Gaussian 09 GINC-KIMIK2064 CBGUSER 000138830 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,10,9,8,7,4,5,6,2,3,1/E:(11,12)(14,15)/rA:48CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18594.inp" -scrdir="/scratch/" chk=000138830.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000138830 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 6 17 4 18 19 5 20 21 5 22 23 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 46 47 48 1.5255 1.5253 1.5185 1.0988 1.5256 1.0944 1.0971 1.5251 1.097 1.0941 1.5297 1.0961 1.0947 1.0946 1.0962 1.5291 1.097 1.097 1.5321 1.0973 1.0962 1.531 1.0969 1.097 1.5322 1.0969 1.097 1.5313 1.0971 1.097 1.5311 1.0965 1.0963 1.5315 1.0971 1.0971 1.5303 1.097 1.0972 1.5294 1.0966 1.0968 1.5206 1.0961 1.0963 1.0944 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 A95 A96 2 2 2 3 3 6 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 5 5 22 3 3 3 4 4 24 1 1 1 7 7 26 6 6 6 8 8 28 7 7 7 9 9 30 8 8 8 10 10 32 9 9 9 11 11 34 10 10 10 12 12 36 11 11 11 13 13 38 12 12 12 14 14 40 13 13 13 15 15 42 14 14 14 16 16 44 15 15 15 46 46 47 1 1 1 1 1 1 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 6 17 6 17 17 4 18 19 18 19 19 5 20 21 20 21 21 5 22 23 22 23 23 4 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 46 47 48 47 48 48 102.3098 113.2244 108.7778 113.2298 109.2834 109.7162 104.0859 112.4237 110.8553 111.9888 109.6629 107.8193 103.9582 111.0138 112.8616 109.7132 111.2757 107.9935 106.1378 110.4142 111.2771 109.7837 111.8351 107.4199 106.0745 111.3863 110.362 111.8836 109.7254 107.4326 111.378 109.2194 110.6329 109.2304 109.5364 106.7223 113.3651 109.2152 110.0293 108.849 108.3171 106.8522 113.2669 109.1555 109.1124 108.9897 109.3072 106.8057 113.2967 109.315 109.0095 109.0959 109.125 106.7928 113.3768 108.917 109.0703 109.096 109.3966 106.7715 111.1229 109.5667 109.6368 109.525 109.6791 107.2273 113.4391 109.179 109.2976 109.0249 108.9189 106.7654 113.4496 109.1189 108.8216 109.1883 109.2947 106.7501 111.2044 109.4428 109.5649 109.8502 109.5255 107.1643 111.4936 109.8769 109.8547 109.1991 109.0828 107.2319 110.2588 110.9837 111.0006 108.0913 108.0821 108.3191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 3 3 3 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 1 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 7 26 27 7 26 27 7 26 27 5 22 23 5 22 23 5 22 23 4 24 25 4 24 25 4 24 25 3 24 25 3 24 25 3 24 25 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 46 47 48 46 47 48 46 47 48 39.7701 161.1796 -78.0589 161.9741 -76.6163 44.1452 -75.774 45.6355 166.397 -40.2258 77.667 -160.9275 -162.4262 -44.5334 76.8721 74.9504 -167.1569 -45.7513 178.2703 57.5367 -59.6484 -65.8398 173.4266 56.2415 56.5431 -64.1906 178.6244 -24.2133 94.7111 -146.097 -145.9119 -26.9875 92.2043 94.4351 -146.6404 -27.4486 25.4081 147.3742 -93.3819 -93.3797 28.5864 147.8303 147.1702 -90.8637 28.3801 -0.7379 -122.386 118.4711 -120.0764 118.2756 -0.8673 120.7889 -0.8591 -120.002 -177.0805 -55.5287 61.461 -56.3533 65.1986 -177.8118 60.2064 -178.2418 -61.2521 176.95 55.3271 -61.0515 55.1933 -66.4297 177.1918 -60.6363 177.7408 61.3622 179.487 57.5926 -58.8019 -58.7971 179.3085 62.914 57.5973 -64.2971 179.3084 177.0134 55.3523 -60.8293 -60.9699 177.369 61.1874 55.367 -66.2941 177.5242 -178.8859 -57.7171 59.705 -57.325 63.8439 -178.734 59.1385 -179.6926 -62.2705 178.9208 -59.2778 57.1695 57.7275 179.5289 -64.0238 -59.6948 62.1065 178.5539 178.9458 56.9711 -59.1589 57.0585 -64.9162 178.9538 -59.0918 178.9335 62.8035 177.0455 -61.4075 55.8241 -61.0185 60.5285 177.7601 55.4141 176.9611 -65.8072 178.6724 -60.1169 57.6235 57.3634 178.5741 -63.6855 -60.0832 61.1275 178.8679 179.9559 60.2149 -60.3036 58.3513 -61.3898 178.0917 -58.5459 -178.2869 61.1946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 12880 NPrTT= 62560 LenC2= 9569 LenP2D= 29767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.00D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00341 0.00348 0.00350 0.00354 0.00362 0.00373 0.00382 0.00414 0.00438 0.00494 0.00565 0.00605 0.02093 0.02198 0.03422 0.03427 0.03438 0.03446 0.03449 0.03451 0.03462 0.03463 0.03537 0.03828 0.03998 0.04171 0.04228 0.04264 0.04688 0.04783 0.04798 0.04801 0.04803 0.04807 0.04810 0.04822 0.04861 0.04887 0.04993 0.05266 0.05536 0.05587 0.05633 0.05684 0.05751 0.06339 0.07108 0.07227 0.07279 0.07368 0.08401 0.08429 0.08440 0.08444 0.08456 0.08465 0.08476 0.08488 0.08490 0.08637 0.08947 0.09533 0.11356 0.12273 0.12281 0.12281 0.12291 0.12297 0.12312 0.12317 0.12325 0.12396 0.12436 0.13557 0.15994 0.16006 0.16102 0.19670 0.20493 0.20611 0.21404 0.21905 0.21908 0.21911 0.21912 0.21942 0.21985 0.22206 0.24150 0.27478 0.27688 0.28960 0.29173 0.29224 0.29262 0.29291 0.29313 0.29361 0.29449 0.29508 0.29664 0.30102 0.30273 0.30859 0.32865 0.32993 0.33863 0.33987 0.33993 0.33997 0.34003 0.34005 0.34010 0.34013 0.34016 0.34018 0.34018 0.34021 0.34027 0.34039 0.34054 0.34060 0.34071 0.34081 0.34094 0.34109 0.34111 0.34120 0.34182 0.34195 0.34275 0.34279 0.34287 0.34312 0.34327 0.34376 0.34627 RFO step: Lambda=-7.44407060D-08. 1 2 3 0.00201758 0.00000178 0.00000000 0.00000070 0.00000009 0.00000009 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 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-0.00037 -0.00024 -0.00053 -0.00038 -0.00025 -0.00033 -0.00018 -0.00005 0.00017 -0.00006 -0.00021 -0.00006 -0.00029 -0.00043 -0.00004 -0.00027 -0.00041 -0.00122 -0.00092 -0.00100 -0.00103 -0.00073 -0.00080 -0.00088 -0.00058 -0.00065 -0.00015 -0.00036 -0.00048 -0.00047 -0.00068 -0.00080 -0.00045 -0.00067 -0.00079 -0.00110 -0.00104 -0.00080 -0.00093 -0.00087 -0.00063 -0.00081 -0.00075 -0.00051 0.00021 0.00001 0.00013 0.00013 -0.00007 0.00005 -0.00019 -0.00038 -0.00027 0.00010 0.00016 0.00010 0.00028 0.00034 0.00028 0.00020 0.00026 0.00021 0.00018 -0.00001 0.00033 0.00003 -0.00016 0.00018 0.00015 -0.00004 0.00029 0.00080 0.00061 0.00095 0.00094 0.00075 0.00108 0.00068 0.00049 0.00083 0.00036 0.00050 0.00029 0.00049 0.00062 0.00041 0.00030 0.00043 0.00023 2.93334 2.93490 2.91749 2.10223 2.94204 2.08923 2.09583 2.94167 2.09657 2.08774 2.96689 2.08963 2.08803 2.08820 2.08999 2.92178 2.09863 2.09999 2.92033 2.09876 2.09582 2.92028 2.09820 2.09840 2.92026 2.09838 2.09825 2.92040 2.09814 2.09825 2.92005 2.09823 2.09847 2.92071 2.09824 2.09822 2.92002 2.09853 2.09831 2.92145 2.09831 2.09838 2.91773 2.09633 2.09649 2.08953 2.09117 2.09108 1.78253 1.98856 1.89286 2.00701 1.89092 1.89594 1.83485 1.96699 1.89789 1.96686 1.92540 1.87154 1.83023 1.89611 1.97578 1.92684 1.96114 1.87343 1.84477 1.92768 1.94785 1.92536 1.95468 1.86467 1.84681 1.94885 1.92470 1.95637 1.92397 1.86418 1.99214 1.90593 1.89881 1.89924 1.90816 1.85461 1.97708 1.90585 1.91227 1.90677 1.90259 1.85532 1.97663 1.90843 1.90557 1.90825 1.90739 1.85354 1.98180 1.90580 1.90651 1.90449 1.90776 1.85308 1.97657 1.90893 1.90552 1.90805 1.90700 1.85374 1.98145 1.90678 1.90556 1.90766 1.90492 1.85308 1.97717 1.90591 1.90888 1.90672 1.90750 1.85360 1.98081 1.90573 1.90675 1.90570 1.90732 1.85319 1.97785 1.90757 1.90941 1.90561 1.90585 1.85341 1.97317 1.90478 1.90435 1.91208 1.91179 1.85384 1.94732 1.93711 1.93668 1.88114 1.88137 1.87738 0.67431 2.82305 -1.38753 2.84948 -1.28497 0.78764 -1.32008 0.82866 2.90126 -0.68117 1.37905 -2.82491 -2.84401 -0.78379 1.29543 1.31465 -2.90831 -0.82909 3.09385 0.96398 -1.05323 -1.13986 3.01345 0.99624 0.98194 -1.14793 3.11804 -0.41188 1.67062 -2.54095 -2.56070 -0.47820 1.59342 1.63130 -2.56938 -0.49776 0.43180 2.56482 -1.64866 -1.60745 0.52558 2.59528 2.58497 -1.56518 0.50452 -0.01256 -2.14077 2.06838 -2.09659 2.05838 -0.01565 2.11211 -0.01610 -2.09013 -3.12179 -0.99258 1.03291 -0.98825 1.14096 -3.11674 1.03042 -3.12356 -1.09807 3.13183 0.99917 -1.02187 1.00314 -1.12952 3.13262 -1.01746 3.13306 1.11202 3.10666 0.97721 -1.04235 -1.04377 3.10997 1.09041 0.97820 -1.15125 3.11237 3.13113 0.99840 -1.02315 -1.02189 3.12857 1.10703 0.99764 -1.13508 3.12656 3.10631 -1.04286 0.97672 -1.04366 1.09036 3.10993 0.97822 3.11224 -1.15137 3.13422 -1.01973 1.00183 1.00070 3.12993 -1.13170 -1.01901 1.11022 3.13177 3.11556 0.98528 -1.03452 0.98678 -1.14350 3.11989 -1.03446 3.11844 1.09865 3.13724 -1.01646 1.00610 -1.01565 1.11383 3.13640 1.00444 3.13392 -1.12669 3.13033 -1.02028 0.99843 0.99975 3.13233 -1.13215 -1.01973 1.11285 3.13155 3.14067 1.04233 -1.04418 1.01217 -1.08617 3.11051 -1.01479 -3.11313 1.08354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.006980 0.002018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.421405e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 6 17 4 18 19 5 20 21 5 22 23 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 46 47 48 1.5522 1.5531 1.5438 1.1125 1.5568 1.1056 1.1091 1.5566 1.1095 1.1048 1.57 1.1058 1.1049 1.105 1.106 1.5461 1.1106 1.1113 1.5453 1.1106 1.1091 1.5453 1.1103 1.1104 1.5453 1.1104 1.1104 1.5453 1.1103 1.1104 1.5452 1.1104 1.1105 1.5455 1.1104 1.1103 1.5452 1.1105 1.1104 1.5459 1.1104 1.1104 1.5439 1.1094 1.1094 1.1057 1.1066 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A94 A95 A96 2 2 2 3 3 6 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 5 5 22 3 3 3 4 4 24 1 1 1 7 7 26 6 6 6 8 8 28 7 7 7 9 9 30 8 8 8 10 10 32 9 9 9 11 11 34 10 10 10 12 12 36 11 11 11 13 13 38 12 12 12 14 14 40 13 13 13 15 15 42 14 14 14 16 16 44 15 15 15 46 46 47 1 1 1 1 1 1 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 6 17 6 17 17 4 18 19 18 19 19 5 20 21 20 21 21 5 22 23 22 23 23 4 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 46 47 48 47 48 48 102.1354 113.9359 108.451 114.9988 108.3429 108.6209 105.1284 112.6992 108.7378 112.6994 110.317 107.23 104.8659 108.6339 113.2001 110.4018 112.376 107.3336 105.6982 110.4453 111.6028 110.3155 111.991 106.8436 105.8175 111.6603 110.2754 112.089 110.2358 106.8113 114.1518 109.1977 108.7939 108.8167 109.3341 106.2506 113.2686 109.1914 109.5715 109.252 109.0243 106.2954 113.2666 109.3359 109.1849 109.3218 109.2921 106.1954 113.5466 109.2049 109.2238 109.1278 109.3039 106.1703 113.2509 109.3695 109.1843 109.3146 109.274 106.205 113.5407 109.2433 109.1914 109.296 109.1452 106.1602 113.2843 109.2044 109.3667 109.2531 109.2897 106.1976 113.4877 109.199 109.2484 109.189 109.2837 106.1735 113.3364 109.293 109.3992 109.1859 109.1975 106.1791 113.0568 109.1361 109.1092 109.5613 109.5438 106.2016 111.5778 110.9886 110.9596 107.785 107.7977 107.5589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 3 3 3 6 6 6 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 3 3 3 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 1 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 7 26 27 7 26 27 7 26 27 5 22 23 5 22 23 5 22 23 4 24 25 4 24 25 4 24 25 3 24 25 3 24 25 3 24 25 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 46 47 48 46 47 48 46 47 38.63 161.7504 -79.5029 163.2673 -73.6123 45.1344 -75.6428 47.4776 166.2243 -39.0146 79.0283 -161.8541 -162.9424 -44.8995 74.218 75.3378 -166.6193 -47.5017 177.2488 55.2143 -60.3483 -65.3153 172.6502 57.0875 56.2537 -65.7809 178.6565 -23.6033 95.715 -145.5849 -146.7235 -27.4052 91.2949 93.4581 -147.2236 -28.5235 24.7234 146.9354 -94.4794 -92.1125 30.0994 148.6847 148.094 -89.6941 28.8912 -0.7068 -122.6441 118.5221 -120.1109 117.9518 -0.882 121.025 -0.9124 -119.7462 -178.8355 -56.8494 59.1948 -56.5921 65.394 -178.5617 59.0575 -178.9564 -62.9121 179.4313 57.2519 -58.5373 57.479 -64.7004 179.5105 -58.294 179.5266 63.7375 178.0683 56.0427 -59.6654 -59.7445 178.2299 62.5218 56.0968 -65.9289 178.3631 179.4086 57.2247 -58.5943 -58.523 179.2932 63.4741 57.1866 -64.9973 179.1837 178.0416 -59.6918 56.0074 -59.7439 62.5227 178.2219 56.0946 178.3612 -65.9396 179.5657 -58.4268 57.3931 57.3284 179.3358 -64.8443 -58.3744 63.633 179.4529 178.5026 56.4428 -59.2795 56.5223 -65.5375 178.7402 -59.2818 178.6584 62.9361 179.7402 -58.2386 57.6267 -58.1944 63.8268 179.6921 57.5418 179.563 -64.5717 179.3087 -58.4924 57.1516 57.2278 179.4267 -64.9293 -58.4656 63.7333 179.3773 179.926 59.6923 -59.8439 57.9653 -62.2684 178.1954 -58.1605 -178.3942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 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3.118008 2.598688 3.096430 2.540549 1.775750 0.000000 12.983755 14.333510 13.354547 15.436724 14.851437 11.764124 10.401312 9.216736 7.835704 6.695306 5.288959 4.253749 2.813510 2.178268 1.109358 2.182038 12.918888 14.531490 14.415193 13.318034 12.769655 15.869131 16.299608 15.456047 15.000563 11.823040 11.970220 10.350766 10.482395 9.319167 9.461901 7.956785 7.760308 6.824646 7.037070 5.170993 5.472364 4.783414 4.444819 3.142726 2.582817 3.093503 2.529755 0.000000 12.936163 14.304411 13.125376 15.344152 14.640573 11.729789 10.354857 9.193399 7.801332 6.682358 5.267027 4.249058 2.802631 2.177985 1.109447 2.181878 12.981616 14.628736 14.309049 12.977252 12.512213 15.871031 16.153620 15.133332 14.835631 11.930980 11.814218 10.442074 10.272461 9.476041 9.285227 7.709969 7.914137 7.050197 6.809230 5.436143 5.144419 4.446521 4.790021 2.574880 3.118481 2.537377 3.093458 1.774363 0.000000 15.114110 16.424671 15.423996 17.554475 16.951555 13.831356 12.520850 11.254592 9.940876 8.676132 7.361102 6.101583 4.781396 3.541000 2.204971 1.105700 15.150852 16.662190 16.399494 15.269582 14.867705 18.065104 18.356836 17.480222 17.173072 13.909398 13.904896 12.594497 12.551519 11.377968 11.328429 9.999118 10.025065 8.817527 8.780162 7.467740 7.455127 6.259820 6.280799 4.937054 4.939196 3.817051 3.823627 2.530085 2.531086 0.000000 14.380679 15.605700 14.839831 16.833660 16.374750 13.020464 11.809737 10.445145 9.257660 7.873749 6.733603 5.322418 4.287952 2.843977 2.198224 1.106604 14.437955 15.758915 15.545355 14.680352 14.387091 17.337886 17.615275 16.952594 16.656959 12.980115 13.081357 11.907987 11.977843 10.423455 10.503325 9.493000 9.368518 7.822984 7.967504 6.869615 7.071636 5.482571 5.221200 4.815172 4.483314 3.157260 2.622578 2.549332 3.108519 1.787349 0.000000 14.338204 15.579729 14.633243 16.749036 16.183106 12.990177 11.769297 10.425358 9.229062 7.863610 6.716840 5.319591 4.281103 2.844693 2.197820 1.106557 14.495049 15.850167 15.447453 14.370701 14.158052 17.340306 17.480293 16.657615 16.508030 13.080166 12.938954 11.988451 11.793970 10.565892 10.344596 9.286265 9.497544 8.022870 7.766951 7.072844 6.819705 5.190731 5.521098 4.462943 4.813736 2.612743 3.174380 3.108270 2.547356 1.787455 1.785464 0.000000 3.0631877 0.0765177 0.0755390 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= 207 207 207 207 207 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 12880 NPrTT= 62560 LenC2= 9480 LenP2D= 29420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.08D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 204 205 206 206 206 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -627.476464412099 -627.644191828571 -0.167727416472 -627.993962061543 -0.349770232972 -627.994240413946 -0.000278352403 -627.996235126908 -0.001994712962 -627.996243544043 -0.000008417136 -627.996545925387 -0.000302381343 -627.996546052698 -0.000000127311 -627.996546155503 -0.000000102805 -627.996546176126 -0.000000020624 -627.996546176292 -0.000000000165 -627.996546176335 -0.000000000044 -627.996546176 12 6.253891658418e+02 -3.523816206036e+03 1.236232880707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399662. IVT= 171862 IEndB= 171862 NGot= 402653184 MDV= 84948723 LenX= 84948723 LenY= 84898106 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42238902e-02 2.36167484e-02 3.73204204e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004466462 -0.007690476 -0.010284564 0.002952765 -0.006895594 0.004009481 -0.002426609 0.010507125 0.001954220 0.015738053 -0.005696187 0.003015792 0.006773833 0.014104249 -0.002009449 -0.006628519 0.002319318 0.006832234 -0.007052801 -0.004359093 -0.002633333 0.000219372 0.002661713 0.001691856 -0.000493314 -0.002881533 -0.001873777 0.003654526 0.004462581 0.003030228 -0.000299745 -0.006939862 -0.003808563 -0.002697175 0.004919008 0.001970741 0.003583743 -0.004307790 -0.002312360 0.003724300 0.007650797 0.005456351 -0.000735037 -0.004804522 -0.003894215 -0.006276127 0.001843705 0.001419687 -0.001225209 0.001934385 0.007211871 0.000065252 -0.006891065 0.003263500 -0.003584695 -0.003273593 -0.005956444 -0.004134792 -0.003364694 -0.006120261 -0.005089898 0.005252195 -0.000330995 0.004137078 -0.001250312 0.005090645 0.006407841 -0.001817181 -0.002350307 0.003710622 0.004675865 -0.003907592 0.001005801 0.005543328 0.003448721 -0.002288767 -0.007807581 0.003173288 0.002355336 -0.001316324 -0.007682894 0.000396186 0.002533514 0.007975548 0.001688053 0.007085824 -0.002994126 -0.000660294 -0.008016406 0.002980244 -0.000165901 -0.002559223 -0.008090440 0.000843601 0.008039449 -0.002831359 0.000062299 0.002295385 0.008101901 -0.000758764 -0.007806481 0.002665620 -0.000588469 -0.001880944 -0.007910266 0.000290984 0.002023761 0.008015909 0.000196977 0.007891729 -0.002611618 0.000223495 -0.001985164 -0.008095069 0.000362677 -0.007728381 0.002585361 -0.000088728 0.007872411 -0.002439121 -0.000437842 0.001771864 0.008024749 -0.000998216 -0.001342842 -0.007962093 -0.000473488 -0.007843927 0.002125984 0.001823339 0.001482411 0.007702115 0.001764206 0.007792305 -0.001573661 -0.008037800 0.001950571 0.001373187 -0.001209487 -0.007062038 0.001729861 -0.001162201 -0.001092284 -0.007176587 0.015738053 0.004934626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.006210664894 -628.006286569997 -0.000075905103 -628.006596366687 -0.000309796690 -628.006596346242 0.000000020445 -628.006596721384 -0.000000375142 -628.006596730956 -0.000000009572 -628.006596731194 -0.000000000238 -628.006596731234 -0.000000000040 -628.006596731 8 6.243138044620e+02 -3.491220367686e+03 1.220582308332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399662. IVT= 171862 IEndB= 171862 NGot= 402653184 MDV= 84948723 LenX= 84948723 LenY= 84898106 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.887048 -9.883840 -9.880998 -9.880978 -9.880948 -9.880886 -9.880857 -9.880841 -9.880790 -9.880726 -9.880616 -9.880189 -9.880105 -9.878592 -9.878404 -9.875895 -0.748654 -0.726002 -0.713652 -0.694838 -0.671070 -0.644214 -0.625857 -0.614762 -0.583003 -0.549476 -0.520451 -0.509232 -0.504066 -0.502797 -0.491296 -0.485819 -0.424626 -0.419851 -0.411877 -0.402080 -0.395506 -0.376076 -0.374639 -0.369023 -0.358759 -0.355546 -0.349211 -0.340310 -0.337835 -0.325501 -0.315430 -0.306769 -0.300216 -0.295057 -0.288093 -0.284159 -0.283218 -0.278783 -0.275985 -0.271510 -0.270088 -0.267230 -0.266724 -0.266190 -0.262596 -0.262301 -0.257978 -0.242212 0.085185 0.088239 0.088618 0.091970 0.094746 0.100370 0.107272 0.110926 0.113949 0.117656 0.128293 0.131732 0.134937 0.141852 0.149592 0.151621 0.153506 0.157353 0.160218 0.165085 0.166007 0.168072 0.172613 0.179236 0.182406 0.183520 0.186011 0.190448 0.195099 0.199004 0.200457 0.201864 0.204188 0.212638 0.214838 0.221141 0.229532 0.231645 0.236637 0.239686 0.242691 0.249805 0.257108 0.260087 0.262117 0.271248 0.276683 0.279366 0.281918 0.282990 0.292588 0.296278 0.309182 0.311502 0.312840 0.315529 0.319515 0.323708 0.327553 0.336096 0.339507 0.347980 0.360221 0.370906 0.375097 0.378028 0.384986 0.391840 0.393705 0.400052 0.414498 0.422110 0.428386 0.437818 0.456447 0.462342 0.467926 0.477073 0.481066 0.487873 0.496979 0.509101 0.511040 0.518043 0.528146 0.529781 0.545924 0.556484 0.560371 0.571993 0.592825 0.622551 0.651570 0.669259 0.697420 0.774859 0.841711 0.857793 0.868794 0.892011 0.916832 0.944658 0.950573 0.951636 0.964609 0.972318 0.978000 0.991158 0.992630 1.002161 1.017001 1.019746 1.024319 1.032140 1.036572 1.062074 1.076023 1.079176 1.088250 1.098126 1.116864 1.121905 1.133860 1.139183 1.149737 1.160911 1.167790 1.172736 1.180155 1.183588 1.189666 1.190417 1.197326 1.222402 1.233473 1.270933 1.275524 1.335810 1.350023 1.388663 1.448158 1.483903 1.539801 1.595565 22.474455 22.513205 22.553599 22.579935 22.600723 22.618599 22.622794 22.638722 22.656792 22.672121 22.684611 22.692471 22.697914 22.699824 22.703515 22.708999 15.958808 15.958934 15.959342 15.959134 15.958265 15.957844 15.958367 15.958340 15.957975 15.957528 15.957783 15.958412 15.957070 15.957664 15.957894 15.957730 1.294898 1.311476 1.323313 1.341800 1.366058 1.395212 1.391270 1.427365 1.450302 1.461055 1.417023 1.135009 1.242868 1.248544 1.343207 1.177491 0.820354 0.894808 0.840885 1.009095 0.871275 0.949515 1.004313 1.112330 1.006689 0.994026 1.049723 1.230834 1.044219 1.111589 1.083825 1.237744 1.275045 1.137042 1.175090 1.241891 1.266394 1.140705 1.185385 1.180395 1.090979 1.270795 1.011191 1.169440 1.137049 1.137019 1.250166 1.569110 1.006722 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2.912453 2.714732 2.966071 2.824287 2.553633 2.632144 2.577125 2.623310 2.611846 2.623937 2.555092 2.554019 2.618586 2.573625 2.622514 2.561491 2.562290 2.569685 2.563763 2.643068 2.608407 2.611033 2.708038 2.776995 2.686952 2.722918 2.871782 2.770271 2.805419 2.804030 2.843253 2.897585 57.418707 57.418818 57.418245 57.416914 57.414637 57.410195 57.409522 57.404012 57.395580 57.386674 57.381489 57.376879 57.371113 57.372909 57.375532 57.375077 6.243138044620D+02 PT1481.800S 2017-07-12T10:51:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.023209 -0.523541 -0.506586 -0.440364 -0.454688 -0.475691 -0.396563 -0.402136 -0.402579 -0.393841 -0.403827 -0.393138 -0.387264 -0.365965 -0.367707 -0.704176 0.223989 0.227312 0.206880 0.201339 0.233433 0.222032 0.209937 0.211264 0.218916 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 1 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.17437 0.81410 0.72545 0.55377 0.86223 0.84729 0.89327 -0.00081 -0.01214 0.13115 1.17433 0.81419 0.72379 0.64111 0.84754 0.88829 0.91178 0.08053 0.16400 0.24779 1.17433 0.81422 0.72469 0.63518 0.86362 0.88688 0.89810 0.12213 0.16590 0.20035 1.17433 0.81425 0.72446 0.61641 0.88730 0.83882 0.91676 0.14795 0.08255 0.22298 1.17433 0.81424 0.72395 0.62369 0.85216 0.87473 0.91591 0.09513 0.13963 0.22015 1.17431 0.81416 0.72353 0.63657 0.86168 0.88636 0.90414 0.05878 0.17337 0.21014 1.17430 0.81419 0.72279 0.62285 0.85963 0.88688 0.90663 0.04725 0.16089 0.19417 1.17431 0.81420 0.72307 0.62152 0.85995 0.88436 0.90688 0.04678 0.15605 0.19862 1.17431 0.81421 0.72337 0.61921 0.85973 0.88500 0.90610 0.05033 0.15771 0.19706 1.17431 0.81421 0.72345 0.61893 0.85953 0.88565 0.90571 0.05053 0.15850 0.19651 1.17431 0.81421 0.72354 0.61849 0.85972 0.88606 0.90495 0.04959 0.15881 0.19405 1.17431 0.81421 0.72357 0.61849 0.85947 0.88662 0.90463 0.05021 0.15961 0.19198 1.17431 0.81422 0.72389 0.61752 0.85998 0.88690 0.90397 0.04666 0.15845 0.18613 1.17432 0.81423 0.72488 0.61173 0.85899 0.88669 0.90336 0.04152 0.15477 0.18336 1.17431 0.81428 0.72450 0.60682 0.85316 0.88965 0.90568 0.04655 0.15959 0.18190 1.17427 0.81436 0.72499 0.68403 0.88174 0.90654 0.91008 0.16510 0.21343 0.22238 0.51676 0.27869 0.51601 0.26272 0.51439 0.29032 0.51395 0.29625 0.51672 0.25740 0.51658 0.26788 0.51604 0.28112 0.51594 0.27991 0.51635 0.27120 0.51403 0.28631 0.51314 0.29479 0.51380 0.29474 0.51550 0.27797 0.51393 0.29338 0.51386 0.29359 0.51391 0.29337 0.51399 0.29228 0.51394 0.29191 0.51391 0.29311 0.51393 0.29265 0.51385 0.29425 0.51378 0.29496 0.51382 0.29365 0.51364 0.29783 0.51370 0.29666 0.51352 0.29927 0.51354 0.29858 0.51419 0.29094 0.51416 0.29145 0.51145 0.27382 0.51095 0.27944 0.51096 0.27945 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.011320 -0.493354 -0.485402 -0.425815 -0.433917 -0.443046 -0.389585 -0.385743 -0.387021 -0.387314 -0.383717 -0.383113 -0.372014 -0.353827 -0.356439 -0.696904 0.204549 0.221266 0.195291 0.189793 0.225877 0.215543 0.202831 0.204147 0.212451 0.199660 0.192076 0.191466 0.206528 0.192697 0.192557 0.192727 0.193733 0.194151 0.192979 0.193426 0.191897 0.191256 0.192527 0.188534 0.189641 0.187206 0.187882 0.194867 0.194398 0.214729 0.209615 0.209590 0.00000 9.45051816e-03 1.09876655e-02 3.72329454e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0240 0.0279 0.0946 0.1016 -108.0897 -105.5475 -103.0288 -0.2261 -0.0478 -0.8778 -2.5344 0.0078 2.5266 -0.2261 -0.0478 -0.8778 43.8397 -0.1486 -0.3812 7.6105 3.2888 4.4067 14.2860 -0.3905 1.9739 3.4518 -19208.0764 -515.6628 -249.2086 -59.6450 -51.6270 -15.6938 -7.0009 5.8343 4.5833 -3232.6472 -3107.8986 -129.8391 -17.9106 6.1218 -5.2152 0 -628.0065967 9.283E-9 2.435E-5 -1.8842664,0.0058324,1.8784341,-0.1681149,-0.0355696,-0.6526412 C01 [X(C16H32)] 0.0094505 0.0109877 0.0372329 @ 0.000003346 0.000021395 0.000048358 -0.000034641 -0.000009608 -0.000027262 -0.000064589 -0.000031221 -0.000036566 -0.000000355 0.000030588 -0.000004701 0.000031993 -0.000003895 0.000013671 0.000016534 -0.000050546 -0.000043656 0.000028438 0.000039804 0.000031560 -0.000031440 -0.000044306 -0.000006995 0.000035232 0.000030579 0.000032365 -0.000003354 -0.000064968 -0.000027648 -0.000021146 0.000086883 0.000059228 0.000022393 -0.000051508 -0.000023509 -0.000021408 0.000043067 0.000026460 0.000007494 -0.000088618 -0.000055747 0.000030006 0.000084653 0.000048730 -0.000008564 -0.000044339 -0.000032143 0.000004905 0.000007087 -0.000019833 0.000011332 -0.000001968 0.000016845 0.000008026 0.000002173 0.000012202 0.000010921 -0.000002304 0.000015616 0.000005884 0.000017269 0.000005459 0.000011832 0.000002715 0.000009273 0.000010087 -0.000006242 0.000002681 0.000001470 0.000007950 -0.000006404 0.000000641 0.000008043 0.000003183 -0.000002092 0.000011035 0.000011910 -0.000001590 0.000016483 0.000021090 -0.000008433 0.000000559 0.000000850 -0.000006784 -0.000005998 -0.000016785 0.000006451 0.000001688 -0.000000711 -0.000004230 0.000007512 0.000001335 0.000004609 -0.000005191 -0.000014127 -0.000010369 0.000005461 -0.000004537 0.000007291 0.000006106 0.000002087 -0.000006310 0.000015236 0.000006987 -0.000003861 -0.000010830 -0.000021062 0.000007867 -0.000023946 -0.000014450 -0.000000027 0.000009268 0.000003381 0.000000221 0.000003537 0.000003037 0.000005726 -0.000009860 -0.000015832 -0.000003665 -0.000004903 -0.000003221 -0.000002514 0.000015934 0.000019317 -0.000001270 0.000015985 0.000006346 -0.000005480 -0.000020496 -0.000016304 -0.000011636 -0.000022991 -0.000019544 -0.000011734 0.000007862 -0.000000643 -0.000003372 0.000004986 0.000009428 -0.000003832 -0.000000118 0.000000281 192.17119999999994 AuxInfo=1/0/N:16,15,14,13,12,11,10,9,8,7,4,5,6,2,3,1/E:(11,12)(14,15)/rA:48CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000138830 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H32)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,10,9,8,7,4,5,6,2,3,1/E:(11,12)(14,15)/rA:48CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19211.inp" -scrdir="/scratch/" chk=000138830-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 000138830 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000097 0.000024 0.038841 0.009506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.986035e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1018.3176615215 224 512 224 64 64 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:16,15,14,13,12,11,10,9,8,7,4,5,6,2,3,1/E:(11,12)(14,15)/rA:48CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552246 0.000000 1.553085 2.415603 0.000000 2.468691 1.556797 2.494036 0.000000 2.464854 2.492240 1.556587 1.570026 0.000000 1.543837 2.595655 2.611905 3.872081 3.877054 0.000000 2.593661 3.984503 3.215194 5.046210 4.672350 1.546094 0.000000 3.971480 5.176536 4.638164 6.402555 6.126081 2.581859 1.545297 0.000000 5.174630 6.526206 5.632445 7.624355 7.142901 3.964698 2.581189 1.545327 0.000000 6.521277 7.761808 7.033708 8.963742 8.561831 5.167052 3.966327 2.585306 1.545264 0.000000 7.755533 9.091476 8.144143 10.202553 9.665409 6.510785 5.161989 3.966471 2.580921 1.545319 0.000000 9.089302 10.346863 9.521370 11.532914 11.058668 7.751835 6.512416 5.170327 3.966003 2.585150 1.545188 0.000000 10.336714 11.665164 10.683607 12.780943 12.207491 9.078090 7.743072 6.513673 5.162276 3.966862 2.581506 1.545502 0.000000 11.662922 12.931014 12.044612 14.105304 13.583260 10.335744 9.078409 7.754548 6.511950 5.169574 3.965980 2.584502 1.545168 0.000000 12.918612 14.243026 13.236369 15.360151 14.760465 11.653008 10.324960 9.081946 7.744531 6.514587 5.164005 3.967396 2.582596 1.545900 0.000000 14.233285 15.508050 14.581292 16.673982 16.118942 12.912632 11.645431 10.331710 9.072671 7.746904 6.506938 5.161897 3.961553 2.577406 1.543923 0.000000 1.112494 2.177199 2.176511 2.815092 2.806422 2.172071 2.803306 4.240143 5.268351 6.682443 7.811174 9.203440 10.375317 11.751562 12.948423 14.306283 0.000000 2.226244 1.105551 3.406152 2.230294 3.420807 3.001078 4.396247 5.467162 6.843807 8.014831 9.368784 10.584312 11.922856 13.161348 14.490362 15.734277 2.476364 0.000000 2.178440 1.109083 2.796933 2.202883 3.026080 2.725596 4.214206 5.200372 6.637052 7.746675 9.146834 10.311089 11.687886 12.882264 14.243951 15.450123 3.078997 1.782889 0.000000 2.178121 2.791295 1.109495 3.016973 2.204095 2.744588 3.396599 4.595797 5.643322 6.922901 8.082732 9.376268 10.581835 11.878803 13.108364 14.401589 3.078578 3.855768 2.722538 0.000000 2.232589 3.408847 1.104771 3.424919 2.225485 3.031414 3.084393 4.531991 5.249997 6.718519 7.668136 9.106658 10.159654 11.572945 12.683213 14.073744 2.483052 4.301077 3.861776 1.783782 0.000000 3.023567 2.202039 3.245370 1.105763 2.212054 4.479309 5.571576 6.967811 8.134490 9.510524 10.706952 12.070554 13.283833 14.638004 15.863383 17.203696 2.970580 2.419267 3.063931 3.970430 3.997166 0.000000 3.383982 2.216094 3.266960 1.104920 2.232716 4.636764 5.908305 7.181788 8.465681 9.746147 11.031722 12.315751 13.601573 14.887673 16.174245 17.455479 3.876848 2.802878 2.403303 3.497132 4.253704 1.775276 0.000000 3.387517 3.277612 2.216704 2.234020 1.105016 4.653737 5.427998 6.814547 7.807990 9.188665 10.276509 11.643368 12.781844 14.137594 15.307794 16.650877 3.870869 4.263254 3.525053 2.411729 2.788451 2.955245 2.399367 0.000000 3.006734 3.231576 2.199828 2.211178 1.105960 4.473405 5.049077 6.573909 7.441632 8.928602 9.923554 11.377093 12.441343 13.870002 14.978334 16.383837 2.943562 3.975931 3.969712 3.068240 2.415696 2.336524 2.963255 1.775141 0.000000 2.178152 2.803655 3.548328 4.265791 4.609286 1.110561 2.175175 2.793027 4.235111 5.272891 6.675310 7.825924 9.198780 10.396783 11.751673 12.966521 2.535956 2.787799 2.948880 3.747239 4.029290 4.722640 5.000608 5.456039 5.168383 0.000000 2.173455 2.837600 2.832527 4.098485 4.097382 1.111311 2.182458 2.820826 4.262905 5.290964 6.699503 7.832770 9.213951 10.393545 11.757155 12.955723 3.087134 3.393882 2.519700 2.513943 3.388917 4.902645 4.645759 4.657555 4.891427 1.777385 0.000000 2.816860 4.254707 3.554278 5.209869 4.850596 2.180091 1.110616 2.180179 2.806128 4.260320 5.279835 6.702371 7.826279 9.222101 10.392481 11.763719 2.568210 4.514712 4.731629 4.030942 3.272132 5.527185 6.188009 5.731520 5.001538 2.537149 3.097357 0.000000 2.840334 4.300781 2.878295 5.106973 4.406805 2.183855 1.109062 2.176069 2.808316 4.240134 5.271468 6.669245 7.805832 9.178394 10.360841 11.712471 3.143261 4.931368 4.493925 2.949497 2.484968 5.716350 5.936102 5.016120 4.757996 3.093971 2.533250 1.776152 0.000000 4.247128 5.269766 5.212910 6.632221 6.600005 2.806097 2.181055 1.110331 2.180897 2.830180 4.263359 5.313283 6.710496 7.865520 9.236403 10.427359 4.425458 5.338126 5.308415 5.248465 5.244082 7.109534 7.405802 7.372376 7.050864 2.558047 3.141402 2.540193 3.093068 0.000000 4.263293 5.310497 4.775435 6.552468 6.278836 2.813822 2.179165 1.110425 2.180582 2.801314 4.250296 5.271386 6.684197 7.813559 9.198469 10.368528 4.780326 5.699335 5.103930 4.471659 4.787101 7.257369 7.198745 6.828975 6.875927 3.118853 2.596317 3.095226 2.527215 1.775851 0.000000 5.285532 6.710735 5.429986 7.647659 6.952878 4.244703 2.794163 2.179442 1.110413 2.178386 2.811949 4.243043 5.274854 6.673422 7.811228 9.180409 5.432916 7.185313 6.811426 5.376692 4.899795 8.213316 8.471409 7.511289 7.222750 4.764525 4.452705 3.103149 2.563242 3.095649 2.547227 0.000000 5.301420 6.701562 5.852180 7.745849 7.279758 4.257861 2.822808 2.179645 1.110357 2.180629 2.804233 4.259290 5.279199 6.700189 7.826695 9.213881 5.158988 6.922601 6.982306 6.065004 5.387507 8.115649 8.674567 8.042587 7.430758 4.428768 4.801084 2.591345 3.155745 2.524676 3.095609 1.775570 0.000000 6.704541 7.833593 7.435858 9.141310 8.919960 5.288735 4.263881 2.811177 2.181439 1.110302 2.180776 2.829887 4.264289 5.310739 6.710788 7.852725 6.819637 7.938249 7.822931 7.376746 7.231362 9.630941 9.921553 9.619846 9.302714 5.158572 5.466414 4.474181 4.784089 2.600991 3.108930 3.095448 2.543311 0.000000 6.696439 7.848774 7.110153 9.063109 8.656947 5.285647 4.247806 2.818963 2.179082 1.110362 2.180293 2.800818 4.249379 5.271094 6.683982 7.807191 7.031173 8.176700 7.680684 6.825821 6.874043 9.717196 9.750715 9.182076 9.136704 5.459481 5.173707 4.788140 4.415226 3.169885 2.577973 2.527597 3.095362 1.775889 0.000000 7.851333 9.225139 8.314969 10.305020 9.784245 6.699927 5.298540 4.258774 2.823008 2.179907 1.110378 2.180476 2.805905 4.257984 5.281499 6.693079 7.748917 9.429436 9.405869 8.399483 7.784765 10.703461 11.203448 10.474827 9.934783 6.799935 7.060185 5.181203 5.483500 4.444022 4.788544 3.160545 2.589955 2.524857 3.095578 0.000000 7.814128 9.212013 7.990272 10.204797 9.509279 6.673433 5.255674 4.244867 2.793377 2.179318 1.110492 2.178605 2.811764 4.245422 5.277480 6.674863 7.901813 9.607251 9.266470 7.889404 7.414082 10.748367 11.023855 10.039009 9.739585 7.011894 6.817060 5.419720 5.129190 4.787741 4.451075 2.566046 3.098977 3.095496 2.546833 1.775531 0.000000 9.207353 10.406344 9.563935 11.600609 11.118095 7.826446 6.679639 5.288596 4.246855 2.817776 2.179266 1.110350 2.180174 2.802912 4.250276 5.267304 9.451188 10.704805 10.256800 9.290679 9.204882 12.224846 12.309998 11.622005 11.525291 7.953052 7.749323 7.041742 6.768201 5.506677 5.154146 4.417211 4.786556 3.167740 2.576280 3.095439 2.529205 0.000000 9.235382 10.412741 9.834810 11.685184 11.352365 7.843749 6.710409 5.294244 4.264561 2.812268 2.181363 1.110339 2.180641 2.825020 4.262409 5.294456 9.321589 10.539602 10.376209 9.724408 9.505906 12.182365 12.466525 11.998627 11.690450 7.760017 7.957233 6.858769 7.039213 5.202824 5.440552 4.787865 4.474841 2.601969 3.110588 2.542071 3.095639 1.775824 0.000000 10.368525 11.748855 10.555125 12.770937 12.071759 9.185500 7.793520 6.677742 5.259190 4.247101 2.797622 2.179583 1.110498 2.179159 2.812262 4.247074 10.428258 12.099898 11.774353 10.426592 9.955702 13.303269 13.585225 12.580865 12.279958 9.435911 9.293675 7.904780 7.698443 7.046203 6.809802 5.135557 5.423020 4.790366 4.449626 3.107076 2.569687 2.544034 3.095586 0.000000 10.416903 11.775550 10.826506 12.871517 12.314062 9.220439 7.843262 6.700782 5.296435 4.258158 2.820562 2.180136 1.110380 2.180300 2.808602 4.252448 10.337007 11.974070 11.896631 10.837529 10.262724 13.289397 13.749370 12.955209 12.463982 9.291742 9.484766 7.769058 7.963058 6.826867 7.043166 5.483417 5.178108 4.446131 4.786974 2.588374 3.154633 3.095621 2.527534 1.775694 0.000000 11.748893 12.973853 12.068872 14.153695 13.621954 10.387492 9.193115 7.830627 6.681393 5.288435 4.249357 2.816822 2.180452 1.110422 2.179705 2.798705 11.940186 13.255512 12.834748 11.801990 11.639201 14.758703 14.876131 14.109227 13.981125 10.491235 10.326676 9.465498 9.241555 7.997756 7.731974 6.776031 7.041835 5.502170 5.154236 4.787788 4.425208 2.577990 3.159382 2.532527 3.096199 0.000000 11.789401 12.995031 12.305424 14.242270 13.835802 10.415367 9.233302 7.847168 6.709035 5.294061 4.263504 2.813729 2.181844 1.110444 2.179873 2.808615 11.859080 13.137447 12.943256 12.164469 11.902308 14.744325 15.023483 14.442641 14.142498 10.358075 10.495199 9.351335 9.461832 7.801228 7.934170 7.042664 6.854485 5.200577 5.443527 4.469388 4.789226 3.118009 2.598689 3.096429 2.540548 1.775750 0.000000 12.983755 14.333510 13.354548 15.436724 14.851436 11.764124 10.401312 9.216736 7.835704 6.695306 5.288958 4.253749 2.813510 2.178268 1.109358 2.182038 12.918888 14.531489 14.415194 13.318033 12.769654 15.869131 16.299609 15.456047 15.000563 11.823040 11.970220 10.350766 10.482395 9.319166 9.461901 7.956785 7.760308 6.824645 7.037069 5.170993 5.472363 4.783414 4.444819 3.142726 2.582817 3.093503 2.529755 0.000000 12.936163 14.304410 13.125376 15.344151 14.640572 11.729788 10.354857 9.193399 7.801332 6.682357 5.267026 4.249057 2.802631 2.177985 1.109447 2.181878 12.981616 14.628735 14.309049 12.977251 12.512212 15.871031 16.153620 15.133331 14.835630 11.930980 11.814217 10.442074 10.272460 9.476040 9.285227 7.709969 7.914137 7.050197 6.809229 5.436143 5.144418 4.446520 4.790021 2.574880 3.118481 2.537376 3.093458 1.774363 0.000000 15.114110 16.424671 15.423996 17.554474 16.951554 13.831356 12.520850 11.254592 9.940876 8.676132 7.361101 6.101582 4.781396 3.541000 2.204971 1.105699 15.150851 16.662190 16.399494 15.269582 14.867705 18.065103 18.356836 17.480221 17.173072 13.909397 13.904896 12.594498 12.551519 11.377967 11.328429 9.999118 10.025064 8.817527 8.780161 7.467740 7.455127 6.259820 6.280800 4.937053 4.939196 3.817050 3.823627 2.530084 2.531086 0.000000 14.380679 15.605700 14.839830 16.833659 16.374749 13.020464 11.809736 10.445145 9.257660 7.873749 6.733602 5.322418 4.287952 2.843976 2.198223 1.106603 14.437955 15.758914 15.545355 14.680351 14.387090 17.337886 17.615275 16.952594 16.656959 12.980115 13.081357 11.907987 11.977843 10.423454 10.503325 9.492999 9.368518 7.822983 7.967503 6.869615 7.071635 5.482571 5.221200 4.815172 4.483313 3.157260 2.622578 2.549332 3.108518 1.787349 0.000000 14.338205 15.579729 14.633243 16.749035 16.183106 12.990177 11.769297 10.425358 9.229062 7.863610 6.716840 5.319591 4.281103 2.844693 2.197821 1.106558 14.495049 15.850167 15.447453 14.370700 14.158051 17.340305 17.480293 16.657615 16.508030 13.080166 12.938954 11.988451 11.793970 10.565891 10.344596 9.286265 9.497544 8.022869 7.766950 7.072844 6.819705 5.190730 5.521098 4.462943 4.813736 2.612743 3.174380 3.108270 2.547356 1.787456 1.785464 0.000000 C16H32 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:16,15,14,13,12,11,10,9,8,7,4,5,6,2,3,1/E:(11,12)(14,15)/rA:48CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0631877 0.0765177 0.0755390 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= 12880 NPrTT= 62560 LenC2= 9480 LenP2D= 29420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.08D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 204 205 206 206 206 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -627.529876964907 -627.682368175692 -0.152491210786 -628.004528946353 -0.322160770661 -628.004568155631 -0.000039209278 -628.006283287331 -0.001715131700 -628.006291428254 -0.000008140923 -628.006589499845 -0.000298071591 -628.006589629883 -0.000000130038 -628.006589740125 -0.000000110241 -628.006589761525 -0.000000021400 -628.006589761745 -0.000000000220 -628.006589761764 -0.000000000019 -628.006589762 12 6.243138386099e+02 -3.491220403437e+03 1.220582313544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400046. IVT= 172246 IEndB= 172246 NGot= 939524096 MDV= 621819251 LenX= 621819251 LenY= 621768634 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= 25200 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323241728. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.42D+02 2.52D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 4.21D+00 2.77D-01. 144 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.17D-02 8.21D-03. 142 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.55D-06 9.87D-05. 47 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 4.07D-11 4.97D-07. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.80D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 624 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.682 -0.673 151.428 0.582 -1.049 140.997 260.024 -0.328 252.758 -0.185 0.680 252.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2468.100S 2017-07-12T11:02:34.000+02:00 -9.88705 -9.88384 -9.88100 -9.88098 -9.88095 -9.88089 -9.88086 -9.88084 -9.88079 -9.88073 -9.88062 -9.88019 -9.88010 -9.87859 -9.87840 -9.87590 -0.74865 -0.72600 -0.71365 -0.69484 -0.67107 -0.64421 -0.62586 -0.61476 -0.58300 -0.54948 -0.52045 -0.50923 -0.50407 -0.50280 -0.49129 -0.48582 -0.42463 -0.41985 -0.41188 -0.40208 -0.39551 -0.37608 -0.37464 -0.36902 -0.35876 -0.35555 -0.34921 -0.34031 -0.33784 -0.32550 -0.31543 -0.30677 -0.30022 -0.29506 -0.28809 -0.28416 -0.28322 -0.27878 -0.27599 -0.27151 -0.27009 -0.26723 -0.26672 -0.26619 -0.26260 -0.26230 -0.25798 -0.24221 0.08518 0.08824 0.08862 0.09197 0.09475 0.10037 0.10727 0.11093 0.11395 0.11766 0.12829 0.13173 0.13494 0.14185 0.14959 0.15162 0.15351 0.15735 0.16022 0.16509 0.16601 0.16807 0.17261 0.17924 0.18241 0.18352 0.18601 0.19045 0.19510 0.19900 0.20046 0.20186 0.20419 0.21264 0.21484 0.22114 0.22953 0.23165 0.23664 0.23969 0.24269 0.24980 0.25711 0.26009 0.26212 0.27125 0.27668 0.27937 0.28192 0.28299 0.29259 0.29628 0.30918 0.31150 0.31284 0.31553 0.31952 0.32371 0.32755 0.33610 0.33951 0.34798 0.36022 0.37091 0.37510 0.37803 0.38499 0.39184 0.39370 0.40005 0.41450 0.42211 0.42839 0.43782 0.45645 0.46234 0.46793 0.47707 0.48107 0.48787 0.49698 0.50910 0.51104 0.51804 0.52815 0.52978 0.54593 0.55648 0.56037 0.57199 0.59282 0.62255 0.65157 0.66926 0.69742 0.77486 0.84171 0.85779 0.86879 0.89201 0.91683 0.94466 0.95057 0.95164 0.96461 0.97232 0.97800 0.99116 0.99263 1.00216 1.01700 1.01975 1.02432 1.03214 1.03657 1.06207 1.07602 1.07918 1.08825 1.09813 1.11686 1.12191 1.13386 1.13918 1.14974 1.16091 1.16779 1.17274 1.18015 1.18359 1.18967 1.19042 1.19733 1.22240 1.23347 1.27093 1.27552 1.33581 1.35002 1.38866 1.44816 1.48390 1.53980 1.59556 22.47446 22.51321 22.55360 22.57994 22.60072 22.61860 22.62280 22.63872 22.65679 22.67212 22.68461 22.69247 22.69791 22.69982 22.70352 22.70900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.011312 -0.493332 -0.485373 -0.425818 -0.433921 -0.443048 -0.389591 -0.385742 -0.387021 -0.387317 -0.383716 -0.383117 -0.372012 -0.353833 -0.356434 -0.696911 0.204554 0.221262 0.195284 0.189778 0.225877 0.215540 0.202830 0.204145 0.212452 0.199662 0.192073 0.191466 0.206529 0.192698 0.192556 0.192727 0.193732 0.194152 0.192980 0.193426 0.191897 0.191257 0.192528 0.188534 0.189641 0.187207 0.187884 0.194866 0.194397 0.214731 0.209617 0.209592 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 C C C C C C C C C C C C C C C C 0.215865 -0.076787 -0.069718 -0.007448 -0.017325 -0.051313 0.008404 -0.000488 -0.000561 -0.000184 0.001607 0.000667 0.006163 0.021258 0.032830 -0.062971 0.00000 -9.43374839e-03 1.04350234e-02 -3.73707915e-02 2.26682348e+02 -6.73271611e-01 1.51427801e+02 5.81527674e-01 -1.04928914e+00 1.40996576e+02 -6.8721 -0.0015 -0.0007 0.0012 3.1087 15.7022 21.5419 25.1626 28.6858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0178 22.9522 27.6415 39.0585 44.3626 66.7339 68.1493 79.4624 101.6762 115.5004 126.8683 132.9719 147.5305 152.9115 154.8676 182.6678 223.1793 233.6842 286.2976 308.0052 376.0861 416.8245 431.0185 479.1472 497.4038 576.3107 619.3762 718.7541 721.1953 726.2441 738.3182 754.9412 767.5922 801.7861 809.8837 849.2133 868.3968 888.3125 890.8217 912.8365 945.7776 953.0532 964.5988 981.1736 982.2146 991.7871 1016.2740 1020.5766 1033.0479 1050.2319 1056.0244 1061.7208 1070.9914 1077.8880 1080.5387 1083.0332 1111.3538 1112.6614 1129.0561 1175.8261 1178.9046 1184.9509 1198.6412 1204.0962 1215.3436 1223.3781 1235.2044 1239.9607 1257.3128 1261.1059 1271.2659 1276.4113 1278.3322 1284.3655 1286.8596 1290.0205 1293.7722 1296.9628 1297.3866 1297.5484 1301.3703 1311.0622 1323.0114 1338.0137 1346.4123 1353.0154 1354.0715 1356.5748 1357.6300 1389.7416 1456.8799 1458.4635 1459.8190 1461.5161 1462.7602 1463.4104 1466.4962 1471.0307 1472.1152 1473.8547 1477.3701 1477.4742 1482.1057 1486.0134 1488.8396 1491.3305 2940.8864 2945.6487 2947.8644 2948.0766 2949.4929 2950.1055 2951.8644 2955.5809 2959.8993 2963.5279 2967.5072 2970.1919 2971.3369 2977.6949 2980.3619 2983.0844 2986.9037 2990.2605 2991.3682 2997.9336 3006.7649 3007.4472 3017.4990 3027.6015 3034.5548 3036.6979 3042.4165 3049.4826 3053.8947 3067.6986 3070.1656 3074.2179 2.3955 2.2991 3.0657 1.8720 2.9794 1.6666 3.2494 3.0429 1.6986 2.5850 3.2751 1.8375 2.4367 3.2190 2.0525 2.3586 2.7609 1.1130 3.4138 3.4965 2.6703 2.8718 2.3425 2.7338 3.0440 2.7030 2.6743 1.0590 1.0671 1.0873 1.1336 1.2360 1.1682 1.3936 1.3702 1.6560 1.9224 1.9084 2.2416 1.3705 1.7176 1.6292 1.3789 1.8125 1.9896 4.4245 3.3292 1.1673 3.1239 1.5028 2.8930 2.1953 2.6628 2.3145 2.1325 2.2211 1.8525 2.1953 3.1301 1.4932 1.7189 1.5557 1.3931 1.3989 1.4228 1.3143 1.3313 1.3393 1.2872 1.2618 1.2994 1.2297 1.0193 1.2106 1.0730 1.1745 1.1515 1.2616 1.1792 1.1708 1.2501 1.3199 1.4061 1.4423 1.5309 1.7161 1.6306 1.6491 1.6318 1.2181 1.0757 1.0725 1.0749 1.0726 1.0764 1.0706 1.0818 1.0848 1.0848 1.0827 1.0630 1.0634 1.0892 1.0934 1.0928 1.1000 1.0767 1.0639 1.0584 1.0587 1.0590 1.0590 1.0596 1.0597 1.0595 1.0588 1.0585 1.0635 1.0366 1.0638 1.0958 1.0964 1.0972 1.0612 1.0991 1.1016 1.0910 1.0775 1.1044 1.1048 1.0997 1.1037 1.1044 1.0996 1.1015 1.1006 1.0993 1.1046 0.0004 0.0007 0.0014 0.0017 0.0035 0.0044 0.0089 0.0113 0.0103 0.0203 0.0311 0.0191 0.0312 0.0443 0.0290 0.0464 0.0810 0.0358 0.1649 0.1954 0.2225 0.2940 0.2564 0.3698 0.4437 0.5289 0.6045 0.3223 0.3270 0.3379 0.3641 0.4150 0.4056 0.5278 0.5295 0.7036 0.8541 0.8873 1.0481 0.6729 0.9052 0.8719 0.7559 1.0281 1.1309 2.5642 2.0259 0.7163 1.9642 0.9766 1.9008 1.4580 1.7996 1.5843 1.4670 1.5349 1.3481 1.6013 2.3510 1.2164 1.4075 1.2870 1.1792 1.1950 1.2382 1.1589 1.1967 1.2133 1.1989 1.1824 1.2373 1.1804 0.9813 1.1766 1.0469 1.1516 1.1356 1.2503 1.1695 1.1614 1.2473 1.3368 1.4501 1.5213 1.6351 1.8509 1.7615 1.7880 1.7721 1.3861 1.3452 1.3442 1.3496 1.3499 1.3570 1.3508 1.3707 1.3830 1.3851 1.3857 1.3670 1.3677 1.4097 1.4225 1.4272 1.4415 5.4866 5.4390 5.4190 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