Gaussian 09 GINC-KIMIK2034 CBGUSER 000297735 EM64L-G09RevD.01 21-Apr-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 244.20269999999988 0 1 AuxInfo=1/0/N:20,14,15,16,17,9,10,11,12,6,7,8,19,13,3,4,5,18,2,1/E:(2,3)(4,5)(6,7,8)(10,11,12)(15,16,17)/CRV:2.3,3.3,4.3,5.3,13.3,14.3,18.3,20.1/rA:44O1CCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s12;s13;s13;s14;s15;s16s17;s1s18;s19;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16906.inp" -scrdir="/scratch/" chk=000297735.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 000297735 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 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 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 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 (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 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 19 6 7 8 12 6 9 10 21 7 9 11 22 8 10 11 23 24 25 26 27 28 29 30 31 32 33 34 35 13 36 37 14 15 16 38 17 39 18 40 18 41 19 20 42 43 44 1.215 1.5483 1.5534 1.5486 1.5551 1.5438 1.5439 1.5441 1.1128 1.5438 1.5438 1.5439 1.1128 1.544 1.5441 1.5439 1.1127 1.1028 1.105 1.1032 1.1033 1.1048 1.1027 1.1036 1.1034 1.1038 1.1034 1.1036 1.1033 1.5007 1.1098 1.1095 1.4062 1.4053 1.3947 1.0884 1.3936 1.0887 1.4022 1.09 1.4061 1.0952 1.4922 1.5037 1.097 1.097 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 A93 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 24 2 2 2 4 4 26 2 2 2 5 5 28 3 3 3 4 4 30 3 3 3 5 5 32 4 4 4 5 5 34 2 2 2 13 13 36 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 18 19 19 19 42 42 43 2 2 2 2 2 2 3 3 3 3 3 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 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 7 8 12 8 12 12 9 10 21 10 21 21 9 11 22 11 22 22 10 11 23 11 23 23 3 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 5 34 35 34 35 35 13 36 37 36 37 37 14 15 15 16 38 38 17 39 39 18 40 40 18 41 41 17 19 19 18 20 20 42 43 44 43 44 44 108.9012 109.1194 110.8888 108.8943 108.111 110.8771 109.6142 109.4849 109.2764 109.4841 109.4895 109.4781 109.5026 109.5025 109.2887 109.5572 109.4893 109.4866 109.4864 109.6113 109.2836 109.4863 109.4791 109.4806 109.888 110.4327 110.1847 110.1664 109.8261 106.2849 109.8996 110.3753 110.3513 109.9161 109.9018 106.3393 109.8807 110.1345 110.4164 109.8232 110.169 106.3611 109.3718 110.2694 110.3018 110.2761 110.3268 106.2617 109.4127 110.2411 110.2949 110.2714 110.3056 106.2802 109.371 110.2597 110.3245 110.2621 110.3183 106.2721 114.3044 108.77 108.8081 109.8124 109.8794 104.8301 120.3854 120.4451 119.1585 120.476 119.7955 119.7285 120.2332 120.0043 119.7626 120.3935 119.1653 120.4412 120.6177 120.4674 118.9149 119.1195 123.0441 117.8364 121.1703 120.7057 118.1239 111.9072 111.8812 110.5521 108.022 107.1301 107.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 6 9 9 9 21 21 21 9 9 9 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 9 9 9 22 22 22 10 10 10 11 11 11 23 23 23 8 8 8 11 11 11 23 23 23 8 8 8 10 10 10 23 23 23 2 2 36 36 37 37 12 12 15 15 12 12 14 14 13 13 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 17 17 1 1 1 18 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 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 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 13 36 37 13 36 37 13 36 37 2 24 25 2 24 25 2 24 25 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 2 26 27 2 26 27 2 26 27 3 30 31 3 30 31 3 30 31 5 34 35 5 34 35 5 34 35 2 28 29 2 28 29 2 28 29 3 32 33 3 32 33 3 32 33 4 34 35 4 34 35 4 34 35 14 15 14 15 14 15 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 19 17 19 16 19 16 19 1 20 1 20 42 43 44 42 43 44 59.3885 -62.3471 -179.4622 -59.3596 178.9048 61.7897 178.2284 56.4928 -60.6223 -59.4394 179.1681 61.9197 59.4497 -61.9429 -179.1913 179.9961 58.6035 -58.6449 59.354 -61.7546 -178.9227 -59.3983 179.4931 62.3249 -178.2269 60.6645 -56.5037 60.7265 -62.3848 -176.0459 -179.9579 56.9307 -56.7303 -60.6577 176.231 62.5699 -60.1224 61.772 178.5132 59.9896 -178.116 -61.3748 179.8873 -58.2183 58.5229 60.0747 -178.4965 -61.4377 -60.0377 61.391 178.4498 179.9348 -58.6365 58.4223 -60.1091 61.3224 178.3826 60.0824 -178.4861 -61.4259 -179.8831 -58.4517 58.6086 60.0682 -178.2646 -61.5598 -60.0757 61.5915 178.2964 179.9979 -58.3349 58.37 -60.0498 178.5255 61.4475 60.0606 -61.3641 -178.4421 -179.8567 58.7187 -58.3593 60.0528 -178.5425 -61.463 -60.0576 61.3471 178.4265 179.8579 -58.7373 58.3421 -59.9829 61.3125 178.1462 60.1308 -178.5738 -61.74 -179.8872 -58.5917 58.242 60.1089 -61.3043 -178.3893 -60.0813 178.5056 61.4205 179.8932 58.4801 -58.6049 -60.0801 178.5167 61.4395 60.0337 -61.3695 -178.4467 -179.9417 58.655 -58.4221 90.7027 -90.5119 -146.7514 32.034 -31.9444 146.8411 179.2415 -0.812 0.4405 -179.6129 -179.2746 0.7873 -0.4744 179.5875 -0.1582 179.8833 179.8952 -0.0633 0.2281 -179.8252 -179.8336 0.1131 -0.0934 179.9543 179.8645 -0.0878 0.0585 -179.9867 -179.8891 0.0657 -178.7146 1.3316 1.3325 -178.6213 -119.9128 118.6974 -0.5841 60.0413 -61.3486 179.3699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12631 LenP2D= 41014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.72D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00695 0.00758 0.00859 0.00908 0.00915 0.00919 0.01054 0.01063 0.01080 0.01595 0.01683 0.02017 0.02058 0.02084 0.02088 0.02105 0.02118 0.02131 0.02707 0.02731 0.03456 0.03770 0.03871 0.04093 0.04100 0.04273 0.04336 0.04589 0.04607 0.04620 0.04623 0.04646 0.04829 0.04899 0.04938 0.05206 0.05234 0.05383 0.06055 0.06180 0.06206 0.07140 0.07156 0.07175 0.07438 0.07722 0.07731 0.07735 0.07758 0.07820 0.07896 0.07915 0.07980 0.08679 0.08709 0.08957 0.09097 0.09444 0.09541 0.09962 0.13189 0.14703 0.14787 0.15032 0.15436 0.15999 0.16000 0.16003 0.16022 0.16355 0.20358 0.22033 0.22813 0.23035 0.24279 0.24391 0.24470 0.24746 0.24954 0.25006 0.25058 0.25122 0.25160 0.25776 0.25809 0.25828 0.27885 0.28007 0.28045 0.28101 0.29691 0.30973 0.32045 0.32252 0.32308 0.32314 0.32622 0.32658 0.33088 0.33148 0.33201 0.33269 0.33288 0.33294 0.33307 0.33310 0.33315 0.33323 0.33355 0.33387 0.33494 0.33968 0.34038 0.34047 0.34279 0.34812 0.34967 0.34987 0.41253 0.41618 0.44701 0.45121 0.45599 0.47827 0.77727 RFO step: Lambda=-1.47981470D-07. 1 2 0.00125744 0.00000067 0.00000062 0.00000048 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 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 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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0.00210 0.00155 0.00157 2.39531 2.94260 2.94748 2.94350 2.96317 2.93501 2.93395 2.93521 2.09403 2.93346 2.93407 2.93479 2.09418 2.93497 2.93432 2.93314 2.09441 2.09857 2.09316 2.09774 2.09748 2.09305 2.09854 2.09469 2.09554 2.09507 2.09496 2.09498 2.09570 2.87141 2.09563 2.09567 2.68510 2.68922 2.66302 2.07216 2.65702 2.07208 2.68502 2.06990 2.68724 2.06983 2.83764 2.88547 2.08996 2.09021 2.07949 1.89163 1.89581 1.94900 1.88998 1.88695 1.94878 1.91371 1.90706 1.90653 1.90948 1.91375 1.91327 1.90744 1.90791 1.90763 1.91090 1.91467 1.91520 1.90919 1.91299 1.90604 1.91103 1.91200 1.91255 1.92959 1.91166 1.91982 1.91752 1.91504 1.86928 1.93514 1.91136 1.91285 1.91719 1.91829 1.86778 1.92849 1.91979 1.91216 1.91509 1.91737 1.87006 1.91059 1.92086 1.92008 1.92118 1.92000 1.87088 1.91041 1.92097 1.92033 1.92065 1.92007 1.87116 1.90905 1.92048 1.92135 1.92132 1.92104 1.87039 2.02699 1.87424 1.87396 1.90967 1.90653 1.86576 2.10978 2.11688 2.05652 2.11716 2.07763 2.08838 2.11500 2.07924 2.08891 2.10287 2.08151 2.09879 2.10621 2.11916 2.05780 2.06853 2.14212 2.07252 2.10759 2.10012 2.07547 1.93946 1.93847 1.90176 1.87502 1.90467 1.90388 1.02218 -1.09325 3.13987 -1.02764 3.14012 1.09006 3.09887 0.98344 -1.06662 -1.02640 3.13837 1.09437 1.02714 -1.09127 -3.13528 3.14135 1.02294 -1.02106 1.02570 -1.09133 3.14057 -1.02517 3.14100 1.08971 -3.10068 1.06548 -0.98580 1.10079 -1.04243 -3.04351 -3.10294 1.03703 -0.96405 -1.02563 3.11433 1.11326 -1.04521 1.06674 3.11745 1.04746 -3.12378 -1.07307 3.14040 -1.03083 1.01988 1.04361 -3.12585 -1.06816 -1.04758 1.06614 3.12383 3.13678 -1.03268 1.02501 -1.04779 1.06524 3.12350 1.04749 -3.12267 -1.06442 -3.13659 -1.02356 1.03470 1.04551 -3.12270 -1.07207 -1.04562 1.06936 3.11999 3.14107 -1.02714 1.02349 -1.04058 3.12908 1.07124 1.04871 -1.06482 -3.12266 -3.13181 1.03785 -1.01999 1.04087 -3.12964 -1.07201 -1.04813 1.06454 3.12218 3.13271 -1.03780 1.01984 -1.04554 1.07427 3.12587 1.04990 -3.11348 -1.06188 -3.13792 -1.01812 1.03348 1.04784 -1.06538 -3.12329 -1.04880 3.12117 1.06326 3.13656 1.02334 -1.03457 -1.04609 3.12493 1.06697 1.04822 -1.06395 -3.12190 -3.13747 1.03355 -1.02441 1.58663 -1.55603 -2.57201 0.56851 -0.53506 2.60546 -3.13091 0.01628 0.01171 -3.12428 3.13038 -0.02013 -0.01225 3.12042 -0.00301 -3.13928 3.13295 -0.00332 0.00409 3.13996 -3.12853 0.00734 -0.00542 -3.14087 3.13079 -0.00465 0.00489 3.14059 -3.13117 0.00452 -3.13904 0.00108 0.00871 -3.13435 -2.10218 2.09475 -0.00293 1.04088 -1.04538 3.14013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000015 0.004860 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.643543e-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 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 19 6 7 8 12 6 9 10 21 7 9 11 22 8 10 11 23 24 25 26 27 28 29 30 31 32 33 34 35 13 36 37 14 15 16 38 17 39 18 40 18 41 19 20 42 43 44 1.2676 1.5572 1.5598 1.5577 1.568 1.5531 1.5526 1.5532 1.1081 1.5523 1.5526 1.553 1.1082 1.5531 1.5528 1.5521 1.1083 1.1105 1.1076 1.1101 1.1099 1.1076 1.1105 1.1084 1.1089 1.1086 1.1086 1.1086 1.109 1.5195 1.1089 1.1089 1.4209 1.423 1.4092 1.0965 1.406 1.0965 1.4208 1.0953 1.422 1.0953 1.5017 1.5269 1.1059 1.1061 1.1003 -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 = 0.0001|-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 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 A90 A91 A92 A93 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 24 2 2 2 4 4 26 2 2 2 5 5 28 3 3 3 4 4 30 3 3 3 5 5 32 4 4 4 5 5 34 2 2 2 13 13 36 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 18 19 19 19 42 42 43 2 2 2 2 2 2 3 3 3 3 3 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 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 7 8 12 8 12 12 9 10 21 10 21 21 9 11 22 11 22 22 10 11 23 11 23 23 3 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 5 34 35 34 35 35 13 36 37 36 37 37 14 15 15 16 38 38 17 39 39 18 40 40 18 41 41 17 19 19 18 20 20 42 43 44 43 44 44 108.3809 108.6167 111.6691 108.2849 108.12 111.6611 109.651 109.266 109.2361 109.4039 109.6504 109.6195 109.2872 109.3155 109.2994 109.4867 109.7026 109.7341 109.3924 109.6053 109.2052 109.4955 109.5471 109.5815 110.5592 109.5255 109.9957 109.861 109.7259 107.1086 110.88 109.512 109.6006 109.8418 109.9065 107.0189 110.4948 109.9945 109.5538 109.728 109.8548 107.1535 109.4688 110.0562 110.0111 110.0697 110.0063 107.2033 109.4559 110.0613 110.0236 110.0441 110.0102 107.2207 109.3794 110.0309 110.085 110.0802 110.0656 107.1768 116.1336 107.3868 107.3716 109.4107 109.2263 106.9201 120.8836 121.2945 117.8219 121.3132 119.0325 119.6534 121.1847 119.1274 119.6859 120.4799 119.2602 120.2592 120.6758 121.4234 117.9001 118.5203 122.742 118.7368 120.7509 120.3307 118.9183 111.0973 111.0233 108.9716 107.4415 109.1619 109.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 6 9 9 9 21 21 21 9 9 9 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 9 9 9 22 22 22 10 10 10 11 11 11 23 23 23 8 8 8 11 11 11 23 23 23 8 8 8 10 10 10 23 23 23 2 2 36 36 37 37 12 12 15 15 12 12 14 14 13 13 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 17 17 1 1 1 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 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 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 13 36 37 13 36 37 13 36 37 2 24 25 2 24 25 2 24 25 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 2 26 27 2 26 27 2 26 27 3 30 31 3 30 31 3 30 31 5 34 35 5 34 35 5 34 35 2 28 29 2 28 29 2 28 29 3 32 33 3 32 33 3 32 33 4 34 35 4 34 35 4 34 35 14 15 14 15 14 15 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 19 17 19 16 19 16 19 1 20 1 20 42 43 44 42 43 58.5578 -62.64 179.8957 -58.8809 179.9214 62.457 177.549 56.3512 -61.1132 -58.8055 179.8228 62.7061 58.8454 -62.5263 -179.6429 179.9873 58.6155 -58.5011 58.7646 -62.533 179.9318 -58.7352 179.9672 62.432 -177.6605 61.0419 -56.4933 63.1537 -59.6342 -174.3114 -177.7003 59.5117 -55.1655 -58.6772 178.5349 63.8577 -59.8804 61.1182 178.6221 60.0212 -178.9802 -61.4763 179.9345 -59.0668 58.4371 59.7926 -179.1077 -61.2002 -60.0247 61.075 178.9825 179.7249 -59.1754 58.7322 -60.0347 61.0284 178.968 60.0188 -178.9181 -60.9785 -179.7119 -58.6488 59.2908 59.9048 -178.9176 -61.4269 -59.9074 61.2702 178.7609 179.9709 -58.8515 58.6391 -59.62 179.2885 61.3756 60.0868 -61.0047 -178.9176 -179.4382 59.4703 -58.4426 59.6377 -179.3225 -61.418 -60.0517 60.988 178.8925 179.4925 -59.4678 58.4367 -59.9039 61.5516 179.1077 60.1595 -178.385 -60.8288 -179.7867 -58.3312 59.225 60.0361 -61.0375 -178.9585 -60.0946 178.8318 60.9108 179.7087 58.6352 -59.2859 -59.9413 179.0489 61.1262 60.0591 -60.9506 -178.8733 -179.7652 59.2251 -58.6976 90.8918 -89.1425 -147.3871 32.5786 -30.6632 149.3025 -179.3792 0.9474 0.6539 -179.0195 179.3431 -1.1714 -0.6902 178.7954 -0.1612 -179.866 179.5101 -0.1946 0.2348 179.9115 -179.2479 0.4288 -0.3096 -179.9691 179.3922 -0.2673 0.2734 179.9467 -179.4144 0.2589 -179.8138 0.0869 0.5275 -179.5718 -120.5813 119.9165 -0.2723 59.5175 -59.9847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 AuxInfo=1/0/N:20,14,15,16,17,9,10,11,12,6,7,8,19,13,3,4,5,18,2,1/E:(2,3)(4,5)(6,7,8)(10,11,12)(15,16,17)/CRV:2.3,3.3,4.3,5.3,13.3,14.3,18.3,20.1/rA:44O1CCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s12;s13;s13;s14;s15;s16s17;s1s18;s19;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.266056 0.000000 8.149027 2.531228 0.000000 9.696492 2.535535 2.519551 0.000000 8.489183 2.531394 2.520574 2.519605 0.000000 6.984429 1.548336 1.543839 2.957937 2.956873 0.000000 8.743037 1.553443 2.955372 1.543768 2.955452 2.523654 0.000000 7.378799 1.548565 2.956939 2.958026 1.543952 2.523108 2.523732 0.000000 9.480196 2.971082 1.543909 1.543795 2.956605 2.523358 2.521472 3.568193 0.000000 8.240311 2.967183 1.544116 2.955095 1.544058 2.521518 3.565348 2.521585 2.521563 0.000000 9.774333 2.971196 2.956623 1.543862 1.543923 3.568127 2.521525 2.523416 2.522398 2.521560 0.000000 6.488973 1.555112 3.916820 3.892089 3.916888 2.555929 2.516642 2.555937 4.384029 4.406007 4.384053 0.000000 5.017834 2.567419 4.506748 5.098525 4.506278 3.074598 3.891287 3.073816 5.365817 4.806148 5.365395 1.500723 0.000000 4.788775 3.414164 5.373597 5.852859 4.770161 4.124188 4.732473 3.298645 6.287511 5.293648 5.779877 2.522769 1.406186 0.000000 4.178476 3.412600 4.768210 5.851910 5.369958 3.297387 4.732304 4.120547 5.779053 5.290064 6.285079 2.522728 1.405264 2.424399 0.000000 3.637611 4.648390 6.296107 7.102631 5.788355 5.081943 6.053894 4.436595 7.387158 6.133148 6.959131 3.805904 2.431460 1.394722 2.798369 0.000000 2.785216 4.644291 5.786019 7.099435 6.288705 4.435129 6.051227 5.074010 6.957609 6.127491 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4.866891 6.568986 6.260252 7.016853 8.499864 9.477378 4.180506 2.514111 5.022499 2.568721 3.793409 1.784776 0.000000 6.587020 2.198393 3.371315 3.984653 2.190923 2.786785 3.499117 1.107561 4.338694 2.782708 3.501996 2.839746 2.804085 2.829054 3.714620 3.733114 4.441143 4.464216 5.737927 6.320529 4.188834 5.028204 2.507547 3.799496 2.584126 3.788810 4.357487 0.000000 7.915949 2.194898 3.983029 3.365458 2.194758 3.499894 2.775647 1.110510 4.334594 3.503983 2.783504 2.797444 3.414096 3.376443 4.677239 4.590202 5.616661 5.598613 6.959318 7.417625 5.027413 4.181613 2.516754 4.354317 3.799646 2.561903 3.787170 1.784778 0.000000 10.561543 4.011589 2.195352 2.195570 3.367659 3.506612 3.501873 4.336410 1.108446 2.784103 2.785246 5.488517 6.486808 7.358922 6.917181 8.447729 8.061198 8.778421 10.088271 11.027475 2.524728 2.527724 4.190072 3.797231 4.355141 4.356348 3.793658 5.061874 5.059870 0.000000 9.888243 3.389871 2.195108 2.195091 3.982783 2.789366 2.783261 4.335756 1.108896 3.503930 3.504682 4.570422 5.674798 6.785353 5.966086 7.919360 7.223897 8.128194 9.492513 10.575496 2.521409 2.520364 5.029635 2.577419 3.794767 3.793431 2.572242 5.065450 5.059092 1.784763 0.000000 7.649277 3.381949 2.196141 3.983048 2.195515 2.781707 4.326734 2.783553 3.503954 1.108642 3.504121 4.618532 4.726236 5.133849 5.057067 5.777676 5.706537 6.050909 7.114329 7.861654 2.521639 5.031272 2.519857 3.793579 2.567987 5.053151 5.055156 2.571483 3.795571 3.794393 4.358539 0.000000 9.400611 4.006673 2.195617 3.366271 2.195041 3.502530 4.327803 3.503524 2.783032 1.108590 2.783356 5.511343 6.020608 6.521236 6.475220 7.351402 7.307520 7.724786 8.857826 9.595317 2.525172 4.191712 2.523511 4.357579 3.789283 5.053893 5.055581 3.791498 4.357561 2.571922 3.793861 1.784874 0.000000 10.781443 4.012152 3.369199 2.195537 2.195375 4.336695 3.502308 3.506074 2.784683 2.784586 1.108594 5.489065 6.465638 6.890255 7.327271 8.023055 8.399356 8.729089 10.043762 10.668564 4.191808 2.528040 2.524125 5.062365 5.060756 3.792474 4.357090 4.354830 3.794288 2.573797 3.794961 3.794482 2.572042 0.000000 10.282554 3.392047 3.985564 2.196520 2.195475 4.337373 2.785746 2.788315 3.505297 3.504739 1.108979 4.572565 5.634467 5.893902 6.745045 7.132744 7.849772 8.038086 9.412499 9.932614 5.032261 2.522428 2.520694 5.062973 5.065303 2.572500 3.795352 3.792894 2.573285 3.795832 4.359268 4.358661 3.793936 1.784644 0.000000 6.902433 2.174241 4.208445 4.166140 4.725696 2.790700 2.722317 3.521492 4.507634 5.029586 4.994992 1.108920 2.158388 3.402940 2.707667 4.582713 4.087739 4.874642 6.342288 7.385277 4.886651 4.820176 5.639982 2.541886 3.168542 3.056045 2.466477 3.840169 3.795862 5.614258 4.380709 5.268958 6.047218 6.018314 5.211730 0.000000 7.189038 2.174042 4.723552 4.140409 4.231114 3.518988 2.685033 2.826044 4.971472 5.047397 4.507247 1.108925 2.156021 2.686966 3.413099 4.073451 4.583414 4.867443 6.349376 7.067605 5.637040 4.783141 4.921520 3.773693 3.856131 2.426199 2.997718 3.220849 2.584678 5.998111 5.173338 5.299403 6.061648 5.613516 4.382981 1.781909 0.000000 5.835471 3.540344 5.740904 5.755114 4.654726 4.615860 4.631871 3.170260 6.463445 5.506210 5.521905 2.754772 2.175661 1.096548 3.430101 2.171921 3.911263 3.447108 4.734539 5.049893 6.571643 6.591025 4.881425 5.219636 4.391609 4.409365 5.234047 2.790166 2.808401 7.371776 6.929874 5.323150 6.535438 6.549122 5.351171 3.724693 2.477297 0.000000 4.892570 3.528730 4.626597 5.790108 5.664297 3.148196 4.687408 4.535925 5.552875 5.421538 6.443723 2.767177 2.178600 3.430317 1.096501 3.914378 2.169389 3.447603 4.684882 6.032337 4.850120 6.653855 6.468182 2.862547 2.690485 5.288198 4.522794 4.257628 5.154042 6.569023 5.426377 5.194238 6.457012 7.348409 6.915585 2.511351 3.745278 4.337680 0.000000 4.060992 5.534006 7.282948 7.909327 6.417656 6.144380 6.872460 5.093431 8.336099 6.936345 7.592128 4.724182 3.450362 2.166653 3.913145 1.095319 3.442600 2.187870 2.802941 2.646297 7.875377 8.849651 6.457125 6.724932 5.504116 6.818748 7.406349 4.269310 4.992385 9.202737 8.800027 6.379613 7.937068 8.524395 7.555133 5.522922 4.761500 2.487075 5.009542 0.000000 2.475512 5.545404 6.457776 7.956632 7.197570 5.151597 6.932595 6.052652 7.672468 6.881851 8.305131 4.750299 3.463585 3.909795 2.186840 3.426236 1.095271 2.163136 2.679288 4.198286 6.523209 8.920152 7.737851 5.136480 4.284208 7.439874 6.946778 5.353756 6.617229 8.593124 7.694898 6.280268 7.884973 9.170738 8.751919 4.811254 5.546978 5.006254 2.520159 4.336705 0.000000 3.160722 7.711219 9.307569 10.183384 8.722253 8.102390 9.091864 7.425800 10.468022 9.052469 9.951407 6.754843 5.328521 4.319823 5.265984 2.978139 4.240628 2.906042 2.184066 1.105902 9.738160 11.138745 8.759919 8.534949 7.316991 9.093083 9.493775 6.542150 7.402842 11.351605 10.837042 8.363651 10.041043 10.869929 9.965906 7.344794 6.873955 4.814284 6.270493 2.426071 4.667672 0.000000 3.156442 7.377956 8.599327 9.723611 7.942309 7.605293 8.852751 6.857314 9.885724 8.139333 9.319964 6.755208 5.331927 4.324790 5.271922 2.982407 4.245626 2.908253 2.183262 1.106072 8.957608 10.749467 7.848547 8.197424 6.719127 8.965620 9.383932 5.839017 6.972337 10.655720 10.377170 7.319607 9.033579 10.125165 9.434766 7.480622 7.010477 4.822746 6.280840 2.434135 4.674913 1.783167 0.000000 2.525343 8.613492 9.816914 11.067037 9.467560 8.713379 10.096838 8.320409 11.130807 9.541451 10.824060 7.817529 6.315128 5.500405 5.937634 4.092604 4.667766 3.516032 2.152819 1.100337 10.068905 12.088359 9.477732 9.138911 7.779118 10.256299 10.486270 7.326137 8.487764 11.949691 11.498637 8.703210 10.462431 11.660321 10.984119 8.363899 8.133646 6.149873 6.835252 3.738214 4.747461 1.797944 1.797416 0.000000 0.8887836 0.1537380 0.1529091 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= 240 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12572 LenP2D= 40662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.36D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -812.119316940049 -812.175233577535 -0.055916637485 -812.479834076668 -0.304600499134 -812.496946809166 -0.017112732497 -812.553349635361 -0.056402826196 -812.555509915363 -0.002160280002 -812.555593577142 -0.000083661779 -812.555660808805 -0.000067231664 -812.555663631481 -0.000002822676 -812.555504832899 0.000158798582 -812.555505529127 -0.000000696228 -812.555505378885 0.000000150242 -812.555505641076 -0.000000262190 -812.555505651124 -0.000000010048 -812.555505652300 -0.000000001176 -812.555505652568 -0.000000000267 -812.555505652537 0.000000000030 -812.555505653 17 8.089712135230e+02 -5.012881232385e+03 1.828982959039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14810763e+00 1.07172384e-01 1.00920429e+00 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 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 0.032167811 -0.015192126 -0.068337692 0.002461054 -0.007832998 0.003430614 -0.000532395 0.000834031 -0.009748022 -0.008776155 -0.004597567 0.002253257 -0.000271073 0.007719535 0.004256248 0.000222489 0.004110074 -0.000604828 -0.001331395 0.002764051 -0.001425500 0.000275605 0.002751854 -0.002659572 -0.001794642 -0.000095312 -0.001406430 0.000658834 0.002250904 -0.000922922 -0.001389969 0.001512850 0.001330389 -0.004161885 -0.007924061 0.003914771 -0.006882800 -0.007644943 0.005665495 -0.000818377 0.001478071 0.003163528 0.001887953 -0.000773015 -0.004677931 0.003038477 0.006284454 0.008671958 0.002064723 -0.004130293 -0.011912142 0.005872943 0.001296188 -0.003941064 -0.026079640 0.011462088 0.054250577 0.012647536 0.009230446 0.006926219 -0.000018463 -0.000365177 0.002407057 0.001968074 0.001064758 -0.000554537 -0.000067163 -0.002031772 -0.001140820 -0.001149460 -0.004645796 -0.000962455 0.000951650 0.001499793 0.000135722 0.000955111 0.000503321 0.004315035 0.000923379 -0.002975156 -0.002930314 0.000999344 0.000974118 -0.001353560 -0.001104540 -0.001985167 0.004430958 -0.002238370 0.002640759 -0.000226399 0.000857656 -0.003513737 -0.001121533 0.003373998 0.000768142 -0.000335234 -0.003412565 0.001066569 -0.000488702 -0.002281313 0.001834948 -0.001911311 0.000776925 -0.001143826 0.003631414 -0.000797177 0.001452664 -0.002448313 -0.000825348 0.002831676 0.000571302 -0.002759713 -0.000141657 0.004352692 -0.002630256 -0.003441569 -0.002292903 0.002086973 0.001875061 0.002218599 0.001712488 0.000955031 0.000631225 -0.001618697 -0.002850918 0.005444733 -0.004686629 0.003595045 0.002507549 -0.000274998 -0.001471341 -0.003107161 0.068337692 0.009284944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -812.563271830745 -812.563375921881 -0.000104091136 -812.563345094353 0.000030827528 -812.563380733893 -0.000035639540 -812.563444176216 -0.000063442323 -812.563444267817 -0.000000091602 -812.563444702023 -0.000000434206 -812.563445026067 -0.000000324044 -812.563445057838 -0.000000031771 -812.563445059722 -0.000000001884 -812.563445059975 -0.000000000253 -812.563445060041 -0.000000000067 -812.563445060033 0.000000000009 -812.563445060 13 8.081892227986e+02 -4.976170666226e+03 1.811088469483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.747402 -9.986103 -9.924410 -9.918236 -9.917942 -9.911570 -9.910463 -9.910436 -9.909708 -9.899933 -9.896932 -9.895872 -9.895038 -9.894766 -9.887410 -9.884797 -9.884660 -9.884457 -9.884382 -9.883684 -0.941447 -0.792408 -0.783397 -0.726968 -0.695897 -0.689735 -0.689506 -0.682574 -0.664585 -0.618223 -0.596633 -0.596408 -0.554982 -0.550622 -0.519425 -0.519175 -0.500553 -0.497601 -0.460658 -0.440326 -0.424492 -0.407024 -0.399756 -0.399204 -0.397398 -0.395043 -0.394089 -0.392107 -0.379504 -0.373910 -0.361535 -0.355963 -0.355173 -0.347223 -0.340893 -0.339284 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13255 0.85915 0.97650 0.86766 1.22770 1.06541 1.06903 0.39237 0.38181 0.25853 1.17439 0.81399 0.72279 0.49734 0.84504 0.85503 0.85996 -0.04426 -0.08065 -0.09951 1.17433 0.81412 0.71890 0.59541 0.85054 0.85288 0.90579 0.02094 0.02173 0.15529 1.17433 0.81412 0.71883 0.59764 0.88774 0.86433 0.85734 0.11206 0.04985 0.02448 1.17433 0.81412 0.71889 0.59515 0.85092 0.89355 0.86488 0.02230 0.12673 0.04968 1.17429 0.81411 0.71865 0.67332 0.89372 0.90163 0.86440 0.15967 0.20983 0.11534 1.17431 0.81411 0.71947 0.66207 0.85960 0.88724 0.90701 0.06952 0.18370 0.25163 1.17429 0.81411 0.71863 0.67470 0.89372 0.86960 0.89609 0.15765 0.11548 0.20915 1.17430 0.81419 0.72089 0.64797 0.88272 0.90500 0.86649 0.14750 0.19246 0.09798 1.17430 0.81419 0.72075 0.64902 0.91739 0.87597 0.86099 0.22324 0.13844 0.07655 1.17430 0.81419 0.72087 0.64790 0.88293 0.87056 0.90053 0.14608 0.09840 0.19436 1.17426 0.81404 0.71768 0.74174 0.86197 0.89267 0.92232 0.07269 0.19781 0.29568 1.17444 0.81388 0.75839 0.41115 0.88418 0.78749 0.89064 -0.08506 0.06554 -0.20699 1.17438 0.81398 0.75016 0.56184 0.89705 0.80862 0.91066 0.09948 0.18720 0.20383 1.17438 0.81399 0.75054 0.56587 0.89878 0.81818 0.89854 0.08958 0.24087 0.14336 1.17439 0.81394 0.75052 0.58314 0.89917 0.80486 0.90386 0.09264 0.23220 0.11115 1.17440 0.81397 0.75356 0.57274 0.89774 0.78498 0.92081 0.11523 0.16749 0.17479 1.17437 0.81392 0.75233 0.47266 0.87949 0.82502 0.89960 -0.03306 0.11684 -0.19721 1.17466 0.81384 0.79345 0.34530 0.87102 0.73915 0.83745 0.09007 0.14598 0.06933 1.17420 0.81426 0.72612 0.71856 0.92356 0.90426 0.90932 0.23419 0.19023 0.19754 0.51879 0.28349 0.51882 0.28436 0.51885 0.28532 0.51472 0.29692 0.51564 0.26129 0.51484 0.28633 0.51477 0.28465 0.51544 0.26313 0.51490 0.29787 0.51507 0.28700 0.51503 0.29342 0.51478 0.28880 0.51503 0.28961 0.51502 0.28710 0.51503 0.29389 0.51209 0.27380 0.51253 0.27478 0.51631 0.24905 0.51605 0.24559 0.51754 0.24330 0.50982 0.21507 0.50504 0.25817 0.50498 0.25825 0.50599 0.23430 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 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 -0.230714 0.455891 -0.109946 -0.100721 -0.110537 -0.524972 -0.528662 -0.523425 -0.449503 -0.450844 -0.450130 -0.690868 0.506335 -0.407186 -0.394075 -0.365887 -0.375703 0.296030 0.119741 -0.792239 0.197720 0.196814 0.195824 0.188362 0.223074 0.198825 0.200583 0.221433 0.187233 0.197932 0.191554 0.196414 0.195361 0.197881 0.191077 0.214111 0.212684 0.234643 0.238361 0.239160 0.275110 0.236782 0.236769 0.259709 0.00000 -1.26220412e+00 9.41460523e-02 1.06172818e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2082 0.2393 2.6986 4.1991 -135.2662 -118.6322 -119.7832 4.2117 15.0117 3.9299 -10.7057 5.9283 4.7773 4.2117 15.0117 3.9299 -75.7706 -22.1032 19.8222 12.1271 14.0902 88.1715 -5.7568 -11.9005 -1.3552 14.6420 -8702.1337 -948.6628 -934.9061 2.4117 475.3328 -53.3714 -1.8948 0.7840 -3.2857 -1475.0538 -1623.5658 -315.9910 46.3598 -7.6581 -34.4648 0 -812.5634451 4.919E-9 3.22E-5 -7.9594009,4.4075649,3.551836,3.1312903,11.1608322,2.9217979 C01 [X(C19H24O1)] -1.2622041 0.0941461 1.0617282 @ -0.000021860 -0.000007820 0.000098995 -0.000057460 0.000071970 -0.000033954 -0.000000117 0.000019934 0.000008606 0.000014011 0.000021113 -0.000004175 0.000006133 0.000012334 -0.000000888 -0.000020501 -0.000023584 0.000030126 0.000001005 -0.000001829 -0.000000633 -0.000016151 -0.000054329 -0.000003425 0.000021229 0.000013974 0.000021582 -0.000002043 -0.000037852 0.000020830 0.000018314 -0.000016069 -0.000033104 0.000081073 0.000034808 -0.000021731 -0.000020703 0.000025005 -0.000004981 -0.000028778 -0.000007782 0.000071887 -0.000016189 -0.000047586 -0.000046708 -0.000025000 -0.000008157 0.000015417 -0.000024223 -0.000009977 0.000001660 0.000101048 0.000043645 -0.000045995 0.000013205 -0.000039369 -0.000100783 -0.000173089 -0.000057247 -0.000061008 -0.000000405 0.000003416 -0.000010350 -0.000009166 0.000003384 0.000002566 0.000000255 0.000009191 0.000006682 0.000008713 0.000007629 -0.000004901 0.000009837 0.000003875 -0.000010657 0.000002633 -0.000005058 0.000007887 0.000002404 -0.000002127 -0.000001471 0.000017745 0.000010657 0.000003723 0.000010777 0.000008615 -0.000002549 -0.000010503 0.000004829 -0.000015839 -0.000012880 0.000001190 -0.000011367 0.000006961 0.000020983 -0.000006867 0.000006173 0.000022443 -0.000005863 -0.000012843 0.000015670 0.000014176 -0.000011768 0.000008584 0.000012580 -0.000017802 -0.000030630 0.000013218 -0.000017688 -0.000026963 0.000022668 0.000005458 -0.000000714 -0.000000580 -0.000000523 0.000000411 -0.000007046 0.000017764 0.000001378 0.000007049 0.000002259 -0.000016491 -0.000018637 0.000061469 0.000002350 0.000041261 0.000040400 0.000017602 0.000050992 0.000050825 0.000008595 0.000001607 244.20269999999988 AuxInfo=1/0/N:20,14,15,16,17,9,10,11,12,6,7,8,19,13,3,4,5,18,2,1/E:(2,3)(4,5)(6,7,8)(10,11,12)(15,16,17)/CRV:2.3,3.3,4.3,5.3,13.3,14.3,18.3,20.1/rA:44O1CCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s12;s13;s13;s14;s15;s16s17;s1s18;s19;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000297735 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:20,14,15,16,17,9,10,11,12,6,7,8,19,13,3,4,5,18,2,1/E:(2,3)(4,5)(6,7,8)(10,11,12)(15,16,17)/CRV:2.3,3.3,4.3,5.3,13.3,14.3,18.3,20.1/rA:44O1CCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s12;s13;s13;s14;s15;s16s17;s1s18;s19;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31147.inp" -scrdir="/scratch/" chk=000297735-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 000297735 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 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 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 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 (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| 0.000700 0.000163 0.093247 0.025972 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.889572e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1544.3295524342 248 576 248 73 73 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 44 44 44 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 0 244.20269999999988 AuxInfo=1/0/N:20,14,15,16,17,9,10,11,12,6,7,8,19,13,3,4,5,18,2,1/E:(2,3)(4,5)(6,7,8)(10,11,12)(15,16,17)/CRV:2.3,3.3,4.3,5.3,13.3,14.3,18.3,20.1/rA:44O1CCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s12;s13;s13;s14;s15;s16s17;s1s18;s19;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.405262 0.000000 8.375311 2.556515 0.000000 9.879426 2.562888 2.535374 0.000000 8.646598 2.555907 2.535825 2.533937 0.000000 7.187790 1.557199 1.553137 2.974590 2.969903 0.000000 8.889700 1.559753 2.965005 1.552308 2.964092 2.527743 0.000000 7.503018 1.557696 2.972276 2.973306 1.553111 2.529821 2.526618 0.000000 9.702468 2.999937 1.552591 1.552642 2.972208 2.538625 2.532300 3.585381 0.000000 8.443380 2.994052 1.553245 2.972225 1.552786 2.533134 3.576531 2.534719 2.534850 0.000000 9.937802 3.000744 2.974472 1.553045 1.552141 3.586090 2.533072 2.537522 2.536024 2.535541 0.000000 6.602032 1.567954 3.957658 3.925600 3.957280 2.585818 2.532297 2.586108 4.422639 4.450878 4.423300 0.000000 5.112467 2.620358 4.617606 5.175711 4.587354 3.175037 3.938393 3.132418 5.465863 4.912246 5.441035 1.519521 0.000000 4.866749 3.487456 5.518504 5.943025 4.885304 4.250835 4.785923 3.392414 6.409813 5.443273 5.874071 2.558165 1.420856 0.000000 4.243706 3.479565 4.893816 5.960764 5.449476 3.414670 4.815217 4.171942 5.909644 5.393360 6.377990 2.565208 1.423018 2.435397 0.000000 3.706092 4.735154 6.468836 7.211893 5.911581 5.234155 6.125227 4.530877 7.536634 6.303258 7.064517 3.859208 2.466949 1.409185 2.817953 0.000000 2.837910 4.725706 5.939702 7.223072 6.384106 4.575206 6.144664 5.139249 7.111223 6.256986 7.486833 3.860304 2.464527 2.814755 1.406020 2.443343 0.000000 2.410114 5.263763 6.667471 7.793015 6.602806 5.385287 6.724163 5.306862 7.861819 6.683463 7.807401 4.387807 2.868326 2.456743 2.457418 1.420791 1.421967 0.000000 1.267618 6.720585 7.935087 9.222162 7.878846 6.731519 8.204775 6.666940 9.215794 7.870908 9.167648 5.888850 4.369408 3.850687 3.816784 2.565495 2.516042 1.501714 0.000000 2.427590 7.597945 8.924599 10.053438 8.483518 7.795826 9.062353 7.289639 10.190101 8.644482 9.806274 6.790263 5.305491 4.421002 5.065719 3.011845 3.901524 2.608492 1.526917 0.000000 8.466229 3.513938 1.108090 3.500563 3.500755 2.184975 3.966799 3.972932 2.189858 2.190034 3.978569 4.762713 5.250983 6.214000 5.249170 7.021225 6.177555 7.017704 8.178883 9.253802 0.000000 10.896442 3.519822 3.501029 1.108170 3.500143 3.975207 2.185129 3.973936 2.190637 3.978211 2.191399 4.713849 6.075888 6.850626 6.883489 8.167250 8.191440 8.782411 10.234005 11.060990 4.349508 0.000000 8.921484 3.513587 3.500453 3.499230 1.108293 3.970253 3.966247 2.184702 3.976302 2.188846 2.188723 4.762675 5.205622 5.226899 6.116450 6.121184 6.895930 6.912080 8.085021 8.512614 4.348147 4.348822 0.000000 7.392792 2.194108 2.194875 3.369336 3.981642 1.110529 2.778458 3.499790 2.787214 3.503025 4.337399 2.795587 3.479056 4.761841 3.459716 5.732851 4.700092 5.723595 7.063016 8.253822 2.516228 4.185791 5.025630 0.000000 6.217957 2.198024 2.190971 3.985228 3.367568 1.107631 3.499973 2.786058 3.503034 2.779936 4.337944 2.840087 2.853285 3.835297 2.816695 4.577699 3.759099 4.559608 5.814822 6.910414 2.508634 5.028932 4.184139 1.784333 0.000000 9.256661 2.195832 3.977692 2.193549 3.359420 3.497831 1.110062 2.776175 3.501556 4.328757 2.781068 2.745720 4.174131 4.790142 5.265288 6.187305 6.559853 6.972523 8.461673 9.186517 5.022520 2.514558 4.177755 3.789715 4.356776 0.000000 9.080751 2.196884 3.362333 2.194288 3.977525 2.780564 1.109933 3.497738 2.782523 4.330439 3.502620 2.746071 4.198192 5.252608 4.866891 6.568986 6.260253 7.016853 8.499864 9.477378 4.180506 2.514111 5.022498 2.568721 3.793409 1.784777 0.000000 6.587020 2.198392 3.371315 3.984653 2.190924 2.786785 3.499117 1.107561 4.338694 2.782708 3.501996 2.839746 2.804084 2.829054 3.714620 3.733114 4.441143 4.464216 5.737927 6.320529 4.188834 5.028203 2.507548 3.799496 2.584127 3.788810 4.357487 0.000000 7.915949 2.194898 3.983029 3.365457 2.194758 3.499894 2.775647 1.110511 4.334595 3.503983 2.783504 2.797445 3.414097 3.376443 4.677239 4.590203 5.616661 5.598613 6.959318 7.417625 5.027413 4.181613 2.516754 4.354317 3.799646 2.561902 3.787170 1.784778 0.000000 10.561542 4.011589 2.195351 2.195571 3.367660 3.506612 3.501874 4.336409 1.108446 2.784103 2.785246 5.488517 6.486808 7.358921 6.917181 8.447729 8.061198 8.778421 10.088270 11.027474 2.524727 2.527724 4.190071 3.797231 4.355140 4.356348 3.793657 5.061874 5.059870 0.000000 9.888243 3.389871 2.195108 2.195092 3.982783 2.789365 2.783261 4.335756 1.108896 3.503930 3.504681 4.570421 5.674798 6.785353 5.966086 7.919359 7.223897 8.128194 9.492513 10.575496 2.521409 2.520364 5.029634 2.577418 3.794766 3.793431 2.572241 5.065449 5.059092 1.784763 0.000000 7.649276 3.381948 2.196140 3.983048 2.195515 2.781707 4.326734 2.783552 3.503953 1.108642 3.504120 4.618532 4.726236 5.133849 5.057067 5.777676 5.706538 6.050909 7.114329 7.861653 2.521639 5.031271 2.519857 3.793578 2.567986 5.053151 5.055155 2.571483 3.795571 3.794392 4.358538 0.000000 9.400611 4.006672 2.195616 3.366271 2.195041 3.502530 4.327803 3.503524 2.783031 1.108590 2.783356 5.511344 6.020608 6.521236 6.475220 7.351402 7.307520 7.724786 8.857826 9.595317 2.525171 4.191711 2.523511 4.357579 3.789283 5.053893 5.055581 3.791498 4.357561 2.571922 3.793860 1.784874 0.000000 10.781443 4.012151 3.369199 2.195536 2.195375 4.336694 3.502308 3.506073 2.784682 2.784586 1.108594 5.489065 6.465638 6.890255 7.327271 8.023055 8.399356 8.729088 10.043762 10.668563 4.191808 2.528040 2.524125 5.062365 5.060756 3.792474 4.357089 4.354830 3.794288 2.573797 3.794961 3.794482 2.572042 0.000000 10.282554 3.392047 3.985565 2.196520 2.195476 4.337373 2.785747 2.788315 3.505297 3.504739 1.108980 4.572565 5.634467 5.893902 6.745046 7.132745 7.849772 8.038086 9.412499 9.932614 5.032262 2.522427 2.520694 5.062974 5.065304 2.572499 3.795352 3.792895 2.573285 3.795833 4.359268 4.358661 3.793937 1.784644 0.000000 6.902433 2.174241 4.208445 4.166140 4.725697 2.790701 2.722317 3.521492 4.507634 5.029586 4.994993 1.108919 2.158388 3.402940 2.707668 4.582713 4.087739 4.874642 6.342288 7.385276 4.886652 4.820176 5.639982 2.541886 3.168543 3.056046 2.466477 3.840169 3.795862 5.614258 4.380709 5.268957 6.047218 6.018314 5.211731 0.000000 7.189037 2.174042 4.723551 4.140409 4.231114 3.518988 2.685032 2.826043 4.971471 5.047397 4.507246 1.108925 2.156021 2.686966 3.413099 4.073451 4.583414 4.867444 6.349376 7.067605 5.637040 4.783141 4.921519 3.773692 3.856131 2.426199 2.997717 3.220849 2.584678 5.998110 5.173337 5.299402 6.061648 5.613516 4.382981 1.781909 0.000000 5.835471 3.540343 5.740904 5.755113 4.654726 4.615859 4.631871 3.170260 6.463445 5.506210 5.521904 2.754772 2.175661 1.096548 3.430101 2.171921 3.911263 3.447108 4.734539 5.049893 6.571643 6.591024 4.881425 5.219636 4.391610 4.409365 5.234047 2.790165 2.808401 7.371776 6.929874 5.323150 6.535438 6.549122 5.351171 3.724692 2.477297 0.000000 4.892569 3.528730 4.626597 5.790109 5.664298 3.148196 4.687408 4.535925 5.552875 5.421538 6.443722 2.767177 2.178599 3.430316 1.096500 3.914377 2.169389 3.447603 4.684881 6.032336 4.850121 6.653854 6.468181 2.862547 2.690485 5.288199 4.522794 4.257628 5.154042 6.569022 5.426376 5.194238 6.457012 7.348408 6.915585 2.511352 3.745277 4.337679 0.000000 4.060993 5.534005 7.282948 7.909326 6.417656 6.144380 6.872460 5.093432 8.336099 6.936345 7.592128 4.724182 3.450362 2.166653 3.913146 1.095320 3.442601 2.187870 2.802941 2.646297 7.875378 8.849650 6.457125 6.724932 5.504117 6.818748 7.406349 4.269309 4.992385 9.202737 8.800027 6.379613 7.937068 8.524395 7.555133 5.522922 4.761501 2.487075 5.009542 0.000000 2.475512 5.545403 6.457776 7.956632 7.197570 5.151597 6.932595 6.052652 7.672467 6.881851 8.305131 4.750298 3.463584 3.909796 2.186839 3.426235 1.095271 2.163137 2.679289 4.198286 6.523209 8.920151 7.737851 5.136480 4.284208 7.439875 6.946778 5.353755 6.617229 8.593124 7.694897 6.280268 7.884973 9.170738 8.751919 4.811254 5.546978 5.006254 2.520159 4.336706 0.000000 3.160721 7.711219 9.307569 10.183384 8.722253 8.102390 9.091864 7.425801 10.468022 9.052469 9.951406 6.754843 5.328521 4.319824 5.265983 2.978138 4.240628 2.906042 2.184066 1.105902 9.738161 11.138744 8.759920 8.534949 7.316992 9.093084 9.493775 6.542150 7.402843 11.351605 10.837042 8.363650 10.041043 10.869929 9.965907 7.344794 6.873955 4.814284 6.270492 2.426071 4.667672 0.000000 3.156442 7.377956 8.599327 9.723611 7.942309 7.605293 8.852751 6.857314 9.885725 8.139334 9.319964 6.755208 5.331927 4.324790 5.271922 2.982407 4.245626 2.908253 2.183262 1.106071 8.957609 10.749466 7.848547 8.197424 6.719128 8.965621 9.383932 5.839018 6.972337 10.655720 10.377169 7.319608 9.033579 10.125166 9.434767 7.480622 7.010478 4.822746 6.280840 2.434135 4.674913 1.783166 0.000000 2.525343 8.613491 9.816914 11.067037 9.467560 8.713379 10.096838 8.320409 11.130807 9.541451 10.824059 7.817528 6.315127 5.500405 5.937633 4.092603 4.667766 3.516032 2.152819 1.100336 10.068905 12.088358 9.477732 9.138910 7.779118 10.256299 10.486270 7.326137 8.487764 11.949690 11.498636 8.703210 10.462431 11.660321 10.984119 8.363899 8.133646 6.149873 6.835251 3.738214 4.747461 1.797944 1.797416 0.000000 C19H24O 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 0 244.20269999999988 AuxInfo=1/0/N:20,14,15,16,17,9,10,11,12,6,7,8,19,13,3,4,5,18,2,1/E:(2,3)(4,5)(6,7,8)(10,11,12)(15,16,17)/CRV:2.3,3.3,4.3,5.3,13.3,14.3,18.3,20.1/rA:44O1CCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s12;s13;s13;s14;s15;s16s17;s1s18;s19;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8887836 0.1537380 0.1529091 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= 14196 NPrTT= 71368 LenC2= 12572 LenP2D= 40662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.36D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -812.140534335585 -812.165525507435 -0.024991171851 -812.452934183933 -0.287408676498 -812.436476622973 0.016457560960 -812.554863013183 -0.118386390209 -812.562637205817 -0.007774192635 -812.563027472517 -0.000390266699 -812.563260917167 -0.000233444650 -812.563268906255 -0.000007989088 -812.563440118019 -0.000171211765 -812.563447150458 -0.000007032439 -812.563445919202 0.000001231255 -812.563447412116 -0.000001492913 -812.563447448797 -0.000000036682 -812.563447451253 -0.000000002456 -812.563447451651 -0.000000000398 -812.563447451679 -0.000000000027 -812.563447451654 0.000000000025 -812.563447452 18 8.081893277931e+02 -4.976170769258e+03 1.811088441579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 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= 790000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.15D+02 1.46D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.04D+02 1.63D+00. 132 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.93D-01 6.96D-02. 132 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 8.95D-05 8.25D-04. 73 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 6.78D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.07D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 8.84D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 606 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.586 -1.974 181.481 -23.469 -5.273 152.202 416.050 12.548 367.018 -69.490 -26.061 267.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6619.800S 2018-04-21T12:21:12.000+02:00 -18.74740 -9.98610 -9.92441 -9.91823 -9.91794 -9.91157 -9.91047 -9.91044 -9.90970 -9.89994 -9.89693 -9.89587 -9.89503 -9.89477 -9.88741 -9.88480 -9.88465 -9.88447 -9.88438 -9.88368 -0.94145 -0.79241 -0.78339 -0.72697 -0.69590 -0.68974 -0.68951 -0.68257 -0.66458 -0.61822 -0.59664 -0.59641 -0.55498 -0.55062 -0.51943 -0.51918 -0.50055 -0.49760 -0.46066 -0.44032 -0.42449 -0.40702 -0.39975 -0.39921 -0.39740 -0.39504 -0.39409 -0.39211 -0.37951 -0.37391 -0.36154 -0.35596 -0.35517 -0.34723 -0.34089 -0.33929 -0.33472 -0.32741 -0.32463 -0.31371 -0.30199 -0.29850 -0.28323 -0.28293 -0.28075 -0.27705 -0.27636 -0.24721 -0.23776 -0.23725 -0.23407 -0.22179 -0.19703 -0.09057 -0.04465 -0.00546 0.06791 0.07867 0.08693 0.09629 0.10308 0.10500 0.10867 0.11432 0.11537 0.12223 0.12606 0.12942 0.12992 0.13399 0.13746 0.14122 0.14409 0.14959 0.15983 0.16417 0.16616 0.17008 0.17375 0.17585 0.18252 0.19057 0.19440 0.19730 0.20016 0.20545 0.20682 0.21183 0.21717 0.22232 0.22700 0.22802 0.23499 0.24055 0.24246 0.25278 0.25402 0.26556 0.27068 0.27205 0.27358 0.27947 0.28905 0.29281 0.29710 0.30520 0.30943 0.31873 0.32374 0.32851 0.33507 0.34873 0.34982 0.35111 0.36128 0.37321 0.37487 0.38000 0.38598 0.39389 0.39666 0.41023 0.41129 0.41304 0.41912 0.43185 0.43761 0.44864 0.45954 0.46057 0.46636 0.46895 0.47066 0.48024 0.49091 0.50417 0.50955 0.51877 0.52357 0.52992 0.53948 0.54447 0.55076 0.55744 0.57846 0.59803 0.61283 0.62966 0.63761 0.65019 0.66647 0.69932 0.70354 0.70699 0.72799 0.73257 0.73582 0.75452 0.77330 0.78559 0.81726 0.82708 0.83636 0.84206 0.87239 0.87565 0.89469 0.90218 0.92443 0.94269 0.95147 0.95340 0.97524 1.01944 1.02487 1.03990 1.04730 1.05275 1.05958 1.06065 1.06405 1.06876 1.07163 1.10605 1.11012 1.13332 1.14123 1.16267 1.18092 1.19124 1.19946 1.20685 1.21109 1.24826 1.25193 1.27717 1.29151 1.30139 1.32971 1.37305 1.38158 1.39991 1.43417 1.45793 1.50812 1.52066 1.52150 1.66268 22.32890 22.45929 22.50490 22.57053 22.57577 22.60159 22.60267 22.60834 22.62359 22.66440 22.68439 22.68487 22.68633 22.70240 22.70447 22.70806 22.71786 22.74161 22.78832 41.54509 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 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 -0.230714 0.454653 -0.109179 -0.100142 -0.110244 -0.524661 -0.528284 -0.522580 -0.450194 -0.451389 -0.450610 -0.690890 0.506287 -0.407128 -0.394086 -0.365756 -0.375608 0.295840 0.119796 -0.792333 0.197580 0.196742 0.195823 0.188331 0.223035 0.198819 0.200509 0.221337 0.187129 0.198049 0.191657 0.196488 0.195382 0.197889 0.191093 0.214090 0.212747 0.234640 0.238358 0.239138 0.275044 0.236812 0.236796 0.259736 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 C C C C C C C C C C C C C C C C C C C -0.230714 0.454653 0.088401 0.096599 0.085579 -0.113296 -0.128955 -0.114114 -0.060488 -0.059519 -0.061628 -0.264053 0.506287 -0.172488 -0.155728 -0.126619 -0.100563 0.295840 0.119796 -0.058989 0.00000 1.25629850e+00 9.62268512e-01 -4.74452647e-01 2.66586444e+02 -1.97358503e+00 1.81481441e+02 -2.34693211e+01 -5.27282729e+00 1.52201528e+02 -18.6810 -0.0006 -0.0003 0.0003 3.9888 8.7570 19.1913 39.0593 46.6333 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4216 38.8696 46.3874 73.2316 114.2886 145.3281 159.9655 183.9107 224.1241 260.9940 299.9637 317.0340 324.0781 364.3357 376.9329 392.8766 395.6324 405.5880 415.7631 427.3848 431.7483 456.7555 477.1798 562.2110 576.8393 610.6314 632.6068 639.4647 641.7356 682.5274 702.2642 751.7530 768.1944 799.9584 800.1724 820.5234 848.5764 866.7761 870.4235 872.7366 875.3870 879.9061 912.5644 944.1825 946.1063 954.3842 967.9024 974.2197 980.9835 982.0189 997.0722 1010.2586 1027.0966 1046.9873 1048.3106 1049.5760 1072.0445 1091.0219 1100.0092 1104.0060 1105.6609 1112.4654 1115.5952 1116.7225 1152.9285 1179.5367 1192.4395 1199.5495 1219.4695 1242.2351 1275.2461 1278.0206 1285.3140 1291.0854 1296.5250 1300.6597 1310.1013 1312.3717 1313.8819 1318.2585 1324.7448 1343.1420 1343.3999 1354.8276 1360.5762 1361.6433 1366.7598 1385.6425 1411.7122 1447.2858 1450.1349 1454.1314 1460.0263 1461.7449 1463.5656 1465.1861 1467.8679 1484.6618 1498.9987 1560.6444 1595.4662 1619.2081 2948.5878 2950.9005 2955.6404 2960.2332 2961.9888 2963.4337 2965.4129 2985.1075 2990.4633 2992.0029 3003.7682 3005.8083 3015.9094 3017.1541 3020.0239 3025.3844 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