Gaussian 09 GINC-KIMIK2031 CBGUSER 000271767 EM64L-G09RevD.01 15-Mar-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 276.20149999999984 0 1 AuxInfo=1/0/N:11,13,22,21,9,18,16,20,12,7,8,17,15,19,10,5,14,4,6,2,3,1/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:46OO1OCCCCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s4;s5;s6;s1s2s6;s10;s12s15;s10;s15;s3s17;s18s19;s1;s3;s5;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s13;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27166.inp" -scrdir="/scratch/" chk=000271767.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 000271767 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 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 15 15 16 17 17 18 18 19 20 21 21 21 22 22 22 14 21 14 19 22 5 7 10 11 6 12 23 8 13 14 9 24 25 9 26 27 28 29 15 17 30 31 32 16 33 34 35 36 16 18 37 19 38 20 39 20 40 41 42 43 44 45 46 1.3848 1.4506 1.2062 1.3787 1.4476 1.5633 1.5466 1.5276 1.5481 1.5624 1.5077 1.1244 1.5456 1.5298 1.543 1.5292 1.1079 1.1085 1.5301 1.1097 1.1064 1.1066 1.109 1.4231 1.3904 1.0971 1.0955 1.0939 1.3406 1.0869 1.0964 1.0975 1.0984 1.4671 1.3984 1.0889 1.4108 1.0891 1.3996 1.0905 1.3973 1.0832 1.0943 1.0944 1.0945 1.0937 1.0937 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 14 19 5 5 5 7 7 10 4 4 4 6 6 12 5 5 5 8 8 13 4 4 4 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 4 4 15 4 4 4 30 30 31 5 5 16 6 6 6 34 34 35 1 1 2 10 10 16 12 12 15 10 10 19 15 15 20 3 3 17 18 18 19 1 1 1 41 41 42 3 3 3 44 44 45 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 7 10 11 10 11 11 6 12 23 12 23 23 8 13 14 13 14 14 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 15 17 17 30 31 32 31 32 32 16 33 33 34 35 36 35 36 36 2 6 6 16 18 18 15 37 37 19 38 38 20 39 39 17 20 20 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.7921 117.8366 110.0623 110.894 108.6169 113.6414 107.5519 105.8232 114.332 110.8351 106.3185 109.988 106.4449 108.6238 110.5915 113.7832 107.6057 110.5184 107.1798 106.8352 113.049 109.8769 108.9632 109.9632 109.2948 105.4029 110.7833 109.6968 110.0801 109.9814 110.1689 106.021 110.4811 110.0161 110.1293 109.9069 110.2444 105.9688 118.5202 121.9717 119.4051 111.3398 111.1837 111.8269 107.1428 107.3456 107.7739 121.8715 115.6788 122.4435 111.7441 111.2082 111.8759 107.9559 106.7379 107.0603 120.5888 109.4982 129.9086 119.3094 119.9988 120.6779 121.0929 122.0287 116.8743 119.3169 121.8786 118.8041 121.1524 119.8388 119.0082 112.2999 125.6081 122.0919 118.0322 120.0074 121.9604 102.7839 109.5767 109.5664 112.0724 112.0517 110.5011 110.3373 110.3303 101.8173 111.9247 110.9996 110.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 21 21 14 14 14 22 22 19 19 19 7 7 7 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 7 7 11 11 5 5 5 7 7 7 10 10 10 4 4 4 12 12 12 23 23 23 4 4 6 6 23 23 5 5 5 13 13 13 14 14 14 5 5 5 8 8 8 14 14 14 5 5 8 8 13 13 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 17 17 4 4 15 15 5 5 33 33 10 10 18 18 10 10 16 16 10 10 38 38 15 15 39 39 3 3 17 17 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 14 14 21 21 21 19 19 22 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 6 41 42 43 17 20 44 45 46 6 12 23 6 12 23 6 12 23 9 24 25 9 24 25 9 24 25 15 17 15 17 15 17 30 31 32 30 31 32 30 31 32 8 13 14 8 13 14 8 13 14 16 33 16 33 16 33 9 26 27 9 26 27 9 26 27 34 35 36 34 35 36 34 35 36 1 2 1 2 1 2 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 16 18 16 18 19 38 19 38 15 37 15 37 12 37 12 37 20 39 20 39 3 20 3 20 19 40 19 40 18 40 18 40 0.125 179.4315 -179.9203 60.7613 -60.6306 179.7846 -0.0965 62.0791 -62.1148 179.9844 48.4798 173.4733 -68.6572 -78.1312 46.8623 164.7317 165.9833 -69.0232 48.8463 -51.9976 -175.2528 69.7315 73.0552 -50.2001 -165.2158 -170.1598 66.5849 -48.4308 -35.8192 147.8949 -160.4256 23.2885 81.7847 -94.5012 59.6094 179.0022 -60.4748 178.7011 -61.9062 58.6168 -59.5095 59.8833 -179.5937 -50.9855 74.0967 -167.7457 -176.4256 -51.3433 66.8142 66.0789 -168.8388 -50.6813 -30.9202 149.9644 96.4912 -82.6242 -147.3755 33.5091 55.6375 -65.9688 177.7371 -71.2746 167.1191 50.8251 172.6608 51.0544 -65.2396 178.1993 -61.085 58.5789 -56.6794 64.0363 -176.2998 59.5997 -179.6846 -60.0207 56.0672 -124.7111 -62.9011 116.3206 178.6188 -2.1595 58.7077 -179.7653 -63.3183 -178.0847 -56.5578 59.8892 -62.8346 58.6923 175.1393 -59.8146 178.5939 62.1437 61.6244 -59.9671 -176.4173 178.1377 56.5462 -59.904 5.1234 -176.2228 -178.4932 0.1606 176.5713 -3.198 0.3174 -179.452 -0.6206 -179.8647 178.4348 -0.8093 15.1404 -165.578 -163.504 15.7775 -0.4244 179.8583 178.2107 -1.5066 179.554 -0.56 -0.6694 179.2165 0.1938 -179.8303 179.9134 -0.1107 -179.8283 0.1963 0.3015 -179.6739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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= 16290 NPrTT= 82344 LenC2= 14645 LenP2D= 47007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.61D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00237 0.00372 0.00492 0.00618 0.00906 0.00927 0.01060 0.01131 0.01267 0.01559 0.01703 0.01852 0.01890 0.01938 0.02022 0.02057 0.02077 0.02092 0.02101 0.02115 0.02126 0.02191 0.02298 0.04023 0.04109 0.04437 0.04506 0.04593 0.04784 0.04832 0.05168 0.05395 0.05409 0.05503 0.05579 0.05623 0.05668 0.05923 0.06102 0.06697 0.07457 0.07926 0.08120 0.08393 0.08611 0.08861 0.09214 0.09923 0.10149 0.10595 0.10629 0.12037 0.13456 0.13866 0.15022 0.15371 0.15969 0.15975 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16019 0.16053 0.16076 0.16365 0.16656 0.18986 0.19166 0.22250 0.22481 0.23300 0.23464 0.24510 0.24621 0.24989 0.25254 0.25701 0.25879 0.26627 0.27156 0.28039 0.28169 0.28497 0.28968 0.29082 0.29863 0.30513 0.31054 0.31535 0.32659 0.32742 0.32753 0.32963 0.32973 0.33009 0.33888 0.33939 0.34050 0.34101 0.34160 0.34231 0.34275 0.34307 0.34330 0.34368 0.34391 0.34466 0.34729 0.34779 0.34948 0.35120 0.35209 0.35667 0.36379 0.38639 0.39397 0.41222 0.43988 0.44778 0.45455 0.46325 0.48232 0.50469 0.54409 0.91672 RFO step: Lambda=-7.47537853D-08. 1 2 0.00068111 0.00000052 0.00000048 0.00000017 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 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.65697 2.79919 2.36546 2.65606 2.76685 2.97113 2.93992 2.91691 2.95936 3.02042 2.86982 2.09481 2.96196 2.92532 2.91181 2.91223 2.09053 2.09727 2.91425 2.09188 2.09298 2.09254 2.09040 2.71641 2.65490 2.08408 2.08891 2.09157 2.57878 2.07433 2.08622 2.08030 2.08093 2.77701 2.67314 2.07468 2.68308 2.06643 2.66866 2.07303 2.67308 2.06696 2.07730 2.08466 2.08476 2.09300 2.09304 2.07855 2.01628 2.04920 1.91706 1.94101 1.88391 2.00140 1.86658 1.84760 2.01084 1.94233 1.84706 1.92832 1.82890 1.89804 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0.00049 0.00030 0.00058 0.00044 0.00029 0.00058 0.00044 0.00041 0.00070 0.00056 -0.00022 -0.00010 -0.00021 -0.00009 -0.00030 -0.00018 -0.00054 -0.00044 -0.00033 -0.00066 -0.00055 -0.00044 -0.00054 -0.00044 -0.00033 0.00022 0.00032 0.00024 0.00043 0.00053 0.00044 0.00027 0.00037 0.00029 -0.00124 -0.00126 -0.00125 -0.00126 -0.00135 -0.00136 0.00013 0.00015 0.00005 0.00017 0.00019 0.00010 0.00019 0.00021 0.00012 0.00033 0.00035 0.00034 0.00024 0.00026 0.00026 0.00016 0.00018 0.00018 -0.00018 -0.00005 -0.00010 0.00004 0.00006 0.00011 -0.00003 0.00002 0.00013 0.00013 0.00000 0.00001 0.00006 0.00006 -0.00007 -0.00007 0.00000 0.00003 0.00013 0.00017 0.00005 -0.00001 0.00001 -0.00006 -0.00004 0.00007 -0.00007 0.00004 -0.00003 -0.00014 0.00004 -0.00007 2.65681 2.79930 2.36552 2.65608 2.76681 2.97106 2.93989 2.91702 2.95937 3.02039 2.86982 2.09479 2.96212 2.92524 2.91196 2.91221 2.09052 2.09728 2.91427 2.09190 2.09299 2.09254 2.09039 2.71644 2.65487 2.08411 2.08892 2.09160 2.57878 2.07435 2.08627 2.08030 2.08098 2.77707 2.67310 2.07469 2.68307 2.06646 2.66866 2.07304 2.67313 2.06696 2.07731 2.08468 2.08479 2.09303 2.09307 2.07856 2.01623 2.04930 1.91703 1.94096 1.88385 2.00148 1.86657 1.84766 2.01089 1.94236 1.84714 1.92823 1.82889 1.89798 1.90442 1.99107 1.88787 1.92343 1.87720 1.87608 1.99587 1.92051 1.87156 1.93578 1.88652 1.84600 1.95095 1.90452 1.89873 1.90393 1.92876 1.87528 1.91847 1.91268 1.93169 1.90610 1.93361 1.86029 2.05676 2.14664 2.07441 1.94949 1.91880 1.92393 1.88960 1.88934 1.89130 2.11875 2.06091 2.10189 1.91608 1.94166 1.94165 1.89820 1.87668 1.88781 2.11932 1.95035 2.21329 2.08948 2.08200 2.11139 2.12255 2.10289 2.05688 2.11349 2.12475 2.04491 2.12607 2.07672 2.08029 2.00464 2.17581 2.10270 2.06743 2.09396 2.12178 1.83021 1.92715 1.92444 1.94091 1.94017 1.90054 1.94328 1.94292 1.83563 1.91121 1.91478 1.91471 -0.01496 3.10531 3.13181 1.03958 -1.06142 3.12779 -0.00522 1.07115 -1.06687 -3.13932 0.83283 3.04530 -1.17891 -1.40171 0.81076 2.86974 2.86199 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Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.004001 0.000681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.305081e-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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 15 15 16 17 17 18 18 19 20 21 21 21 22 22 22 14 21 14 19 22 5 7 10 11 6 12 23 8 13 14 9 24 25 9 26 27 28 29 15 17 30 31 32 16 33 34 35 36 16 18 37 19 38 20 39 20 40 41 42 43 44 45 46 1.406 1.4813 1.2517 1.4055 1.4642 1.5723 1.5557 1.5436 1.566 1.5983 1.5186 1.1085 1.5674 1.548 1.5409 1.5411 1.1063 1.1098 1.5422 1.107 1.1076 1.1073 1.1062 1.4375 1.4049 1.1028 1.1054 1.1068 1.3646 1.0977 1.104 1.1008 1.1012 1.4695 1.4146 1.0979 1.4198 1.0935 1.4122 1.097 1.4145 1.0938 1.0993 1.1032 1.1032 1.1076 1.1076 1.0999 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 14 19 5 5 5 7 7 10 4 4 4 6 6 12 5 5 5 8 8 13 4 4 4 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 4 4 15 4 4 4 30 30 31 5 5 16 6 6 6 34 34 35 1 1 2 10 10 16 12 12 15 10 10 19 15 15 20 3 3 17 18 18 19 1 1 1 41 41 42 3 3 3 44 44 45 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 7 10 11 10 11 11 6 12 23 12 23 23 8 13 14 13 14 14 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 15 17 17 30 31 32 31 32 32 16 33 33 34 35 36 35 36 36 2 6 6 16 18 18 15 37 37 19 38 38 20 39 39 17 20 20 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.5245 117.4104 109.8393 111.2118 107.94 114.6715 106.9474 105.8594 115.2129 111.2871 105.8285 110.4847 104.7883 108.7497 109.1116 114.0834 108.1641 110.1925 107.5656 107.4975 114.36 110.0335 107.2329 110.9095 108.0897 105.7684 111.7712 109.1264 108.79 109.0941 110.505 107.4479 109.9183 109.5906 110.6797 109.21 110.7844 106.5887 117.8431 122.9924 118.8561 111.7002 109.9409 110.2349 108.2644 108.2492 108.3605 121.3965 118.0846 120.4255 109.7825 111.2441 111.25 108.7574 107.5261 108.169 121.4238 111.7431 126.8202 119.7182 119.2871 120.9762 121.6146 120.4832 117.8526 121.0932 121.7374 117.1671 121.8174 118.9854 119.1913 114.8627 124.6587 120.4769 118.4537 119.9774 121.5683 104.8638 110.4189 110.266 111.2035 111.1644 108.8892 111.3413 111.3215 105.1766 109.5018 109.7091 109.7041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 21 21 14 14 14 22 22 19 19 19 7 7 7 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 7 7 11 11 5 5 5 7 7 7 10 10 10 4 4 4 12 12 12 23 23 23 4 4 6 6 23 23 5 5 5 13 13 13 14 14 14 5 5 5 8 8 8 14 14 14 5 5 8 8 13 13 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 17 17 4 4 15 15 5 5 33 33 10 10 18 18 10 10 16 16 10 10 38 38 15 15 39 39 3 3 17 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 14 14 21 21 21 19 19 22 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 6 41 42 43 17 20 44 45 46 6 12 23 6 12 23 6 12 23 9 24 25 9 24 25 9 24 25 15 17 15 17 15 17 30 31 32 30 31 32 30 31 32 8 13 14 8 13 14 8 13 14 16 33 16 33 16 33 9 26 27 9 26 27 9 26 27 34 35 36 34 35 36 34 35 36 1 2 1 2 1 2 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 16 18 16 18 19 38 19 38 15 37 15 37 12 37 12 37 20 39 20 39 3 20 3 20 19 40 19 40 18 40 18 -0.8539 177.9253 179.497 59.623 -60.7547 179.2271 -0.2854 61.3533 -61.1433 -179.8868 47.7063 174.4747 -67.554 -80.3206 46.4478 164.4191 163.972 -69.2596 48.7117 -51.1699 -176.7684 68.6526 74.9172 -50.6813 -165.2603 -168.0591 66.3424 -48.2367 -37.6716 148.7865 -163.0444 23.4136 79.3123 -94.2296 62.1956 -177.5926 -58.1954 -179.6674 -59.4556 59.9416 -56.9699 63.2419 -177.3609 -50.4443 73.2679 -167.1776 -177.6194 -53.9071 65.6473 65.4114 -170.8763 -51.3219 -29.8545 153.6457 99.461 -77.0388 -146.0474 37.4528 55.6333 -65.1194 177.9306 -70.3529 168.8944 51.9444 172.7464 51.9938 -64.9563 177.7935 -61.7774 58.8959 -59.0792 61.3499 -177.9768 57.8638 178.2929 -61.0338 54.0261 -127.2752 -63.703 114.9956 177.6496 -3.6518 58.0327 178.0612 -64.6645 -176.8295 -56.801 60.4732 -61.3092 58.7194 175.9936 -59.9277 179.813 62.7077 60.8437 -59.4156 -176.5208 178.7625 58.5031 -58.6021 9.017 -172.5331 -177.1665 1.2834 173.0546 -6.3817 -0.4252 -179.8615 0.3483 -177.0355 176.7669 -0.6168 11.4493 -171.1007 -166.9739 10.4761 -1.1097 179.7859 177.3202 -1.7842 179.815 -0.6503 -0.7239 178.8109 0.0444 -179.6778 179.147 -0.5753 -179.6738 0.0438 0.8394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:11,13,22,21,9,18,16,20,12,7,8,17,15,19,10,5,14,4,6,2,3,1/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:46OO1OCCCCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s4;s5;s6;s1s2s6;s10;s12s15;s10;s15;s3s17;s18s19;s1;s3;s5;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s13;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252295 0.000000 8.617959 8.506743 0.000000 4.184951 4.959300 4.867114 0.000000 2.809124 3.524825 6.067102 1.563251 0.000000 2.392749 2.494843 6.354684 2.626307 1.562393 0.000000 4.426917 5.429681 5.026162 1.546629 2.548452 2.981524 0.000000 2.861594 3.455424 6.465132 3.015025 2.555069 1.545556 2.513389 0.000000 4.212452 4.834143 5.280306 2.565618 2.963576 2.531474 1.529181 1.530135 0.000000 5.285126 5.495828 3.609228 1.527601 2.545710 3.286347 2.573035 3.868043 3.224371 0.000000 4.929693 6.038683 5.483629 1.548090 2.526952 3.940591 2.496549 4.336087 3.882631 2.453528 0.000000 3.482363 3.644245 6.375883 2.528523 1.507677 2.514866 3.883421 3.881240 4.332223 2.874820 3.063510 0.000000 3.696505 2.812454 5.756678 3.296585 2.590191 1.529789 3.781540 2.527144 3.110038 3.237722 4.734024 2.958132 0.000000 1.384837 1.206229 7.850089 3.928429 2.506086 1.543049 4.319795 2.485676 3.857001 4.684185 4.985055 3.000683 2.467503 0.000000 5.530518 5.355927 4.152065 2.536641 2.894442 3.639388 3.860396 4.656362 4.364228 1.423055 3.187818 2.445606 3.281443 4.775083 0.000000 4.766609 4.575141 5.617738 2.873711 2.490902 3.374917 4.354725 4.702558 4.849841 2.494319 3.337576 1.340565 3.271747 4.092374 1.467130 0.000000 6.414571 6.574714 2.316754 2.552651 3.795038 4.280277 2.940453 4.503973 3.454462 1.390391 3.331597 4.256680 4.033289 5.779648 2.429235 3.765158 0.000000 6.814467 6.348522 3.703910 3.826728 4.265113 4.816653 5.001855 5.795991 5.388957 2.443461 4.393017 3.696691 4.110275 5.929804 1.398391 2.490279 2.804883 0.000000 7.541964 7.389937 1.378701 3.837620 4.913080 5.308503 4.341987 5.674093 4.690132 2.417542 4.501729 5.063192 4.716585 6.753289 2.779898 4.246707 1.410811 2.397785 0.000000 7.739395 7.315031 2.469135 4.359558 5.128802 5.558501 5.219047 6.253813 5.545573 2.834130 4.958363 4.867553 4.775255 6.842888 2.437036 3.780234 2.457138 1.399552 1.397311 0.000000 1.450618 2.664903 10.037606 5.585789 4.163197 3.752451 5.847079 4.192431 5.605173 6.671032 6.192435 4.558673 4.882099 2.415176 6.784138 5.846200 7.839653 8.032512 8.932604 9.041773 0.000000 9.865504 9.550474 1.447560 6.198777 7.311284 7.557225 6.456019 7.762530 6.642049 4.832357 6.769075 7.441371 6.776911 9.004157 5.076965 6.521260 3.659510 4.268207 2.420762 2.871823 11.258541 0.000000 2.318069 3.730700 6.976676 2.167010 1.124447 2.167982 2.817956 2.805026 3.376148 3.471104 2.620344 2.149481 3.510443 2.612775 3.893453 3.332196 4.666092 5.286770 5.874596 6.156643 3.585560 8.271857 0.000000 5.533570 6.477480 4.419510 2.187360 3.512873 3.997226 1.107853 3.477035 2.173136 2.758255 2.784733 4.698614 4.574759 5.396705 4.168808 4.937107 2.623534 5.117300 3.979362 5.064036 6.949387 5.866697 3.828791 0.000000 4.212125 5.639581 6.044542 2.176036 2.856128 3.390421 1.108514 2.772897 2.165047 3.498842 2.618915 4.256962 4.500461 4.454862 4.693198 4.952502 3.970370 5.924025 5.380967 6.232844 5.535012 7.483727 2.669387 1.763095 0.000000 2.441064 3.705691 7.312995 3.393620 2.842957 2.185467 2.773942 1.109688 2.175584 4.549776 4.428129 4.233804 3.477567 2.640221 5.368910 5.249682 5.258278 6.612389 6.524920 7.134676 3.673811 8.662324 2.633243 3.775315 2.571060 0.000000 3.313334 3.430679 6.926951 4.036612 3.518750 2.187953 3.477205 1.106423 2.175528 4.684625 5.417967 4.692809 2.703931 2.764058 5.387258 5.456061 5.186726 6.396935 6.227755 6.786562 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7.743081 6.987525 8.077778 7.087900 5.147751 7.311720 7.575613 6.792612 9.121003 5.196319 6.574084 4.097914 4.223618 2.776411 2.872224 11.479040 1.107566 8.565185 6.548643 8.058279 9.016841 8.410929 7.664007 6.162609 7.376516 6.982972 8.372378 8.579262 7.321014 5.773933 6.840101 6.921558 4.499137 4.750956 2.381962 12.140525 11.584292 11.831449 0.000000 10.465528 10.196650 2.133020 6.550176 7.697073 8.230506 7.037084 8.593369 7.511675 5.140442 6.871734 7.654870 7.542588 9.639784 5.198469 6.593101 4.088957 4.225673 2.774628 2.872757 11.858443 1.107587 8.602975 6.462380 8.007753 9.400058 9.125682 8.099327 6.766730 6.845720 6.358409 7.945292 8.669139 8.260157 6.553507 7.557581 6.905445 4.482052 4.759271 2.385908 12.400682 11.953944 12.353215 1.809006 0.000000 10.850799 10.567534 2.048606 7.014278 8.226858 8.517667 7.126031 8.589632 7.358840 5.726212 7.543668 8.469007 7.793525 9.997697 6.120887 7.580115 4.429319 5.363146 3.329980 3.960122 12.281526 1.099920 9.121928 6.435286 8.122908 9.431648 8.981600 7.739213 6.527425 7.760050 6.973736 8.549274 9.533975 8.346622 6.715673 8.021102 8.062797 4.452715 6.056552 3.685329 12.833876 12.508157 12.655972 1.805052 1.805013 0.000000 0.6034909 0.1673684 0.1595450 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= 259 260 260 260 261 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 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= 16290 NPrTT= 82344 LenC2= 14527 LenP2D= 46539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.85D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 259 259 259 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.364515394443 -962.425790219528 -0.061274825085 -962.686658236373 -0.260868016844 -961.669472425252 1.017185811121 -962.685989548907 -1.016517123655 -962.799375174448 -0.113385625541 -962.800768555061 -0.001393380613 -962.800948282968 -0.000179727907 -962.801002145686 -0.000053862718 -962.801007533640 -0.000005387954 -962.801336220558 -0.000328686918 -962.801337097034 -0.000000876476 -962.801336797644 0.000000299390 -962.801337249393 -0.000000451749 -962.801337264579 -0.000000015186 -962.801337265940 -0.000000001361 -962.801337266244 -0.000000000304 -962.801337266311 -0.000000000067 -962.801337266324 -0.000000000013 -962.801337266 19 9.589899686972e+02 -6.083067459348e+03 2.241819571204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.72537098e-01 -2.00160949e-01 3.41592482e-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 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 -0.005982632 -0.012990676 0.013999662 0.018033941 0.045720212 -0.049786663 -0.005663552 -0.009830854 -0.001492777 0.002591920 -0.003092825 0.003801649 0.001108479 -0.006447009 0.012534090 0.012440185 0.006000675 -0.010650896 -0.003684374 -0.003928684 0.001984994 0.005168364 -0.008730669 -0.000179526 -0.003747754 -0.006140417 -0.005915117 0.005348579 -0.004815629 -0.001151941 -0.001452655 0.005226825 0.004127320 0.019373702 -0.007698972 0.007408545 -0.008921616 0.004409859 -0.005085042 -0.024872705 -0.038098196 0.037805905 0.008403876 0.005695835 0.004575033 -0.018878107 0.006576915 -0.001277793 0.001850369 0.004954117 0.000836669 -0.002325827 0.006199594 0.000958296 0.003821320 -0.011589558 0.002461078 -0.003650452 0.003695380 -0.001619388 0.002769437 -0.002596392 0.003782365 -0.000398160 -0.013413495 0.000690851 -0.007151569 0.002276792 -0.006689852 0.001487786 -0.000017040 0.001384341 0.001347204 0.001512488 -0.000027582 -0.002664801 0.000735665 0.000742209 -0.000287809 0.001845997 -0.001560307 0.000745510 -0.000573173 0.000244618 0.000872817 -0.000931329 0.000891706 -0.000365853 0.004443148 0.001107276 -0.005521041 -0.004183784 0.000072350 0.007513941 -0.004058370 0.002199071 0.004136484 0.007462071 0.001170829 0.004035815 -0.002659264 -0.003491762 -0.001744372 -0.000865387 -0.001067947 0.000812905 0.001602445 0.000851224 0.001572949 0.006279572 -0.000612144 -0.002602071 -0.001339031 -0.001220941 0.001077448 0.004158306 -0.000082807 -0.006188291 0.002689054 -0.002754170 0.006870416 0.000820035 0.001772894 0.004370320 0.005779151 0.000141090 0.005915868 0.000656382 -0.003847252 -0.002321371 0.005754362 -0.006945743 -0.006199297 0.006332132 0.002867566 -0.007045323 0.003173742 -0.002951982 0.049786663 0.009441302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.814474256198 -962.814485483641 -0.000011227444 -962.814485217950 0.000000265691 -962.814485553261 -0.000000335311 -962.814485577894 -0.000000024633 -962.814485581135 -0.000000003241 -962.814485581374 -0.000000000240 -962.814485581419 -0.000000000044 -962.814485581428 -0.000000000009 -962.814485581 9 9.579359716850e+02 -6.025450757862e+03 2.213658412797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 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 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 -18.801905 -18.790972 -18.754319 -10.017475 -9.960830 -9.950226 -9.948208 -9.924597 -9.915979 -9.909827 -9.905052 -9.903162 -9.902367 -9.902290 -9.895691 -9.895470 -9.893860 -9.892356 -9.888678 -9.888068 -9.876782 -9.867370 -1.001638 -0.965861 -0.923036 -0.792395 -0.762220 -0.722722 -0.716333 -0.685734 -0.665947 -0.664233 -0.650950 -0.628797 -0.603579 -0.600852 -0.565265 -0.554209 -0.536149 -0.530194 -0.500046 -0.484315 -0.472808 -0.453964 -0.444054 -0.439120 -0.421622 -0.419532 -0.411574 -0.406253 -0.403450 -0.394037 -0.388056 -0.380119 -0.378142 -0.376042 -0.366498 -0.360234 -0.352602 -0.348614 -0.341156 -0.336323 -0.327488 -0.326191 -0.319207 -0.315042 -0.307836 -0.303847 -0.295348 -0.289864 -0.286083 -0.282818 -0.276259 -0.272345 -0.265037 -0.252647 -0.251510 -0.229624 -0.218765 -0.213539 -0.173254 -0.052476 -0.041754 -0.033505 0.022257 0.039929 0.045283 0.079834 0.085592 0.091046 0.101013 0.102041 0.108374 0.112690 0.120374 0.121287 0.125994 0.134241 0.138484 0.140077 0.147372 0.149789 0.154615 0.156908 0.158693 0.166345 0.168522 0.171170 0.173988 0.176471 0.181911 0.183490 0.185473 0.191499 0.194679 0.198469 0.204035 0.210876 0.214435 0.218410 0.222351 0.230906 0.232856 0.235986 0.238670 0.245450 0.246985 0.253790 0.256347 0.269367 0.272701 0.277204 0.284310 0.289736 0.297544 0.301219 0.305578 0.313633 0.320305 0.324467 0.338080 0.341165 0.342543 0.353246 0.360003 0.366343 0.367495 0.375288 0.382198 0.391132 0.394509 0.399796 0.400672 0.406968 0.415818 0.424101 0.426468 0.433327 0.440229 0.450009 0.457736 0.460360 0.472888 0.477369 0.482476 0.486080 0.503923 0.511538 0.521636 0.527452 0.545236 0.557409 0.568850 0.572335 0.576604 0.583561 0.594772 0.614851 0.618897 0.624599 0.629592 0.645386 0.663066 0.672083 0.691271 0.714726 0.726292 0.745368 0.773275 0.785407 0.791871 0.798890 0.803668 0.832269 0.838719 0.855446 0.859892 0.863112 0.880296 0.887327 0.898491 0.923801 0.944054 0.945532 0.949374 0.975144 0.991691 1.002315 1.015758 1.021390 1.038206 1.045070 1.049267 1.055911 1.059979 1.072439 1.087142 1.094320 1.097344 1.103169 1.123371 1.130690 1.139349 1.158276 1.175038 1.179981 1.183924 1.210231 1.223375 1.237550 1.252690 1.271200 1.284107 1.306836 1.341078 1.363116 1.368749 1.413281 1.421646 1.468743 1.474575 1.508287 1.530288 1.692948 1.772052 1.797301 22.331566 22.442203 22.510590 22.513743 22.524811 22.573167 22.578017 22.609273 22.630862 22.643516 22.678710 22.692830 22.700259 22.722243 22.737772 22.748074 22.763832 22.772101 22.817895 41.521927 41.562852 41.571875 29.115893 29.116478 29.116635 15.955560 15.956243 15.958304 15.958488 15.958197 15.958854 15.953404 15.957128 15.953857 15.953766 15.953896 15.953767 15.952513 15.955332 15.957047 15.956880 15.957280 15.955638 15.955428 2.483886 2.539471 2.825101 1.398972 1.443606 1.496285 1.453965 1.545953 1.625966 1.571181 1.585569 1.596677 1.404520 1.481757 1.420171 1.505003 1.581658 1.468927 1.369035 1.646724 1.582729 1.318333 1.201814 1.218837 1.264513 1.276099 1.157502 1.706804 1.157115 1.281763 1.341461 1.168089 1.533926 1.215103 1.278895 1.285845 1.144604 1.272982 1.359156 1.243010 1.201407 1.257141 1.311080 1.358711 1.414897 1.599703 1.361910 1.495670 1.431748 1.622966 1.619821 1.438899 1.471420 1.534788 2.241625 1.451019 2.002205 1.667912 1.521470 1.518400 2.305402 1.405818 1.586085 1.865302 1.900938 1.198544 1.293834 1.178362 1.118564 1.400798 1.328738 1.258274 1.177895 1.248693 1.171776 1.278472 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13240 0.85928 0.94941 0.89888 1.00316 1.23442 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0.51572 0.24322 0.51337 0.25684 0.51001 0.24951 0.51008 0.24946 0.51172 0.26731 0.51171 0.26781 0.51317 0.24281 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 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 -0.287631 -0.221955 -0.268000 0.130322 -0.220235 0.236439 -0.476021 -0.459689 -0.425588 0.361583 -0.754580 -0.259386 -0.757975 0.160174 0.381741 -0.441859 -0.571310 -0.467632 0.308420 -0.394648 -0.503418 -0.536313 0.238565 0.204522 0.198787 0.222946 0.209272 0.197445 0.229034 0.245916 0.219709 0.208602 0.224812 0.224243 0.233986 0.246368 0.229360 0.261832 0.234899 0.241063 0.229786 0.240486 0.240457 0.220972 0.220478 0.244020 0.00000 -4.20472575e-01 -1.64160121e-01 4.17909985e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0687 -0.4173 1.0622 1.5635 -105.4999 -128.1318 -136.7272 -8.7407 13.4206 2.9530 17.9531 -4.6789 -13.2742 -8.7407 13.4206 2.9530 -53.1218 22.7798 0.7239 -8.6513 16.7463 -1.2386 -15.6585 -9.6358 7.5598 20.8684 -5348.1864 -1435.7815 -1141.4970 -79.5328 345.1326 -27.2952 3.9454 -2.8445 -4.3906 -1426.0215 -1366.3373 -457.4673 49.8964 9.2594 -26.8755 0 -962.8144856 3.331E-9 2.214E-5 13.3476607,-3.4786111,-9.8690496,-6.4985305,9.9779091,2.1955105 C01 [X(C19H24O3)] -0.4204726 -0.1641601 0.41791 @ -0.000047018 -0.000000898 -0.000020436 0.000001135 0.000049254 -0.000029808 0.000000856 -0.000008446 -0.000018278 0.000012765 -0.000029060 0.000019709 -0.000004775 -0.000040149 -0.000041495 -0.000120211 0.000014722 0.000016302 -0.000015760 -0.000014126 -0.000014159 0.000007582 -0.000007199 -0.000016920 0.000017539 0.000004592 -0.000002123 -0.000038103 0.000002764 -0.000018674 0.000002940 -0.000018500 -0.000010749 -0.000013412 0.000017454 0.000012721 0.000024483 0.000010882 0.000041904 0.000097677 -0.000024605 0.000075557 -0.000051919 -0.000026585 -0.000020513 0.000030758 0.000009931 0.000016730 0.000018909 0.000036872 -0.000002881 0.000010917 0.000003549 0.000014876 -0.000010073 -0.000025286 -0.000015398 0.000024502 0.000018918 0.000024200 -0.000003841 0.000025389 0.000015653 0.000005031 -0.000014828 -0.000004044 0.000005882 0.000011312 0.000003639 0.000009140 -0.000005197 -0.000010219 0.000006928 -0.000002770 -0.000006974 0.000005371 0.000000778 0.000001381 0.000014457 0.000014544 -0.000007861 0.000000306 0.000005648 -0.000009056 0.000003839 -0.000002157 -0.000003503 -0.000008803 -0.000006145 -0.000000722 -0.000009372 -0.000022512 -0.000009717 0.000009541 -0.000018422 -0.000002189 0.000002559 -0.000009651 0.000018576 0.000014409 0.000010432 -0.000012077 0.000005642 0.000026924 -0.000001729 -0.000003833 0.000028177 0.000015366 -0.000017278 -0.000002847 0.000009723 -0.000004155 -0.000021755 -0.000012279 -0.000007798 -0.000001110 0.000007009 0.000004268 0.000001936 -0.000003884 0.000002050 0.000002421 0.000015478 -0.000003843 0.000017128 0.000014310 0.000006801 -0.000002638 0.000003979 0.000006950 0.000004392 -0.000019440 -0.000000315 -0.000000194 0.000003316 0.000007272 -0.000012941 -0.000015300 276.20149999999984 AuxInfo=1/0/N:11,13,22,21,9,18,16,20,12,7,8,17,15,19,10,5,14,4,6,2,3,1/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:46OO1OCCCCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s4;s5;s6;s1s2s6;s10;s12s15;s10;s15;s3s17;s18s19;s1;s3;s5;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s13;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271767 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:11,13,22,21,9,18,16,20,12,7,8,17,15,19,10,5,14,4,6,2,3,1/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:46OO1OCCCCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s4;s5;s6;s1s2s6;s10;s12s15;s10;s15;s3s17;s18s19;s1;s3;s5;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s13;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27832.inp" -scrdir="/scratch/" chk=000271767-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 000271767 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 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000046 0.035576 0.009280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.411402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1891.0418867864 268 624 268 81 81 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 0 276.20149999999984 AuxInfo=1/0/N:11,13,22,21,9,18,16,20,12,7,8,17,15,19,10,5,14,4,6,2,3,1/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:46OO1OCCCCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s4;s5;s6;s1s2s6;s10;s12s15;s10;s15;s3s17;s18s19;s1;s3;s5;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s13;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319245 0.000000 8.844071 8.695323 0.000000 4.261819 5.029251 4.968843 0.000000 2.869727 3.596395 6.188477 1.572254 0.000000 2.440540 2.500592 6.556251 2.677246 1.598336 0.000000 4.513002 5.481678 5.167508 1.555739 2.559801 3.019792 0.000000 2.938428 3.484628 6.684570 3.044519 2.579130 1.567403 2.524385 0.000000 4.306293 4.872195 5.498146 2.602515 2.996667 2.574503 1.541088 1.542157 0.000000 5.384175 5.582213 3.691811 1.543564 2.571135 3.371523 2.609150 3.947164 3.309791 0.000000 4.975940 6.121974 5.570093 1.566025 2.537958 3.991890 2.508606 4.354907 3.916795 2.481168 0.000000 3.508498 3.729942 6.491271 2.551849 1.518646 2.561225 3.911139 3.925909 4.390573 2.908701 3.085429 0.000000 3.758292 2.798058 5.968131 3.357368 2.640138 1.548013 3.818640 2.555022 3.148257 3.340771 4.815661 3.046010 0.000000 1.406010 1.251746 8.047589 3.972678 2.542527 1.540861 4.353383 2.507742 3.894369 4.760112 5.022830 3.043435 2.490969 0.000000 5.627803 5.482046 4.233632 2.553719 2.926469 3.755991 3.905907 4.771518 4.481529 1.437459 3.187403 2.474710 3.454930 4.881627 0.000000 4.826676 4.686321 5.701687 2.895685 2.515505 3.456880 4.391285 4.782633 4.935378 2.513998 3.356132 1.364633 3.404062 4.172028 1.469532 0.000000 6.551005 6.674201 2.381068 2.591921 3.843288 4.390114 3.013187 4.620401 3.579782 1.404910 3.377616 4.305192 4.146041 5.881329 2.447311 3.790520 0.000000 6.953090 6.531182 3.752591 3.853421 4.322399 4.980901 5.064574 5.965194 5.549711 2.461031 4.380873 3.748720 4.350429 6.091015 1.414562 2.510039 2.807608 0.000000 7.717648 7.551051 1.405526 3.892545 4.992820 5.474017 4.429574 5.848384 4.861143 2.459665 4.538634 5.143538 4.911607 6.913551 2.832231 4.300999 1.419824 2.428725 0.000000 7.906561 7.503098 2.497535 4.399881 5.200463 5.738395 5.299739 6.446283 5.730292 2.862880 4.960820 4.933358 5.016780 7.019340 2.470152 3.814150 2.460502 1.412197 1.414531 0.000000 1.481270 2.710295 10.282920 5.705755 4.265318 3.807578 5.973937 4.279476 5.717617 6.799046 6.298408 4.622102 4.933184 2.442512 6.903986 5.933332 8.000997 8.188358 9.128353 9.225182 0.000000 10.099869 9.759285 1.464153 6.296921 7.431086 7.777182 6.609108 8.015309 6.892887 4.909220 6.836914 7.544087 7.019840 9.220749 5.143112 6.585314 3.723070 4.297636 2.452347 2.887212 11.507616 0.000000 2.367804 3.803872 7.073884 2.156754 1.108526 2.165180 2.803511 2.784717 3.367878 3.476293 2.610671 2.148804 3.528780 2.628357 3.899568 3.342746 4.695344 5.312727 5.926587 6.196202 3.707622 8.365137 0.000000 5.616155 6.533739 4.572269 2.196200 3.525519 4.045543 1.106260 3.495737 2.194461 2.802059 2.791517 4.731596 4.630717 5.435483 4.220276 4.979353 2.712441 5.181301 4.072667 5.147667 7.072795 6.033225 3.810040 0.000000 4.256143 5.664386 6.184292 2.162194 2.831409 3.390642 1.109830 2.749510 2.160744 3.515951 2.594758 4.241846 4.509493 4.447813 4.704405 4.950880 4.036770 5.952295 5.455809 6.287518 5.634510 7.631143 2.620518 1.767150 0.000000 2.522249 3.761336 7.496222 3.388714 2.839864 2.195256 2.760107 1.106974 2.172675 4.590741 4.397226 4.243337 3.501465 2.663915 5.434902 5.289061 5.341074 6.725892 6.655038 7.273009 3.787811 8.873897 2.591500 3.760500 2.519660 0.000000 3.369619 3.423155 7.183102 4.069762 3.540520 2.191290 3.494081 1.107555 2.191239 4.775318 5.441918 4.738265 2.715932 2.767944 5.524230 5.546566 5.320870 6.605687 6.437026 7.025260 4.488394 8.452880 3.787289 4.353345 3.755795 1.785300 0.000000 4.932787 5.635708 6.011413 3.546182 4.006041 3.527854 2.178412 2.174435 1.107325 4.282633 4.675417 5.450569 4.117086 4.676505 5.531402 6.029594 4.335482 6.549656 5.588558 6.597228 6.256542 7.414434 4.199186 2.509733 2.480389 2.494233 2.510118 0.000000 4.977880 5.074731 4.736202 2.906347 3.398783 2.852768 2.191493 2.193764 1.106189 3.064228 4.353412 4.568779 2.839651 4.279972 4.174753 4.848213 3.072086 5.030998 4.171184 5.052884 6.379290 6.063753 4.045236 2.549050 3.089340 3.098203 2.534282 1.774611 0.000000 5.263381 6.245017 5.829161 2.223936 2.810648 4.376863 3.493737 5.057786 4.786029 2.708326 1.102848 2.771318 5.065419 5.260266 2.892008 2.819046 3.748253 4.000312 4.671323 4.784138 6.482483 6.952722 2.962183 3.801463 3.639910 5.149313 6.118956 5.641907 5.109452 0.000000 5.977995 7.100439 5.100708 2.203434 3.509273 4.835837 2.732387 4.993763 4.236157 2.736353 1.105400 4.085018 5.531947 5.994920 3.620988 4.127775 3.180146 4.585398 4.270325 4.878342 7.328522 6.364057 3.637611 2.555916 2.886915 5.073930 6.052396 4.849659 4.588065 1.789501 0.000000 4.613302 6.139388 6.579459 2.208270 2.756569 4.161773 2.741555 4.365020 4.119935 3.461771 1.106812 3.469160 5.267795 4.966761 4.160313 4.071861 4.364626 5.423059 5.596881 6.053736 5.842169 7.886077 2.359043 3.162669 2.355723 4.126483 5.471916 4.744696 4.791945 1.790473 1.793799 0.000000 3.236721 3.467984 7.572403 3.524051 2.254057 3.043356 4.781430 4.457062 5.185999 4.005855 3.874824 1.097690 3.629694 2.957871 3.473903 2.141102 5.402841 4.638070 6.212361 5.906210 4.057357 8.589096 2.479132 5.674864 4.942320 4.616252 5.188078 6.202954 5.453394 3.466870 4.934116 4.030108 0.000000 4.030914 2.673448 6.637329 4.337580 3.586475 2.184475 4.541415 2.781637 3.547417 4.360295 5.827435 4.048003 1.103982 2.702330 4.513218 4.456979 5.007005 5.291699 5.710869 5.855115 5.026039 7.639617 4.333495 5.344225 5.178962 3.733454 2.481358 4.327727 3.192418 6.136838 6.524674 6.203313 4.481181 0.000000 4.614186 3.893496 4.911569 3.086121 2.919148 2.200719 3.459130 2.821207 2.831769 2.713502 4.602951 3.415808 1.100849 3.469246 3.033576 3.456581 3.234591 3.775334 3.936046 4.189009 5.895603 5.975311 3.916876 4.058578 4.353973 3.864714 3.059336 3.800198 2.205038 4.921893 5.130453 5.219564 4.229303 1.792273 0.000000 4.049736 2.776613 6.233844 3.765874 2.896878 2.201044 4.569630 3.525040 4.140781 3.547313 5.056470 2.713789 1.101181 2.749932 3.196610 2.872267 4.487454 3.966350 5.055576 4.848381 5.074588 7.147181 3.823938 5.365031 5.243809 4.357043 3.738019 5.159125 3.823721 5.066549 5.837864 5.571916 3.163168 1.778640 1.783386 0.000000 5.517730 5.167405 6.314190 3.975838 3.519088 4.368093 5.485475 5.782977 6.011614 3.486902 4.258706 2.141863 4.173918 4.855305 2.207346 1.097874 4.650293 2.728503 4.914460 4.137452 6.451223 7.013575 4.247320 6.046001 6.019851 6.279089 6.485542 7.110970 5.877956 3.529298 4.992858 4.943829 2.477480 5.144933 4.294806 3.415816 0.000000 6.768707 7.087195 2.528240 2.846734 4.236200 4.675697 2.681679 4.534076 3.226825 2.187642 3.595601 4.996228 4.598866 6.206455 3.455590 4.695897 1.093507 3.900022 2.151614 3.428635 8.246814 3.989625 4.943313 2.056127 3.674807 5.183403 5.208264 3.744723 2.785979 4.222607 3.211909 4.435586 6.080229 5.348537 3.674841 5.146340 5.628505 0.000000 7.391411 6.787727 4.656762 4.719611 4.943007 5.583039 6.030555 6.733505 6.484410 3.452211 5.147802 4.065457 4.879223 6.500186 2.169871 2.719351 3.904576 1.097002 3.422899 2.169993 8.507320 4.960383 5.903655 6.222762 6.866005 7.480257 7.334903 7.518843 5.978394 4.586646 5.438318 6.141062 4.766865 5.773404 4.467083 4.267836 2.480598 4.996991 0.000000 8.921671 8.376665 2.795454 5.492591 6.256644 6.743875 6.370411 7.472095 6.751297 3.956593 5.997073 5.887175 5.902447 7.982604 3.454628 4.684572 3.460594 2.175837 2.194820 1.093790 10.208062 2.591602 7.261588 6.165165 7.367019 8.330796 7.991594 7.586626 6.007565 5.753737 5.861359 7.097233 6.804924 6.666906 5.077370 5.654248 4.820725 4.336977 2.493794 0.000000 2.058622 3.777720 10.808832 6.030993 4.708775 4.497958 6.211440 4.781723 6.117887 7.273887 6.403424 5.150194 5.783371 3.323749 7.468689 6.503791 8.472931 8.808620 9.672902 9.835514 1.099260 12.084002 3.928295 7.275006 5.684976 4.071727 5.096597 6.559903 6.909729 6.621697 7.402672 5.774133 4.580149 5.952235 6.670321 5.978710 7.044732 8.647033 9.165060 10.850148 0.000000 2.133378 2.681743 10.520633 6.035883 4.503776 4.168402 6.550432 4.961975 6.373918 6.985272 6.571790 4.489284 5.101658 2.731795 6.861274 5.725908 8.264513 8.072838 9.288827 9.217074 1.103155 11.667379 4.062280 7.648042 6.304980 4.626450 5.195283 7.034695 6.930343 6.574068 7.650727 6.200754 3.719487 5.244606 6.116087 5.002392 6.066238 8.643102 8.251474 10.148282 1.817282 0.000000 2.131501 2.705738 10.701684 6.343301 4.938568 4.148490 6.447104 4.419889 5.936321 7.378634 7.104974 5.393481 5.112709 2.737701 7.535242 6.653753 8.495085 8.775630 9.607108 9.747218 1.103207 11.919169 4.496995 7.541005 6.156542 3.984392 4.354827 6.369549 6.545995 7.366883 8.098923 6.689501 4.906832 4.964093 6.106180 5.340283 7.189519 8.689023 9.111945 10.712961 1.816900 1.794994 0.000000 10.119525 9.525336 2.133250 6.604052 7.558574 7.743081 6.987525 8.077779 7.087900 5.147751 7.311720 7.575613 6.792612 9.121003 5.196319 6.574083 4.097915 4.223619 2.776411 2.872224 11.479041 1.107566 8.565186 6.548643 8.058279 9.016842 8.410930 7.664008 6.162610 7.376516 6.982972 8.372379 8.579262 7.321015 5.773934 6.840102 6.921559 4.499137 4.750955 2.381962 12.140526 11.584292 11.831450 0.000000 10.465528 10.196650 2.133020 6.550176 7.697072 8.230506 7.037084 8.593369 7.511675 5.140441 6.871734 7.654870 7.542587 9.639783 5.198469 6.593100 4.088957 4.225673 2.774628 2.872756 11.858443 1.107586 8.602975 6.462380 8.007752 9.400058 9.125682 8.099328 6.766730 6.845720 6.358409 7.945293 8.669138 8.260157 6.553507 7.557580 6.905445 4.482052 4.759271 2.385908 12.400682 11.953944 12.353215 1.809005 0.000000 10.850800 10.567534 2.048606 7.014278 8.226858 8.517667 7.126032 8.589633 7.358840 5.726213 7.543668 8.469007 7.793525 9.997698 6.120887 7.580114 4.429320 5.363147 3.329979 3.960122 12.281527 1.099921 9.121928 6.435286 8.122907 9.431648 8.981600 7.739214 6.527425 7.760051 6.973736 8.549275 9.533975 8.346623 6.715674 8.021102 8.062797 4.452715 6.056552 3.685330 12.833877 12.508157 12.655972 1.805052 1.805013 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:11,13,22,21,9,18,16,20,12,7,8,17,15,19,10,5,14,4,6,2,3,1/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:46OO1OCCCCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s4;s5;s6;s1s2s6;s10;s12s15;s10;s15;s3s17;s18s19;s1;s3;s5;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s13;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6034909 0.1673684 0.1595450 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= 16290 NPrTT= 82344 LenC2= 14527 LenP2D= 46539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.85D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 256 256 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.392292077334 -962.408643298127 -0.016351220793 -962.658358161852 -0.249714863725 -961.709902552752 0.948455609101 -962.719965763059 -1.010063210307 -962.809516241146 -0.089550478087 -962.813881420922 -0.004365179776 -962.814114524243 -0.000233103321 -962.814153778174 -0.000039253931 -962.814158331665 -0.000004553492 -962.814406984302 -0.000248652636 -962.814407737765 -0.000000753464 -962.814407519643 0.000000218122 -962.814408237467 -0.000000717824 -962.814408284344 -0.000000046877 -962.814408287823 -0.000000003479 -962.814408288164 -0.000000000341 -962.814408288206 -0.000000000042 -962.814408288236 -0.000000000030 -962.814408288 19 9.579364019000e+02 -6.025451165926e+03 2.213658468951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420977. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 5.92D+02 1.77D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.68D+02 2.86D+00. 138 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 6.29D-01 6.24D-02. 138 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 2.46D-04 1.24D-03. 75 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.68D-08 1.26D-05. 6 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.97D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.61D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 635 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.557 4.291 193.882 -22.902 1.956 159.124 510.828 21.820 382.401 -66.043 14.763 280.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5764.400S 2018-03-15T12:48:22.000+01:00 -18.80191 -18.79097 -18.75431 -10.01747 -9.96083 -9.95022 -9.94821 -9.92459 -9.91598 -9.90982 -9.90505 -9.90316 -9.90237 -9.90229 -9.89569 -9.89547 -9.89386 -9.89235 -9.88867 -9.88806 -9.87679 -9.86737 -1.00164 -0.96586 -0.92303 -0.79239 -0.76222 -0.72272 -0.71633 -0.68573 -0.66595 -0.66424 -0.65095 -0.62880 -0.60358 -0.60085 -0.56526 -0.55421 -0.53615 -0.53019 -0.50005 -0.48431 -0.47281 -0.45396 -0.44405 -0.43911 -0.42162 -0.41953 -0.41157 -0.40625 -0.40345 -0.39404 -0.38805 -0.38012 -0.37814 -0.37604 -0.36650 -0.36024 -0.35260 -0.34861 -0.34116 -0.33632 -0.32749 -0.32619 -0.31921 -0.31505 -0.30784 -0.30385 -0.29535 -0.28987 -0.28608 -0.28282 -0.27626 -0.27235 -0.26504 -0.25265 -0.25151 -0.22962 -0.21876 -0.21354 -0.17326 -0.05248 -0.04175 -0.03351 0.02226 0.03993 0.04528 0.07985 0.08559 0.09105 0.10101 0.10205 0.10838 0.11269 0.12038 0.12129 0.12599 0.13424 0.13849 0.14008 0.14737 0.14979 0.15462 0.15691 0.15870 0.16634 0.16852 0.17117 0.17399 0.17647 0.18191 0.18349 0.18547 0.19150 0.19468 0.19848 0.20404 0.21087 0.21444 0.21842 0.22235 0.23091 0.23286 0.23599 0.23868 0.24546 0.24699 0.25379 0.25634 0.26937 0.27271 0.27721 0.28432 0.28974 0.29755 0.30122 0.30559 0.31363 0.32031 0.32447 0.33810 0.34117 0.34254 0.35325 0.36001 0.36635 0.36750 0.37529 0.38220 0.39113 0.39451 0.39980 0.40068 0.40697 0.41582 0.42410 0.42647 0.43333 0.44024 0.45002 0.45774 0.46038 0.47290 0.47738 0.48249 0.48609 0.50393 0.51154 0.52166 0.52746 0.54525 0.55743 0.56886 0.57233 0.57663 0.58356 0.59477 0.61486 0.61891 0.62461 0.62961 0.64541 0.66309 0.67209 0.69128 0.71473 0.72630 0.74538 0.77328 0.78541 0.79187 0.79889 0.80367 0.83229 0.83872 0.85546 0.85990 0.86312 0.88031 0.88732 0.89849 0.92381 0.94406 0.94554 0.94937 0.97515 0.99170 1.00232 1.01577 1.02141 1.03821 1.04507 1.04926 1.05591 1.05999 1.07244 1.08714 1.09433 1.09734 1.10317 1.12337 1.13069 1.13935 1.15828 1.17503 1.17998 1.18393 1.21023 1.22337 1.23756 1.25269 1.27120 1.28411 1.30684 1.34108 1.36312 1.36875 1.41328 1.42164 1.46875 1.47458 1.50829 1.53028 1.69295 1.77205 1.79730 22.33157 22.44221 22.51059 22.51374 22.52481 22.57317 22.57802 22.60928 22.63087 22.64352 22.67871 22.69284 22.70027 22.72225 22.73777 22.74808 22.76383 22.77210 22.81790 41.52193 41.56285 41.57188 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 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 -0.287631 -0.221952 -0.268004 0.130345 -0.220126 0.236718 -0.475895 -0.459867 -0.425601 0.361484 -0.754618 -0.259423 -0.757975 0.160184 0.381769 -0.441816 -0.571402 -0.467623 0.308413 -0.394625 -0.503409 -0.536292 0.238542 0.204494 0.198722 0.222948 0.209297 0.197441 0.229009 0.245922 0.219704 0.208609 0.224820 0.224227 0.233955 0.246352 0.229335 0.261835 0.234902 0.241054 0.229785 0.240483 0.240458 0.220961 0.220474 0.244015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.287631 -0.221952 -0.268004 0.130345 0.018417 0.236718 -0.072678 -0.027622 0.000849 0.361484 -0.080383 -0.034604 -0.053442 0.160184 0.381769 -0.212481 -0.309567 -0.232720 0.308413 -0.153571 0.207317 0.149158 0.00000 4.15133281e-01 1.49870445e-01 4.28587123e-01 2.94556653e+02 4.29114980e+00 1.93882027e+02 -2.29015012e+01 1.95550229e+00 1.59123763e+02 -18.6088 -11.2635 -0.0010 -0.0007 0.0005 2.4250 31.1561 36.6431 56.0243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8560 36.5085 55.9837 86.1441 88.9579 100.3827 103.2999 157.0670 168.7883 178.0237 197.5064 207.5107 219.5138 241.7813 249.7293 253.5415 269.9900 275.9832 299.0007 305.3593 317.8655 332.3413 347.8410 381.7600 393.4576 412.6373 437.1080 445.5053 473.0753 499.2295 522.3100 534.3813 540.3421 569.0236 624.6652 664.1419 665.2339 684.9860 697.1652 713.5026 771.2800 783.4138 801.8021 823.5239 824.6162 838.6249 861.1668 867.4178 889.8852 898.7411 930.1963 936.2779 946.9032 949.8260 971.3238 977.5842 1004.5607 1007.6171 1026.0767 1031.5379 1060.2301 1073.0667 1084.9988 1098.1456 1112.6971 1113.5886 1135.8698 1141.1350 1148.6866 1154.5327 1161.7745 1167.8504 1176.8594 1200.1272 1207.7635 1218.9128 1238.2154 1245.6071 1268.5025 1287.1864 1310.7554 1325.4292 1333.3818 1339.7512 1349.9424 1368.2179 1382.8405 1394.3612 1397.5741 1422.1231 1425.8355 1439.6327 1450.6654 1460.9545 1464.4455 1466.2598 1466.3224 1468.0555 1472.7929 1473.9578 1476.5893 1483.6349 1487.6880 1491.8045 1565.1633 1618.7236 1627.3683 1642.6663 2958.2874 2969.2838 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