Gaussian 09 GINC-KIMIK2108 CBGUSER 000032538 EM64L-G09RevD.01 30-Apr-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 272.64000319999985 0 1 AuxInfo=1/0/N:12,13,11,17,19,10,8,16,9,14,15,6,18,20,7,5,4,1,2,3/E:(1,2)/CRV:4.3,5.3,8.3,11.3,13.3,14.3/rA:43ClFNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s4;s6s7;s6s8;s4;s5;s5;s3;s14;s15;s15;s1s16;s17;s2s18s19;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17240.inp" -scrdir="/scratch/" chk=000032538.chk nprocshared=8 mem=21GB #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 000032538 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 35 19 14 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 34.9688527 18.9984033 14.0030740 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 3 1 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 18 20 7 14 38 5 7 8 11 6 12 13 9 10 21 9 22 10 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 15 39 40 16 17 18 41 19 42 20 20 43 1.7216 1.3407 1.4568 1.4565 1.0197 1.5631 1.5638 1.5572 1.5185 1.5515 1.5421 1.5429 1.5486 1.5442 1.0925 1.5446 1.0977 1.5376 1.0944 1.0958 1.0956 1.0951 1.095 1.0951 1.0951 1.0948 1.0947 1.0961 1.0919 1.0962 1.0966 1.0915 1.0958 1.4997 1.0952 1.0978 1.3908 1.3909 1.3949 1.0876 1.3947 1.0867 1.395 1.3949 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 5 5 5 7 7 8 4 4 4 6 6 12 5 5 5 9 9 10 3 3 3 4 4 9 4 4 4 10 10 23 6 6 6 7 7 25 6 6 6 8 8 27 4 4 4 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 3 3 3 15 15 39 14 14 16 15 15 18 15 15 19 1 1 16 17 17 20 2 2 18 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 38 38 7 8 11 8 11 11 6 12 13 12 13 13 9 10 21 10 21 21 4 9 22 9 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 39 40 39 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 18 19 19 110.9593 109.1916 110.0214 102.0867 102.3436 116.6162 108.3044 113.6737 112.6604 91.5168 115.9628 115.4276 113.925 114.1192 105.8652 103.9377 103.4158 115.6904 106.2931 113.1846 113.2486 115.4567 112.6937 107.4215 102.4723 109.067 109.5948 103.0198 113.3327 111.8775 111.595 110.5541 106.5506 102.9589 111.5424 109.7891 110.6408 114.7518 107.2087 102.825 111.4934 112.67 110.8373 111.7657 107.3019 111.108 111.3014 111.327 107.4574 107.7133 107.7492 110.619 114.5759 110.3633 106.5685 107.6627 106.7285 110.1944 114.9259 110.6654 106.1249 107.5807 106.9974 108.9974 113.2641 110.7351 108.0302 109.4724 106.2422 119.7566 119.6693 120.574 119.7091 120.1271 120.1637 119.7203 120.9466 119.333 119.7826 120.2205 119.9968 119.9973 120.0115 119.9912 120.7118 119.2857 120.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 38 38 38 7 7 7 38 38 38 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 12 12 12 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 3 3 3 4 4 4 22 22 22 4 4 4 23 23 23 24 24 24 3 3 39 39 40 40 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 1 1 16 16 17 17 43 43 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 9 22 4 9 22 15 39 40 15 39 40 6 12 13 6 12 13 6 12 13 3 9 22 3 9 22 3 9 22 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 9 10 21 9 10 21 9 10 21 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 6 25 26 6 25 26 6 25 26 6 27 28 6 27 28 6 27 28 16 17 16 17 16 17 18 41 18 41 19 42 19 42 1 20 1 20 20 43 20 43 2 19 2 19 2 18 2 18 -176.826 -59.5462 61.2647 61.739 179.0188 -60.1703 179.554 59.267 -59.9616 -59.4992 -179.7862 60.9853 -56.5008 -174.1538 61.2233 55.5634 -62.0896 173.2875 178.9848 61.3319 -63.291 161.5989 38.7167 -77.3782 54.0747 -68.8075 175.0975 -71.949 165.1688 49.0738 -36.458 -157.1978 82.3039 70.8891 -49.8507 -170.3489 -162.4973 76.763 -43.7353 -177.7141 -58.0001 62.2312 63.8984 -176.3876 -56.1563 -59.7881 59.9259 -179.8429 55.0531 -55.8241 179.7699 174.4499 63.5727 -60.8333 -63.7932 -174.6703 60.9237 -72.3627 48.1081 168.5958 -176.7361 -56.2653 64.2224 57.0472 177.518 -61.9943 -173.4669 -53.6481 67.6714 -69.2867 50.532 171.8515 56.8116 176.6303 -62.0502 -33.781 84.8866 -156.4232 74.9784 -166.354 -47.6638 -160.0934 -41.4259 77.2644 36.0394 -82.7589 156.519 -73.09 168.1117 47.3896 162.0212 43.2229 -77.4992 -127.9201 112.7846 -8.6685 -3.1939 -122.4892 116.0577 112.5199 -6.7755 -128.2286 0.5247 119.7808 -120.5747 122.4449 -118.2991 1.3454 -119.1556 0.1004 119.7449 -89.903 89.9976 33.5572 -146.5423 148.8394 -31.2601 179.9067 0.044 0.007 -179.8556 -179.9084 -0.021 -0.0086 179.8788 179.9911 -0.013 -0.1463 179.8496 0.0162 179.9739 -179.8731 0.0847 -0.0149 -179.9835 179.9893 0.0206 -179.9913 -0.0222 0.0509 -179.98 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 12551 LenP2D= 40054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.42D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00171 0.00238 0.00403 0.00495 0.00515 0.00826 0.00954 0.01655 0.02133 0.02156 0.02159 0.02161 0.02171 0.02173 0.02184 0.02211 0.02307 0.02475 0.02695 0.02855 0.03260 0.03521 0.03784 0.04315 0.04623 0.04771 0.04852 0.04948 0.05070 0.05142 0.05179 0.05218 0.05338 0.05373 0.05493 0.05559 0.05591 0.05649 0.05771 0.06186 0.06629 0.06712 0.06781 0.06880 0.07010 0.07648 0.07817 0.09070 0.09426 0.09795 0.10484 0.11226 0.11736 0.11893 0.13458 0.13803 0.15761 0.15929 0.15937 0.15985 0.15998 0.16000 0.16002 0.16009 0.16028 0.16049 0.16091 0.16451 0.17686 0.21136 0.21848 0.22669 0.23263 0.23567 0.23825 0.24623 0.24961 0.24982 0.25196 0.25568 0.25906 0.26949 0.27461 0.27777 0.28296 0.28627 0.28980 0.29803 0.30771 0.33377 0.33927 0.34008 0.34071 0.34098 0.34126 0.34155 0.34181 0.34207 0.34212 0.34230 0.34261 0.34268 0.34331 0.34382 0.34440 0.34527 0.34589 0.34711 0.34819 0.35100 0.35257 0.35275 0.37406 0.38260 0.42399 0.42794 0.44372 0.46199 0.46680 0.46874 0.48170 0.52495 RFO step: Lambda=-7.01787079D-08. 1 2 0.00089659 0.00000048 0.00000026 0.00000002 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 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 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 3.42548 2.64988 2.80262 2.79065 1.94795 3.00508 2.97421 2.95809 2.89767 2.97117 2.92593 2.92823 2.94459 2.94351 2.08623 2.97280 2.11211 2.96601 2.08366 2.08874 2.08730 2.08837 2.08753 2.08715 2.09363 2.08956 2.09141 2.09145 2.08254 2.09142 2.09122 2.08314 2.09152 2.88312 2.09502 2.11434 2.67895 2.67777 2.65652 2.06698 2.66813 2.07087 2.66225 2.65485 2.06725 2.00392 1.94377 1.93425 1.76308 1.77745 2.04122 1.86748 1.99093 1.99579 1.62321 1.98720 2.00834 1.98934 1.98980 1.86403 1.79330 1.79380 2.00914 1.86733 1.98732 1.99121 1.97042 1.97105 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2.94361 2.08624 2.97284 2.11218 2.96606 2.08366 2.08882 2.08735 2.08835 2.08757 2.08715 2.09365 2.08957 2.09147 2.09148 2.08257 2.09142 2.09124 2.08320 2.09153 2.88311 2.09503 2.11445 2.67896 2.67781 2.65661 2.06701 2.66813 2.07088 2.66235 2.65489 2.06729 2.00376 1.94379 1.93415 1.76315 1.77745 2.04129 1.86752 1.99091 1.99564 1.62319 1.98746 2.00809 1.98942 1.98977 1.86399 1.79313 1.79396 2.00921 1.86736 1.98725 1.99120 1.97036 1.97099 1.91878 1.80368 1.88283 1.91237 1.81427 1.93142 1.93242 1.95029 1.95568 1.88036 1.80205 1.95318 1.93849 1.95214 1.93412 1.88424 1.79546 1.94772 1.94149 1.95104 1.95624 1.87320 1.94941 1.93795 1.94867 1.86298 1.87629 1.88471 1.93061 1.98136 1.92016 1.87839 1.87164 1.87756 1.91800 1.98634 1.93034 1.87428 1.87139 1.87909 1.95695 1.87188 1.97966 1.90301 1.90090 1.84675 2.09446 2.10895 2.07950 2.09707 2.07265 2.11344 2.10908 2.09193 2.08217 2.09903 2.09137 2.09278 2.07764 2.12755 2.07797 2.09510 2.07783 2.11024 3.01098 -1.23392 0.90772 0.79504 2.83332 -1.30823 2.98049 0.89197 -1.14053 -1.08183 3.11283 1.08033 -0.97569 -3.03391 1.08918 0.94755 -1.11067 3.01242 3.13597 1.07775 -1.08234 2.77942 0.64436 -1.38007 0.92677 -1.20830 3.05045 -1.29839 2.84973 0.82530 -0.60014 -2.69642 1.50302 1.24234 -0.85393 -2.93768 -2.81847 1.36844 -0.71531 -3.08697 -1.00966 1.09470 1.14506 -3.06082 -0.95646 -1.01239 1.06492 -3.11391 0.96871 -0.96879 3.13877 3.02528 1.08779 -1.08784 -1.11141 -3.04890 1.05866 -1.27798 0.83563 2.94057 -3.11138 -0.99776 1.10718 0.95821 3.07182 -1.10643 -3.08837 -0.98583 1.13201 -1.24265 0.85989 2.97772 0.97074 3.07328 -1.09207 -0.60368 1.49860 -2.67737 1.27847 -2.90244 -0.79522 -2.78816 -0.68588 1.42134 0.63475 -1.45955 2.73213 -1.24681 2.94208 0.85057 2.82216 0.72786 -1.36365 -2.16612 2.01408 -0.08940 -0.03147 -2.13446 2.04525 1.97186 -0.13113 -2.23461 -0.01413 2.07787 -2.10132 2.06933 -2.12185 -0.01785 -2.10155 -0.00955 2.09445 -0.56712 2.60030 1.50309 -1.61267 -2.77266 0.39476 -3.10804 0.04014 0.00816 -3.12685 3.10316 -0.03751 -0.01282 3.12970 -3.14122 0.00026 -0.00637 3.13511 0.00889 -3.14158 -3.13362 -0.00091 0.00245 3.13720 -3.13903 -0.00428 3.13455 -0.00026 0.00159 -3.13323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000011 0.003927 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.596310e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 18 20 7 14 38 5 7 8 11 6 12 13 9 10 21 9 22 10 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 15 39 40 16 17 18 41 19 42 20 20 43 1.8127 1.4023 1.4831 1.4767 1.0308 1.5902 1.5739 1.5654 1.5334 1.5723 1.5483 1.5496 1.5582 1.5576 1.104 1.5731 1.1177 1.5695 1.1026 1.1053 1.1046 1.1051 1.1047 1.1045 1.1079 1.1057 1.1067 1.1067 1.102 1.1067 1.1066 1.1023 1.1068 1.5257 1.1086 1.1189 1.4176 1.417 1.4058 1.0938 1.4119 1.0959 1.4088 1.4049 1.0939 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 14 5 5 5 7 7 8 4 4 4 6 6 12 5 5 5 9 9 10 3 3 3 4 4 9 4 4 4 10 10 23 6 6 6 7 7 25 6 6 6 8 8 27 4 4 4 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 3 3 3 15 15 39 14 14 16 15 15 18 15 15 19 1 1 16 17 17 20 2 2 18 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 38 38 7 8 11 8 11 11 6 12 13 12 13 13 9 10 21 10 21 21 4 9 22 9 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 39 40 39 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 18 19 19 114.8162 111.3699 110.8243 101.0168 101.8403 116.9533 106.9987 114.072 114.3504 93.0031 113.8582 115.0694 113.9806 114.0071 106.8008 102.7487 102.7773 115.1151 106.99 113.865 114.0882 112.8967 112.9331 109.941 103.3398 107.8646 109.5758 103.9525 110.6482 110.7274 111.7386 112.0542 107.7431 103.2539 111.9114 111.0668 111.8527 110.8072 107.9594 102.8717 111.5902 111.2383 111.7891 112.0864 107.3286 111.6973 111.0318 111.648 106.74 107.5036 107.9892 110.6137 113.5186 110.0209 107.6253 107.2376 107.5777 109.8879 113.8114 110.6011 107.3896 107.2199 107.6668 112.1293 107.2465 113.4254 109.0472 108.9083 105.8053 120.0021 120.8329 119.1485 120.1472 118.753 121.0985 120.844 119.8524 119.3036 120.266 119.8218 119.9122 119.0328 121.9052 119.06 120.0389 119.0483 120.9116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 38 38 38 7 7 7 38 38 38 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 12 12 12 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 3 3 3 4 4 4 22 22 22 4 4 4 23 23 23 24 24 24 3 3 39 39 40 40 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 1 1 16 16 17 17 43 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 9 22 4 9 22 15 39 40 15 39 40 6 12 13 6 12 13 6 12 13 3 9 22 3 9 22 3 9 22 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 9 10 21 9 10 21 9 10 21 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 6 25 26 6 25 26 6 25 26 6 27 28 6 27 28 6 27 28 16 17 16 17 16 17 18 41 18 41 19 42 19 42 1 20 1 20 20 43 20 43 2 19 2 19 2 18 2 172.5254 -70.6892 52.0295 45.5464 162.3318 -74.9495 170.7047 51.0267 -65.4167 -62.0382 178.2838 61.8405 -55.9075 -173.826 62.4077 54.2821 -63.6364 172.5973 179.6779 61.7594 -62.0069 159.2812 36.9467 -79.0434 53.1343 -69.2003 174.8096 -74.3678 163.2977 47.3076 -34.3557 -154.4519 86.1544 71.2051 -48.8912 -168.2849 -161.4566 78.4472 -40.9465 -176.8858 -57.8664 62.704 65.6 -175.3806 -54.8101 -58.0173 61.0021 -178.4275 55.4855 -55.523 179.8307 173.3013 62.2927 -62.3535 -63.7134 -174.722 60.6318 -73.257 47.8414 168.4467 -178.293 -57.1947 63.4106 54.8766 175.975 -63.4197 -176.956 -56.4896 64.86 -71.1932 49.2732 170.6228 55.6214 176.0877 -62.5626 -34.5532 85.9059 -153.3573 73.2789 -166.2619 -45.5251 -159.7192 -39.26 81.4768 36.401 -83.5936 156.5739 -71.411 168.5944 48.7619 161.7191 41.7245 -78.108 -124.152 115.3488 -5.1679 -1.8417 -122.3409 117.1423 112.926 -7.5733 -128.09 -0.847 119.0102 -120.4336 118.5088 -121.634 -1.0778 -120.4591 -0.602 119.9543 -32.4247 149.0662 86.1951 -92.314 -158.7908 22.7001 -178.0705 2.3248 0.4637 -179.141 177.7919 -2.1544 -0.7298 179.3239 -179.9867 0.0166 -0.3914 179.6119 0.5059 -180.0031 -179.5475 -0.0565 0.1494 179.757 -179.8539 -0.2462 179.5979 -0.0136 0.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.64000319999985 AuxInfo=1/0/N:12,13,11,17,19,10,8,16,9,14,15,6,18,20,7,5,4,1,2,3/E:(1,2)/CRV:4.3,5.3,8.3,11.3,13.3,14.3/rA:43ClFNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s4;s6s7;s6s8;s4;s5;s5;s3;s14;s15;s15;s1s16;s17;s2s18s19;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965197 0.000000 5.773188 6.248367 0.000000 7.991978 8.659213 2.554641 0.000000 9.082980 9.981856 3.770696 1.563061 0.000000 8.181216 9.469515 3.549480 2.231301 1.551503 0.000000 7.060069 7.684545 1.456814 1.563793 2.431510 2.420078 0.000000 7.451408 8.480228 2.968347 1.557180 2.430763 2.408975 2.529787 0.000000 7.168956 8.292244 2.498893 2.423766 2.441862 1.548581 1.544624 2.922883 0.000000 7.586997 9.051676 3.600189 2.422389 2.429740 1.544248 2.954126 1.537632 2.474797 0.000000 8.683624 8.899220 3.220049 1.518453 2.622120 3.698276 2.580318 2.559774 3.814315 3.795382 0.000000 10.225274 11.202997 5.103214 2.632824 1.542111 2.593425 3.880866 2.978623 3.868502 2.964075 3.236779 0.000000 9.932564 10.610687 4.403001 2.625806 1.542941 2.596975 2.957410 3.874503 2.983414 3.860690 3.244703 2.461646 0.000000 5.197513 5.621906 1.456513 3.834198 4.789669 4.332315 2.400362 4.291927 2.922338 4.599602 4.539683 6.243363 5.146775 0.000000 3.992744 4.122221 2.406790 4.960602 6.100853 5.611326 3.714813 5.148350 4.290862 5.582909 5.484507 7.475425 6.579067 1.499699 0.000000 2.701024 3.644854 3.232105 5.648783 6.737090 5.992191 4.520837 5.475846 4.786917 5.715742 6.346229 8.029709 7.410484 2.500803 1.390841 0.000000 4.511298 3.633492 3.231876 5.686758 6.935992 6.685318 4.525769 6.031903 5.377776 6.693558 5.874634 8.291579 7.281662 2.499752 1.390904 2.415999 0.000000 1.721631 2.377724 4.451575 6.860959 8.038788 7.327591 5.819757 6.592006 6.169039 6.923726 7.418054 9.281461 8.745847 3.782422 2.408992 1.394915 2.789675 0.000000 4.002734 2.360624 4.451296 6.892124 8.206051 7.904344 5.823446 7.060609 6.637857 7.750518 7.018710 9.508779 8.636789 3.781610 2.408986 2.789829 1.394687 2.416081 0.000000 2.706937 1.340669 4.949683 7.407252 8.694595 8.184051 6.372270 7.306599 6.973501 7.850925 7.714866 9.955588 9.291281 4.281319 2.781622 2.416061 2.415784 1.394957 1.394859 0.000000 8.813514 10.286867 4.525026 3.279893 2.251746 1.092509 3.394592 3.389092 2.218968 2.215887 4.693293 2.937475 2.942306 5.123039 6.424042 6.719926 7.558257 8.067932 8.778328 9.002306 0.000000 7.684705 8.007428 2.069969 2.184461 2.789338 3.106454 1.097686 3.483290 2.174399 3.931131 2.744349 4.256230 2.722694 2.626202 3.999016 5.032628 4.577083 6.304127 5.946625 6.690184 3.946653 0.000000 6.503795 7.504763 2.583595 2.229940 3.402239 3.187467 2.729357 1.094448 3.280678 2.191087 2.993754 4.067881 4.743134 3.887256 4.463008 4.668600 5.327862 5.676051 6.229529 6.381335 4.174891 3.738265 0.000000 8.226642 9.207835 3.941841 2.212950 2.870183 3.155316 3.499982 1.095770 3.938766 2.179020 2.728274 2.848683 4.335131 5.322316 6.099642 6.403596 6.891172 7.430329 7.854339 8.096283 4.010239 4.344903 1.755500 0.000000 7.734402 8.767183 3.184206 3.195391 2.904481 2.200974 2.186133 3.949019 1.095564 3.443107 4.440795 4.345488 2.882269 3.236524 4.689572 5.289154 5.704128 6.682145 7.015043 7.434286 2.486231 2.302181 4.352740 4.919290 0.000000 6.308955 7.720574 2.594781 3.183436 3.381093 2.178476 2.236441 3.236701 1.095136 2.595422 4.586464 4.685260 4.063895 2.740974 3.899646 4.106913 5.153750 5.476052 6.299222 6.433781 2.670981 2.992360 3.319699 4.294695 1.763379 0.000000 8.408461 9.990052 4.665646 3.174963 2.871056 2.196087 3.968170 2.182004 3.446034 1.094989 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5.050240 3.557457 5.305219 3.793207 4.786693 6.049309 5.919159 7.397932 6.539383 7.553765 7.540140 6.408347 7.236417 2.773112 3.110632 3.762811 0.000000 5.722366 4.585939 4.098763 6.514189 7.593661 7.276393 5.161962 6.983942 5.822078 7.497192 6.809043 9.034350 7.735200 2.768238 2.180537 3.439186 1.095856 3.909777 2.170018 3.418626 8.055232 5.043627 6.317791 7.904607 5.921332 5.512339 8.593636 7.174528 6.325906 7.884970 6.754311 9.384135 9.269204 9.766121 8.635242 6.934211 8.060746 4.232033 3.223744 2.426605 4.335238 0.000000 4.953811 2.630958 5.882023 8.401518 9.621671 9.164625 7.197879 8.517993 7.805277 9.056874 8.673359 10.971418 9.996202 4.753459 3.461510 3.925194 2.196099 3.429610 1.093941 2.159492 9.958175 7.304726 7.633147 9.348321 8.071039 7.266460 10.095562 8.539208 7.993575 9.671320 8.802970 11.371022 11.018336 11.753605 10.911098 9.280163 10.343735 5.870026 5.193801 4.771764 5.018926 2.526577 0.000000 0.6989197 0.1258981 0.1159504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 12531 LenP2D= 39852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.80D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 243 243 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1274.61172853641 -1274.68538472853 -0.073656192119 -1275.00469234432 -0.319307615787 -1275.02961524622 -0.024922901896 -1275.06089392569 -0.031278679476 -1275.06230499965 -0.001411073957 -1275.06237180615 -0.000066806506 -1275.06238127105 -0.000009464897 -1275.06239925337 -0.000017982322 -1275.06240003750 -0.000000784129 -1275.06239982836 0.000000209145 -1275.06240045323 -0.000000624867 -1275.06240046197 -0.000000008745 -1275.06240046290 -0.000000000933 -1275.06240046291 -0.000000000010 -1275.06240046293 -0.000000000018 -1275.06240046 16 1.270821513579e+03 -6.399281248390e+03 2.149671195038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22093519e+00 -9.02209450e-01 4.29024726e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 9 7 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 -0.020228243 0.038812034 -0.003974542 -0.043998669 0.003944543 -0.015502826 0.006111577 0.015480250 -0.006468339 -0.005543568 -0.009195761 -0.016581348 0.003391784 0.001914765 0.005860650 0.000225146 0.011047794 0.009376857 0.007915134 0.007121543 -0.004058263 -0.003504316 -0.002127514 -0.002372892 0.010638750 0.002851690 0.006974724 0.004530941 0.007752342 0.001448505 -0.000091873 -0.001974373 0.001597119 -0.003590201 -0.000519073 -0.002308158 -0.001303400 0.000686279 0.000732513 -0.013733322 -0.002720537 0.000405080 0.013526537 -0.002855594 0.010509368 -0.001487042 0.006491792 -0.000307681 -0.005380458 -0.008370361 -0.002910300 0.011890652 -0.015344909 0.002583431 -0.005673343 -0.010137553 -0.003980720 0.032822846 -0.010255499 0.011042693 0.005037717 0.003476911 0.005359804 0.007476038 -0.011376733 0.006218070 -0.006327912 -0.004394359 0.000816163 0.004074078 -0.003927634 -0.005237301 0.001002819 -0.000846614 0.006643990 -0.005662459 0.002003834 -0.002280639 0.004948680 0.005063716 -0.000688574 -0.003450641 0.003871264 0.003914784 -0.006010686 -0.001514349 -0.005149274 0.004482980 0.000707044 -0.005390820 0.001313047 -0.007681370 0.003491761 0.003105658 -0.006029848 -0.001854180 -0.003359342 0.005186096 -0.004767130 0.004257275 0.001394477 0.004856708 0.005918547 0.002558124 0.002085595 -0.006914072 -0.001212211 0.003510692 0.003021795 -0.005439267 -0.003690791 -0.006273436 -0.004082521 -0.009136153 0.007375036 0.005216378 -0.000563858 0.000396358 -0.011566904 0.009673805 0.001573492 0.004074654 0.000515448 0.003079648 -0.004958458 0.001841762 -0.005583552 -0.003124084 -0.002235731 0.043998669 0.008651522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1275.08486853806 -1275.08490367813 -0.000035140073 -1275.08490369946 -0.000000021321 -1275.08490383304 -0.000000133580 -1275.08490385965 -0.000000026614 -1275.08490386269 -0.000000003045 -1275.08490386288 -0.000000000187 -1275.08490386288 0.000000000005 -1275.08490386 8 1.269522752144e+03 -6.365786317861e+03 2.133782117154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708457 -24.281287 -13.988238 -10.002041 -9.976171 -9.935572 -9.930889 -9.929000 -9.925533 -9.924548 -9.922782 -9.907741 -9.907074 -9.894704 -9.887489 -9.885719 -9.883571 -9.881073 -9.880686 -9.879364 -9.187267 -7.013431 -6.999222 -6.998617 -1.111340 -0.838431 -0.817429 -0.787397 -0.770210 -0.708552 -0.683271 -0.682045 -0.679186 -0.661500 -0.619690 -0.606173 -0.591458 -0.572315 -0.564178 -0.539555 -0.531920 -0.489634 -0.473535 -0.465165 -0.455216 -0.445792 -0.431291 -0.423437 -0.416618 -0.404882 -0.402811 -0.399433 -0.393060 -0.386573 -0.379150 -0.364676 -0.356339 -0.353100 -0.345917 -0.344342 -0.340864 -0.336384 -0.330585 -0.328688 -0.322803 -0.314542 -0.311825 -0.296906 -0.292728 -0.287990 -0.275813 -0.271892 -0.271110 -0.270209 -0.249733 -0.244076 -0.236321 -0.222117 -0.177410 -0.057138 -0.048732 -0.027737 0.052108 0.063700 0.069534 0.074944 0.080524 0.087012 0.094408 0.105974 0.108697 0.109705 0.117814 0.122320 0.123497 0.128556 0.133020 0.139845 0.140837 0.143068 0.148623 0.155974 0.157889 0.162027 0.167957 0.171296 0.174219 0.180635 0.187295 0.192553 0.196214 0.206233 0.208451 0.210043 0.217160 0.221787 0.236334 0.243781 0.245273 0.256399 0.260069 0.265807 0.270778 0.277607 0.283791 0.288902 0.298137 0.300349 0.306776 0.310132 0.323364 0.324504 0.327075 0.330834 0.335594 0.341604 0.348686 0.355703 0.362614 0.367158 0.370619 0.376549 0.382409 0.388769 0.395134 0.401042 0.406825 0.410478 0.414957 0.419455 0.424981 0.433102 0.440585 0.458664 0.468266 0.475019 0.476231 0.485188 0.495652 0.505023 0.510060 0.520901 0.527316 0.536409 0.548654 0.557330 0.564277 0.587038 0.603426 0.606440 0.618787 0.624225 0.636859 0.666978 0.681543 0.689229 0.697793 0.715302 0.743080 0.769997 0.774738 0.807180 0.828765 0.847775 0.866939 0.895090 0.902259 0.907464 0.911111 0.924899 0.937454 0.956828 0.960032 0.963003 0.974098 0.988765 0.999664 1.011376 1.038291 1.049384 1.059886 1.071496 1.077074 1.081077 1.094867 1.100822 1.119237 1.133271 1.146662 1.160856 1.173966 1.176588 1.184124 1.195902 1.208072 1.215120 1.249671 1.251484 1.267941 1.295467 1.303301 1.342428 1.348356 1.371078 1.393713 1.413367 1.469834 1.518537 1.633614 1.926630 5.873617 5.903708 5.906662 8.822547 22.274967 22.461272 22.503261 22.548695 22.587491 22.605466 22.623977 22.635459 22.643926 22.663993 22.666382 22.681609 22.692569 22.700278 22.708827 22.726052 22.765277 31.552764 52.984300 217.726220 137.016904 37.167721 22.047961 15.956881 15.955364 15.957510 15.955209 15.954568 15.959132 15.954990 15.953527 15.959833 15.958470 15.958225 15.956899 15.955999 15.957852 15.956057 15.957119 15.955986 21.398399 20.478859 20.497902 20.498331 3.665948 1.649669 1.910674 1.453119 2.194739 1.705979 1.690099 1.566196 1.534081 1.453541 1.628398 1.393140 1.483629 1.547132 1.344350 1.819202 1.391699 1.933442 1.284523 1.482351 1.438078 1.109807 1.423683 1.117902 1.343254 1.461497 1.907492 1.562126 1.281688 1.210480 1.209292 1.031510 1.276337 1.339055 1.462691 1.577883 1.254795 1.309897 1.121143 1.606068 1.262909 2.283274 1.315512 1.286884 1.666225 1.274163 1.394003 1.522862 1.803280 1.784463 1.362398 1.332317 1.467071 1.793076 1.666649 1.459480 1.692011 2.728664 1.199459 2.419803 1.278776 1.307312 1.558744 1.199499 1.248247 1.329192 1.356408 1.152541 1.202102 1.076614 1.259776 1.358486 1.205780 1.251562 1.226577 1.045134 1.235342 1.249521 1.198863 1.163229 1.144551 1.298647 1.005275 1.320852 1.358229 1.283254 1.277633 1.240772 1.286052 1.399210 1.263210 1.123433 1.392711 1.479748 1.477039 1.417309 1.466910 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74384 1.22401 0.97478 1.01003 1.09165 0.92419 1.80312 1.78790 1.79628 0.22706 0.22863 0.22815 0.93057 0.73269 0.83745 0.94735 0.68266 0.84989 1.13099 0.86131 1.02751 0.91496 1.12724 1.40463 1.38346 0.35610 0.48724 0.48990 1.15936 0.83091 0.82854 0.81533 0.91031 1.20379 0.92848 0.13162 0.44711 0.13405 1.17441 0.81385 0.71636 0.56464 0.84181 0.86205 0.85149 0.00619 -0.06085 -0.04650 1.17443 0.81395 0.72031 0.50507 0.85239 0.84862 0.84611 -0.08211 -0.01994 -0.01652 1.17439 0.81403 0.72285 0.60134 0.85763 0.86055 0.87600 0.11540 0.06243 0.12160 1.17440 0.81402 0.72514 0.59837 0.79000 0.90914 0.86940 -0.03488 0.20922 0.04902 1.17430 0.81414 0.71896 0.65382 0.93088 0.83675 0.88449 0.24452 0.08727 0.19170 1.17431 0.81414 0.72237 0.64115 0.89001 0.87549 0.88704 0.17276 0.15376 0.19685 1.17432 0.81419 0.72283 0.63469 0.90853 0.88430 0.85399 0.21344 0.16212 0.10998 1.17422 0.81425 0.72118 0.73728 0.91458 0.89927 0.90408 0.23770 0.20974 0.21165 1.17424 0.81423 0.72170 0.72898 0.88782 0.91564 0.90678 0.19324 0.23204 0.21948 1.17424 0.81424 0.72186 0.72691 0.91366 0.89303 0.90331 0.23530 0.19228 0.21634 1.17428 0.81417 0.72678 0.69009 0.84128 0.92952 0.87903 0.05296 0.24127 0.14879 1.17441 0.81397 0.75637 0.41330 0.90652 0.86758 0.80546 -0.13695 -0.16445 0.09719 1.17436 0.81395 0.75002 0.55852 0.92141 0.88665 0.81362 0.08280 0.17007 0.18756 1.17438 0.81408 0.75061 0.55235 0.90539 0.89502 0.81522 0.07429 0.20460 0.23473 1.17442 0.81396 0.73788 0.70633 0.94509 0.78947 0.82466 0.07384 0.04233 0.18623 1.17435 0.81413 0.75120 0.53578 0.94197 0.87219 0.81538 0.12196 0.11869 0.19054 1.17448 0.81396 0.77681 0.29565 0.70866 0.91970 0.87008 -0.00159 -0.05770 0.10329 0.51909 0.24114 0.51890 0.25605 0.51360 0.25820 0.51680 0.25798 0.51765 0.24887 0.51330 0.27760 0.51745 0.25228 0.51594 0.27854 0.51099 0.28488 0.51066 0.26077 0.51086 0.27349 0.51100 0.27956 0.51478 0.24638 0.51035 0.27614 0.51037 0.27635 0.51592 0.24839 0.51084 0.27625 0.50557 0.24529 0.51284 0.24709 0.51278 0.28284 0.50534 0.19168 0.51469 0.24224 0.50898 0.23309 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 Cl F N 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 -0.020247 -0.183349 -0.389493 0.276541 0.357693 -0.206216 -0.103830 -0.536832 -0.527878 -0.478389 -0.823955 -0.794144 -0.791164 -0.498160 0.466591 -0.358945 -0.420658 -0.294219 -0.336189 0.396669 0.239766 0.225057 0.228200 0.225211 0.233485 0.209100 0.230274 0.205523 0.204125 0.228564 0.215646 0.209435 0.238840 0.213512 0.213276 0.235694 0.212916 0.249138 0.240068 0.204374 0.302979 0.243068 0.257924 0.00000 1.37893470e+00 -1.10430663e+00 6.27984226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5049 -2.8069 1.5962 4.7656 -142.4534 -125.5507 -127.3819 9.4382 -7.0554 -0.8841 -10.6580 6.2446 4.4134 9.4382 -7.0554 -0.8841 115.7805 -46.7566 49.3015 -6.9961 -56.6328 51.9455 6.0327 -16.0962 22.8752 5.1002 -10294.5531 -1314.1090 -973.0778 389.0445 -360.3961 162.1371 176.7713 -177.1105 196.0346 -1792.3041 -1782.9386 -376.4290 61.9122 -87.0045 58.3242 0 -1275.0849039 9.041E-9 2.492E-5 -7.923987,4.6427219,3.2812651,7.0170741,-5.2455529,-0.6573309 C01 [X(C17H23Cl1F1N1)] 1.3789347 -1.1043066 0.6279842 @ 0.000010924 -0.000061325 0.000051263 0.000083859 -0.000031147 0.000036037 -0.000019593 0.000024727 -0.000005057 -0.000019499 0.000008990 0.000060662 0.000002962 0.000034695 -0.000031352 0.000006286 -0.000007014 -0.000007895 0.000079875 -0.000012702 -0.000041401 -0.000040301 -0.000016088 0.000021124 -0.000011605 0.000000615 0.000005162 -0.000008523 0.000022341 0.000016950 -0.000001130 0.000025696 -0.000021314 -0.000004622 0.000002867 0.000016797 0.000014004 -0.000000557 -0.000014257 0.000022719 -0.000007620 -0.000021354 0.000024059 0.000008854 0.000003332 -0.000000058 -0.000045788 0.000011311 -0.000002103 -0.000026381 0.000009825 -0.000017067 0.000094825 -0.000042772 0.000032779 -0.000002375 -0.000002736 -0.000129178 -0.000015359 -0.000011552 -0.000004527 0.000001460 0.000008401 -0.000001931 -0.000016193 0.000007967 -0.000001821 0.000020518 -0.000009090 0.000007141 0.000012794 -0.000011387 0.000011712 -0.000022105 0.000008782 0.000005199 -0.000007518 0.000013930 -0.000010297 0.000020212 0.000003345 -0.000011777 0.000000353 0.000012962 -0.000008285 0.000016734 -0.000009439 0.000004408 0.000014373 -0.000010970 0.000008091 -0.000003413 -0.000010969 0.000004029 0.000013378 -0.000013533 0.000002419 0.000021252 -0.000003473 -0.000003547 0.000010567 0.000003448 0.000005464 0.000000082 -0.000002488 -0.000011192 -0.000007699 -0.000000055 0.000000811 0.000001875 -0.000018596 -0.000011450 -0.000001614 -0.000020050 -0.000013455 0.000002793 0.000008277 0.000010172 -0.000034135 -0.000000535 -0.000000320 0.000009551 0.000014377 -0.000002496 -0.000024309 -0.000008273 -0.000002138 -0.000026211 0.000004594 272.64000319999985 AuxInfo=1/0/N:12,13,11,17,19,10,8,16,9,14,15,6,18,20,7,5,4,1,2,3/E:(1,2)/CRV:4.3,5.3,8.3,11.3,13.3,14.3/rA:43ClFNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s4;s6s7;s6s8;s4;s5;s5;s3;s14;s15;s15;s1s16;s17;s2s18s19;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000032538 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H23ClFN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.64000319999985 0 1 AuxInfo=1/0/N:12,13,11,17,19,10,8,16,9,14,15,6,18,20,7,5,4,1,2,3/E:(1,2)/CRV:4.3,5.3,8.3,11.3,13.3,14.3/rA:43ClFNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s4;s6s7;s6s8;s4;s5;s5;s3;s14;s15;s15;s1s16;s17;s2s18s19;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27446.inp" -scrdir="/scratch/" chk=000032538-Freq.chk nprocshared=8 mem=21GB #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 000032538 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 35 19 14 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 34.9688527 18.9984033 14.0030740 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 3 1 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000661 0.000127 0.095095 0.025883 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.578485e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.3965591333 254 584 254 79 79 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 43 43 43 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 0 272.64000319999985 AuxInfo=1/0/N:12,13,11,17,19,10,8,16,9,14,15,6,18,20,7,5,4,1,2,3/E:(1,2)/CRV:4.3,5.3,8.3,11.3,13.3,14.3/rA:43ClFNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s4;s6s7;s6s8;s4;s5;s5;s3;s14;s15;s15;s1s16;s17;s2s18s19;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.033496 0.000000 5.419643 6.461903 0.000000 7.323168 8.847737 2.548132 0.000000 8.551853 10.142534 3.783958 1.590221 0.000000 7.816927 9.523285 3.575382 2.294087 1.572276 0.000000 6.761394 7.911580 1.483083 1.573883 2.441817 2.454946 0.000000 6.506187 8.492877 2.908259 1.565356 2.449624 2.445192 2.523483 0.000000 7.106001 8.416742 2.548037 2.468681 2.445680 1.558209 1.573135 2.947896 0.000000 6.904405 8.995513 3.589867 2.469539 2.445724 1.557638 2.981141 1.569547 2.504534 0.000000 7.884736 9.219483 3.240978 1.533379 2.662808 3.772418 2.607126 2.604025 3.869573 3.865573 0.000000 9.455028 11.302819 5.089510 2.630195 1.548334 2.616908 3.883054 2.977471 3.880849 2.965284 3.243237 0.000000 9.626271 10.877114 4.446277 2.649167 1.549550 2.618319 2.972884 3.895710 2.982117 3.883520 3.269801 2.487049 0.000000 5.341879 5.747741 1.476748 3.889090 4.918432 4.538787 2.493744 4.330371 3.160253 4.760716 4.523077 6.348065 5.287110 0.000000 4.120873 4.222519 2.491169 5.036799 6.213365 5.729281 3.835933 5.140588 4.446050 5.632716 5.565315 7.550644 6.742845 1.525681 0.000000 2.798337 3.717890 2.886535 5.213895 6.442796 5.824339 4.298077 4.885930 4.789352 5.355366 5.823578 7.617361 7.257845 2.549590 1.417641 0.000000 4.626570 3.705612 3.754121 6.280031 7.446856 7.023214 5.016072 6.511492 5.648796 7.028632 6.653799 8.827687 7.806667 2.559638 1.417015 2.444285 0.000000 1.812685 2.434924 4.267559 6.545831 7.807118 7.157697 5.697167 6.093944 6.163102 6.565289 7.067538 8.923238 8.658695 3.842656 2.446963 1.405769 2.813946 0.000000 4.112175 2.419317 4.907320 7.433231 8.663617 8.171551 6.266634 7.470612 6.860907 7.997720 7.776588 9.985666 9.132636 3.860401 2.460279 2.831568 1.411915 2.447842 0.000000 2.794726 1.402254 5.098036 7.532844 8.806621 8.215521 6.536865 7.278324 7.064571 7.784361 7.943537 10.014097 9.495041 4.345524 2.820275 2.436411 2.427452 1.408801 1.404888 0.000000 8.592519 10.323042 4.574391 3.347830 2.272507 1.103985 3.443815 3.441670 2.244717 2.246933 4.768019 2.969480 2.958174 5.382544 6.575871 6.674947 7.835445 7.979938 8.980994 9.030489 0.000000 7.549897 8.358175 2.139957 2.192167 2.805021 3.156917 1.117683 3.490292 2.214091 3.975399 2.744950 4.265181 2.735501 2.708918 4.176534 4.928959 5.133138 6.307830 6.478523 6.964046 4.008246 0.000000 5.440888 7.454218 2.440288 2.209841 3.403698 3.200740 2.667713 1.102625 3.264264 2.227377 3.021311 4.072065 4.735917 3.817512 4.353752 3.927716 5.728404 5.065903 6.571425 6.279496 4.212473 3.690852 0.000000 7.044930 9.182048 3.869570 2.212866 2.913170 3.220039 3.495923 1.105312 3.980584 2.233383 2.745987 2.872296 4.376897 5.328673 6.057927 5.706074 7.408267 6.816204 8.303438 8.032369 4.094992 4.347772 1.783345 0.000000 7.913164 8.952425 3.268063 3.253661 2.923622 2.220945 2.233458 3.986310 1.104550 3.481123 4.504242 4.377706 2.892267 3.513776 4.898852 5.467312 5.929830 6.828216 7.211743 7.584926 2.511854 2.362911 4.344163 4.975343 0.000000 6.313688 7.689509 2.567509 3.206141 3.397547 2.210719 2.220621 3.242570 1.105119 2.634582 4.617146 4.714798 4.079478 2.943021 3.965459 4.138413 5.199601 5.442227 6.295080 6.382665 2.746681 2.999140 3.269696 4.321877 1.787199 0.000000 7.608980 9.891695 4.661715 3.229098 2.898170 2.216495 4.004704 2.229564 3.482870 1.104675 4.466084 2.841025 4.350489 5.862693 6.695206 6.320987 8.100049 7.460127 9.025563 8.731781 2.521176 4.937948 2.984233 2.394644 4.353960 3.636288 0.000000 6.146079 8.312245 3.580182 3.242017 3.409232 2.211898 3.327175 2.233149 2.660969 1.104471 4.651670 4.061000 4.732923 4.549154 5.214099 4.780793 6.609074 5.903594 7.469740 7.154480 2.729086 4.392302 2.393292 2.983817 3.642446 2.312496 1.779598 0.000000 7.198554 8.448987 3.027546 2.198822 3.616435 4.481428 2.929911 2.870210 4.362371 4.327208 1.107900 4.228751 4.289291 4.273529 5.071171 5.258006 6.097628 6.395385 7.112917 7.229452 5.545839 3.137928 2.884108 2.998394 5.077790 4.919750 4.996021 4.936485 0.000000 8.536569 10.068115 4.235724 2.188818 2.923355 4.184772 3.564109 2.881983 4.630077 4.124543 1.105746 2.932312 3.621207 5.580735 6.567709 6.694646 7.687729 7.890281 8.759214 8.835596 5.087637 3.761417 3.466462 2.593612 5.289975 5.391147 4.467154 5.032248 1.776462 0.000000 8.602226 9.645855 3.623328 2.197312 2.969627 4.213177 2.845081 3.566198 4.130538 4.646831 1.106728 3.668559 3.013882 4.665678 5.835730 6.333314 6.777850 7.602475 7.987136 8.336871 5.123592 2.524666 3.986096 3.802815 4.515962 4.998904 5.285562 5.433498 1.786017 1.789807 0.000000 10.061716 11.802240 5.536874 2.997110 2.197461 3.571079 4.343794 3.595869 4.638783 3.932784 3.068721 1.106748 2.682865 6.807276 8.028029 8.172705 9.241968 9.474188 10.420237 10.510240 3.983965 4.527247 4.631109 3.325558 5.065105 5.551551 3.853024 5.033703 4.093146 2.515741 3.324258 0.000000 9.018376 11.093575 5.198011 2.843796 2.230159 2.900614 4.220243 2.602577 4.241320 2.640146 3.464355 1.102032 3.485133 6.556087 7.598337 7.461886 8.936624 8.687940 9.992479 9.868455 3.317661 4.815966 3.672626 2.193476 4.938475 4.885382 2.249804 3.710973 4.267991 3.017222 4.156927 1.782688 0.000000 10.229628 12.108561 5.903006 3.573072 2.189870 2.897139 4.616181 3.863759 4.285500 3.449074 4.296744 1.106731 2.746381 7.063723 8.313573 8.397448 9.588969 9.714258 10.769758 10.811817 2.822304 4.948370 4.959932 3.811451 4.607963 5.102017 3.133799 4.471828 5.307448 4.007183 4.605788 1.782047 1.782134 0.000000 10.453967 11.778828 5.404355 3.593095 2.189155 2.960548 3.922148 4.631664 3.568583 4.314385 4.286584 2.678008 1.106628 6.186619 7.649136 8.136796 8.718777 9.537415 10.047010 10.398428 2.886020 3.737724 5.550561 5.046095 3.315026 4.607603 4.586207 5.157151 5.336753 4.485764 4.058513 2.941743 3.731513 2.468666 0.000000 9.360431 10.353209 4.073166 2.933980 2.235067 2.851184 2.649732 4.263060 2.624369 4.229918 3.612842 3.487255 1.102348 4.639684 6.149556 6.832273 7.105120 8.235187 8.471645 8.954963 3.209571 2.144567 4.917725 4.945078 2.230758 3.700205 4.893153 4.889484 4.481206 4.228374 3.217352 3.738929 4.400497 3.753898 1.780159 0.000000 10.132500 11.300301 4.871648 2.950730 2.198400 3.566774 3.490374 4.327117 3.889900 4.633729 3.016589 2.747852 1.106783 5.754983 7.189284 7.751950 8.187118 9.134810 9.516253 9.924524 3.999207 3.069274 5.150498 4.630788 3.847731 4.987067 5.053409 5.552965 4.063656 3.228897 2.507316 2.475418 3.756036 3.143512 1.781788 1.783442 0.000000 5.403029 6.396646 1.030808 2.679602 4.153184 4.245948 2.091945 3.043379 3.432198 4.099261 2.879799 5.301227 4.834437 2.079826 2.737719 3.047590 3.869693 4.296631 4.925858 5.085478 5.309985 2.553171 2.465776 3.795465 4.160695 3.552915 5.090539 4.204534 2.347790 3.853512 3.306576 5.583732 5.343986 6.233361 5.870500 4.570203 5.050572 0.000000 5.708083 6.178233 2.092999 4.164342 4.881846 4.227262 2.652346 4.565995 2.725226 4.623762 5.074781 6.364672 5.181749 1.108635 2.158878 3.029133 3.084363 4.286243 4.334466 4.804419 4.898012 2.900912 4.188949 5.643259 2.889929 2.327491 5.715023 4.303818 5.022622 6.102335 5.200849 6.948622 6.625833 6.932840 5.939974 4.452086 5.824262 2.967448 0.000000 6.216323 6.210776 2.178616 4.262906 5.243398 5.108738 2.861509 5.016307 3.701975 5.545775 4.637576 6.705466 5.317703 1.118860 2.164691 3.434466 2.657124 4.595558 4.058479 4.834659 5.933549 2.618061 4.614878 5.964575 3.812011 3.729279 6.640804 5.478550 4.401426 5.739681 4.522654 7.027203 7.050717 7.423147 6.246213 4.552991 5.643669 2.506723 1.776688 0.000000 2.952150 4.612902 2.538687 4.526438 5.716206 5.040669 3.820841 3.966700 4.218456 4.389707 5.269210 6.784840 6.699324 2.731207 2.167462 1.093796 3.429610 2.181967 3.925239 3.435413 5.897790 4.646300 2.988608 4.764165 5.050239 3.557458 5.305219 3.793207 4.786692 6.049309 5.919159 7.397932 6.539383 7.553765 7.540140 6.408348 7.236417 2.773113 3.110632 3.762812 0.000000 5.722366 4.585939 4.098763 6.514188 7.593661 7.276393 5.161962 6.983942 5.822078 7.497191 6.809043 9.034350 7.735200 2.768238 2.180537 3.439186 1.095856 3.909777 2.170017 3.418625 8.055231 5.043627 6.317791 7.904607 5.921332 5.512339 8.593635 7.174527 6.325905 7.884970 6.754311 9.384135 9.269204 9.766121 8.635242 6.934211 8.060745 4.232033 3.223744 2.426605 4.335237 0.000000 4.953811 2.630958 5.882023 8.401518 9.621671 9.164626 7.197879 8.517993 7.805277 9.056874 8.673359 10.971418 9.996203 4.753459 3.461509 3.925194 2.196099 3.429609 1.093940 2.159491 9.958174 7.304726 7.633147 9.348321 8.071038 7.266460 10.095562 8.539208 7.993574 9.671320 8.802970 11.371022 11.018336 11.753605 10.911097 9.280163 10.343734 5.870026 5.193800 4.771764 5.018925 2.526577 0.000000 C17H23ClFN 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 0 272.64000319999985 AuxInfo=1/0/N:12,13,11,17,19,10,8,16,9,14,15,6,18,20,7,5,4,1,2,3/E:(1,2)/CRV:4.3,5.3,8.3,11.3,13.3,14.3/rA:43ClFNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s4;s6s7;s6s8;s4;s5;s5;s3;s14;s15;s15;s1s16;s17;s2s18s19;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6989197 0.1258981 0.1159504 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= 14535 NPrTT= 72119 LenC2= 12531 LenP2D= 39852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.80D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 243 243 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1274.67578689264 -1274.33161695307 0.344169939572 -1274.81604915447 -0.484432201402 -1275.06883769167 -0.252788537200 -1275.07387015157 -0.005032459899 -1275.08391383223 -0.010043680656 -1275.08464412515 -0.000730292922 -1275.08470803987 -0.000063914717 -1275.08471648440 -0.000008444539 -1275.08475514814 -0.000038663740 -1275.08475500284 0.000000145300 -1275.08475573927 -0.000000736423 -1275.08475617591 -0.000000436644 -1275.08475619871 -0.000000022801 -1275.08475619915 -0.000000000437 -1275.08475619922 -0.000000000068 -1275.08475619925 -0.000000000029 -1275.08475620 17 1.269523413713e+03 -6.365786992621e+03 2.133782263575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917029. IVT= 216164 IEndB= 216164 NGot= 2818572288 MDV= 2293945820 LenX= 2293945820 LenY= 2293880863 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713489. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.01D+02 8.71D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 9.34D+01 3.09D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.77D-01 1.24D-01. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.74D-04 1.74D-03. 71 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.61D-08 2.20D-05. 6 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 7.78D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.93D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 595 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.424 4.168 199.664 3.915 0.343 136.985 373.726 16.888 378.400 12.524 2.670 227.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2995.900S 2017-04-30T21:31:47.000+02:00 -100.70846 -24.28129 -13.98823 -10.00205 -9.97617 -9.93557 -9.93090 -9.92900 -9.92551 -9.92455 -9.92279 -9.90774 -9.90706 -9.89469 -9.88748 -9.88571 -9.88356 -9.88108 -9.88067 -9.87936 -9.18727 -7.01343 -6.99922 -6.99862 -1.11134 -0.83843 -0.81743 -0.78739 -0.77021 -0.70856 -0.68327 -0.68205 -0.67918 -0.66149 -0.61969 -0.60618 -0.59146 -0.57232 -0.56418 -0.53956 -0.53192 -0.48964 -0.47354 -0.46516 -0.45522 -0.44578 -0.43129 -0.42343 -0.41661 -0.40488 -0.40281 -0.39943 -0.39306 -0.38657 -0.37915 -0.36467 -0.35634 -0.35310 -0.34592 -0.34434 -0.34086 -0.33638 -0.33059 -0.32869 -0.32281 -0.31454 -0.31183 -0.29691 -0.29273 -0.28799 -0.27581 -0.27189 -0.27111 -0.27020 -0.24973 -0.24408 -0.23633 -0.22212 -0.17741 -0.05714 -0.04874 -0.02774 0.05211 0.06370 0.06954 0.07494 0.08053 0.08702 0.09442 0.10598 0.10870 0.10971 0.11783 0.12233 0.12350 0.12856 0.13302 0.13984 0.14084 0.14308 0.14863 0.15598 0.15789 0.16204 0.16796 0.17130 0.17422 0.18064 0.18731 0.19256 0.19622 0.20624 0.20845 0.21005 0.21716 0.22179 0.23633 0.24378 0.24528 0.25640 0.26007 0.26582 0.27078 0.27761 0.28379 0.28890 0.29813 0.30036 0.30677 0.31014 0.32337 0.32450 0.32708 0.33082 0.33559 0.34161 0.34869 0.35570 0.36261 0.36716 0.37064 0.37655 0.38241 0.38878 0.39515 0.40104 0.40683 0.41048 0.41496 0.41947 0.42496 0.43309 0.44058 0.45865 0.46827 0.47502 0.47623 0.48518 0.49564 0.50504 0.51007 0.52092 0.52731 0.53640 0.54866 0.55743 0.56431 0.58704 0.60342 0.60645 0.61879 0.62423 0.63687 0.66696 0.68153 0.68923 0.69782 0.71537 0.74309 0.77004 0.77475 0.80720 0.82877 0.84780 0.86696 0.89509 0.90227 0.90746 0.91110 0.92491 0.93747 0.95682 0.96003 0.96301 0.97411 0.98877 0.99970 1.01137 1.03828 1.04938 1.05988 1.07149 1.07708 1.08110 1.09487 1.10080 1.11924 1.13327 1.14667 1.16082 1.17399 1.17659 1.18412 1.19591 1.20809 1.21512 1.24967 1.25150 1.26795 1.29548 1.30330 1.34244 1.34834 1.37108 1.39371 1.41337 1.46983 1.51853 1.63364 1.92666 5.87361 5.90370 5.90665 8.82252 22.27496 22.46128 22.50326 22.54869 22.58749 22.60547 22.62398 22.63546 22.64394 22.66400 22.66638 22.68161 22.69258 22.70029 22.70884 22.72606 22.76527 31.55277 52.98430 217.72622 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 Cl F N 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 -0.020211 -0.183357 -0.389618 0.276227 0.358287 -0.206804 -0.103354 -0.536712 -0.527672 -0.478181 -0.824014 -0.793975 -0.791431 -0.498076 0.466442 -0.358891 -0.420675 -0.294272 -0.336249 0.396767 0.239858 0.224916 0.228139 0.225201 0.233393 0.209063 0.230180 0.205542 0.204114 0.228585 0.215626 0.209405 0.238784 0.213472 0.213300 0.235646 0.212938 0.249136 0.240056 0.204382 0.302989 0.243089 0.257952 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 Cl F N C C C C C C C C C C C C C C C C C -0.020211 -0.183357 -0.140482 0.276227 0.358287 0.033053 0.121562 -0.083372 -0.085216 -0.042459 -0.175689 -0.132313 -0.129547 -0.053637 0.466442 -0.055902 -0.177586 -0.294272 -0.078297 0.396767 0.00000 -1.45351238e+00 -1.18172525e+00 7.84774256e-02 2.43424265e+02 4.16787642e+00 1.99663985e+02 3.91525775e+00 3.42837721e-01 1.36985381e+02 -14.1009 -3.6822 0.0016 0.0021 0.0022 7.1741 17.8808 25.7602 37.8963 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4104 25.4127 37.7820 81.5843 106.9945 119.9513 148.4249 168.5368 181.1884 192.1908 194.8946 205.8793 218.9570 232.0453 250.6364 263.0888 310.5120 326.1622 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