.64081 -0.62836 -0.57725 -0.56340 -0.54846 -0.53830 -0.52241 -0.49724 -0.49494 -0.46875 -0.45540 -0.43543 -0.42964 -0.42702 -0.41154 -0.40035 -0.39824 -0.39353 -0.38795 -0.37602 -0.37336 -0.36600 -0.36246 -0.35947 -0.35595 -0.35072 -0.34031 -0.33407 -0.32661 -0.32270 -0.31880 -0.31354 -0.30928 -0.30321 -0.29853 -0.29437 -0.29054 -0.28603 -0.28068 -0.27357 -0.26735 -0.26020 -0.25341 -0.23070 -0.21273 -0.18750 -0.04877 -0.03105 -0.02038 0.04381 0.05381 0.08114 0.08584 0.09040 0.09643 0.09763 0.10588 0.10868 0.11423 0.12143 0.12385 0.13456 0.13638 0.13736 0.14129 0.14456 0.14633 0.15260 0.15832 0.16000 0.16411 0.17192 0.17276 0.17330 0.18050 0.18233 0.18457 0.19013 0.19279 0.19699 0.19839 0.19955 0.20673 0.21379 0.21417 0.21686 0.21803 0.22514 0.23380 0.24581 0.24809 0.25182 0.25919 0.26286 0.26939 0.27238 0.27605 0.28247 0.28692 0.29142 0.29502 0.30423 0.31083 0.31464 0.31888 0.32312 0.32895 0.34232 0.34840 0.35261 0.35854 0.36283 0.37414 0.37564 0.38876 0.39196 0.39844 0.40185 0.40569 0.41144 0.41761 0.43023 0.43417 0.43648 0.43847 0.45607 0.45982 0.47192 0.47906 0.48235 0.49042 0.49354 0.50273 0.51522 0.51935 0.52671 0.53562 0.56178 0.59316 0.59689 0.61651 0.62969 0.65260 0.65727 0.66574 0.68050 0.69346 0.70753 0.73378 0.74601 0.78760 0.82543 0.83098 0.85978 0.87984 0.88624 0.89112 0.90554 0.91320 0.93205 0.94338 0.95090 0.95879 0.95960 0.97051 0.97832 1.00251 1.01597 1.02366 1.04186 1.04351 1.06199 1.06897 1.07376 1.09577 1.09861 1.09952 1.10894 1.11467 1.12302 1.12515 1.13458 1.14917 1.15619 1.15942 1.17181 1.19078 1.21568 1.23548 1.25429 1.25633 1.27970 1.29573 1.31999 1.36611 1.38880 1.40714 1.43593 1.51506 1.66641 1.75120 1.83811 22.32198 22.38933 22.46311 22.53742 22.54305 22.57223 22.59260 22.60032 22.62623 22.62662 22.62868 22.65706 22.66358 22.68306 22.70032 22.72404 22.80170 41.51236 41.54455 41.57878 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 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 -0.293477 -0.294489 -0.243566 -0.188084 0.359709 -0.374503 -0.716295 0.160616 -0.380681 0.041135 -0.694845 -0.377606 -0.345409 -0.273479 -0.251664 -0.689252 -0.488428 0.269055 -0.349032 -0.681516 0.237976 0.189782 0.196861 0.227338 0.209268 0.210122 0.233390 0.229465 0.229150 0.228670 0.231079 0.206147 0.209551 0.265659 0.222620 0.221143 0.249513 0.215305 0.245917 0.235087 0.237522 0.208637 0.228913 0.223717 0.209706 0.209275 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 O O O C C C C C C C C C C C C C C C C C -0.293477 -0.294489 -0.243566 0.049892 0.359709 0.012140 -0.069566 0.160616 -0.151217 0.274525 -0.048068 0.080215 -0.079750 -0.050860 -0.030522 0.021483 -0.015819 0.269055 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105.8572 117.7472 135.8838 167.7780 197.4321 206.8477 209.7678 215.5918 223.8238 232.0185 247.3561 257.6475 302.5923 311.0913 343.8874 379.5272 400.3362 424.2216 436.5105 461.2296 480.1404 552.9793 557.5849 562.4360 577.3832 607.7362 692.0205 701.6307 738.0654 744.3963 754.7015 759.1080 791.4215 799.2499 852.2016 859.2041 863.6333 869.5354 893.1968 920.5514 936.2749 940.1994 956.8421 963.5247 972.6639 993.2819 1024.9442 1039.6284 1054.7873 1063.9590 1077.8153 1081.6479 1087.6730 1097.1123 1100.4520 1108.2398 1137.8615 1156.2821 1159.2218 1173.6237 1184.0762 1219.3767 1221.8890 1243.5346 1265.1087 1279.1695 1281.5833 1296.9201 1298.6248 1318.0229 1329.7778 1330.1174 1332.3840 1359.2293 1364.3667 1380.9819 1386.7532 1391.0167 1391.5414 1393.3074 1436.4606 1441.2574 1454.0651 1464.4104 1468.3832 1471.9932 1472.8186 1474.4238 1474.6054 1475.5655 1478.2889 1484.4767 1485.1623 1486.1534 1590.0570 1605.1203 1640.0303 2966.3455 2970.8115 2974.1467 2975.9182 2979.9073 2993.4919 3000.3437 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