Gaussian 09 GINC-KIMIK2063 CBGUSER 000069421 EM64L-G09RevD.01 3-Jun-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 222.1772999999999 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,3,4,6,8,10,12,14,16,18,2,1/CRV:16.3,18.1/rA:51O1NCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s2s16;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;s17;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27738.inp" -scrdir="/scratch/" chk=000069421.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 000069421 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 16 14 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 1 15.9949146 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 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 1.0078250 0 2 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 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 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 R49 R50 1 2 2 2 3 3 3 3 4 4 4 5 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 17 17 17 18 18 50 51 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 47 48 49 1.2286 1.3759 1.0145 1.015 1.5301 1.5325 1.0968 1.0969 1.5321 1.0968 1.0968 1.5317 1.0976 1.0976 1.5317 1.0975 1.0976 1.5307 1.097 1.0971 1.5308 1.0969 1.0971 1.5304 1.0964 1.0965 1.5309 1.0965 1.0964 1.5316 1.097 1.0971 1.5324 1.0971 1.0969 1.5308 1.0975 1.0975 1.5278 1.0977 1.098 1.5207 1.0964 1.0964 1.5131 1.0963 1.0962 1.0946 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 50 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 14 14 14 18 18 45 15 15 15 47 47 48 1 1 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 17 17 17 17 17 17 18 18 18 50 51 51 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 2 16 16 121.0054 122.2253 116.7693 113.4181 109.298 109.207 109.0208 108.9156 106.7662 113.3787 109.3054 109.2023 109.0098 108.9665 106.7655 115.8902 108.4481 108.6885 108.5865 108.5213 106.2934 115.8646 108.7262 108.4372 108.6033 108.5064 106.2915 113.5925 109.0095 108.6421 109.1715 109.475 106.7216 113.6117 109.0312 108.6091 109.4323 109.2031 106.7223 111.0419 109.6795 109.5425 109.8172 109.4518 107.2274 110.9919 109.7134 109.5666 109.4017 109.85 107.2398 113.4249 109.2769 109.4307 108.9498 108.7845 106.7571 113.6056 109.0788 109.4847 108.8188 108.8808 106.7439 115.726 108.7211 108.4846 108.6536 108.5505 106.3049 114.9879 108.8391 108.5255 109.1852 108.8683 106.0625 113.5707 109.2078 109.2005 109.007 108.8051 106.8308 112.7158 109.8116 109.8172 108.1356 108.4 107.8228 110.8905 110.8726 110.345 108.292 108.1634 108.1798 124.058 122.3221 113.6197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 51 51 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 45 45 46 46 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 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 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 1 16 1 16 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 49 1 2 1 2 1 2 0.1032 179.9416 -179.9345 -0.0961 179.5558 -58.6116 57.8534 -58.5759 63.2568 179.7218 57.8885 179.7212 -63.8138 -178.8943 58.7346 -56.4196 59.0829 -63.2882 -178.4424 -57.0644 -179.4355 65.4103 -178.956 58.4494 -56.7167 59.0465 -63.5481 -178.7142 -57.1219 -179.7165 65.1174 -177.4882 -55.5179 60.4197 -55.1903 66.78 -177.2824 59.9489 -178.0808 -62.1433 177.643 -60.0221 55.91 -59.6975 62.6373 178.5695 55.4404 177.7752 -66.2926 -176.4924 61.9495 -55.4836 61.6273 -59.9308 -177.3639 -54.8633 -176.4214 66.1455 -176.4083 -55.3814 62.1008 61.4788 -177.4943 -60.0122 -55.0064 66.0205 -176.4974 178.9789 -59.2547 57.3134 -59.5435 62.2228 178.7909 57.9168 179.6831 -63.7488 -179.1596 -57.5828 58.8873 59.6301 -178.7932 -62.323 -57.8349 63.7418 -179.788 179.1111 -58.3306 56.8738 57.1624 179.7207 -65.0749 -58.8629 63.6954 178.8998 176.6874 -60.4863 54.5158 54.9659 177.7921 -67.2058 -61.0249 61.8014 176.8035 -177.9721 60.1392 -56.3482 59.4338 -62.4549 -178.9423 -55.7698 -177.6586 65.854 -177.7261 -57.0966 61.3037 59.6332 -179.7373 -61.337 -55.7395 64.8899 -176.7098 60.2323 -60.1041 -179.9403 -177.7673 61.8962 -57.94 -61.6118 178.0518 58.2156 -0.1583 -179.9999 -121.7427 58.4157 121.6172 -58.2244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 306 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 51 51 51 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= 15225 NPrTT= 74397 LenC2= 10143 LenP2D= 31253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.04D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00310 0.00339 0.00347 0.00349 0.00349 0.00356 0.00358 0.00359 0.00365 0.00374 0.00388 0.00489 0.00551 0.00590 0.01987 0.02009 0.03436 0.03438 0.03443 0.03445 0.03445 0.03446 0.03447 0.03448 0.03455 0.03470 0.03495 0.03534 0.03536 0.04321 0.04504 0.04663 0.04795 0.04798 0.04800 0.04802 0.04803 0.04804 0.04804 0.04806 0.04807 0.04811 0.04830 0.04870 0.05325 0.05536 0.05611 0.08313 0.08359 0.08402 0.08444 0.08456 0.08457 0.08458 0.08461 0.08461 0.08462 0.08464 0.08467 0.08484 0.09387 0.12184 0.12245 0.12266 0.12274 0.12283 0.12293 0.12297 0.12297 0.12298 0.12300 0.12301 0.12304 0.12334 0.13072 0.14363 0.15569 0.16001 0.16007 0.16058 0.20636 0.21651 0.21890 0.21903 0.21904 0.21909 0.21910 0.21910 0.21910 0.21913 0.21921 0.21934 0.21970 0.22658 0.24063 0.25311 0.28896 0.29198 0.29222 0.29251 0.29268 0.29277 0.29317 0.29342 0.29353 0.29382 0.29394 0.29611 0.29658 0.30310 0.32414 0.33717 0.33918 0.33948 0.33953 0.33956 0.33960 0.33965 0.33973 0.33997 0.34005 0.34008 0.34015 0.34016 0.34021 0.34028 0.34033 0.34033 0.34037 0.34051 0.34061 0.34062 0.34070 0.34080 0.34082 0.34085 0.34103 0.34130 0.34270 0.34288 0.34292 0.34461 0.45176 0.45273 0.49763 0.83892 RFO step: Lambda=-1.43311356D-08. 1 2 0.00070260 0.00000022 0.00000010 0.00000001 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 R49 R50 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 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 2.39130 2.62666 1.92712 1.92458 2.92029 2.92036 2.09809 2.09812 2.92033 2.09826 2.09826 2.92034 2.09821 2.09820 2.92030 2.09796 2.09799 2.92039 2.09814 2.09816 2.91998 2.09839 2.09840 2.92052 2.09822 2.09821 2.92027 2.09754 2.09750 2.92050 2.09823 2.09825 2.91824 2.09921 2.09921 2.92150 2.09825 2.09827 2.91062 2.09076 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1.90650 1.90648 1.90747 1.90745 1.85385 1.97886 1.90680 1.90684 1.90687 1.90684 1.85344 1.97840 1.90757 1.90761 1.90651 1.90641 1.85316 1.97895 1.90690 1.90691 1.90670 1.90673 1.85346 1.97119 1.90411 1.90411 1.91312 1.91323 1.85440 1.97852 1.90804 1.90803 1.90578 1.90586 1.85343 1.96259 1.91998 1.92032 1.90549 1.90512 1.84665 1.97212 1.90469 1.90474 1.91227 1.91222 1.85404 1.97011 1.91883 1.91935 1.89800 1.89893 1.85486 1.93643 1.93640 1.94757 1.87756 1.88154 1.88156 2.11790 2.16138 2.00391 0.00069 -3.14037 -3.14141 0.00072 3.14152 -1.01053 1.01039 -1.01051 1.12062 3.14154 1.01030 3.14143 -1.12083 3.14145 1.01027 -1.01053 1.01028 -1.12090 3.14148 -1.01048 3.14152 1.12071 3.14124 1.01008 -1.01072 1.01016 -1.12100 3.14139 -1.01088 3.14114 1.12035 -3.14127 -1.01014 1.01070 -1.01013 1.12101 -3.14134 1.01074 -3.14131 -1.12048 3.14113 -1.01087 1.00998 -1.01083 1.12036 3.14122 1.00984 3.14103 -1.12130 -3.14149 1.01046 -1.01027 1.01051 -1.12072 -3.14145 -1.01023 -3.14146 1.12099 3.14090 -1.01127 1.00998 1.01025 3.14126 -1.12067 -1.01169 1.11933 3.14058 -3.14108 -1.00994 1.01091 -1.00988 1.12126 -3.14108 1.01088 -3.14116 -1.12031 3.14092 -1.01019 1.00869 1.00931 3.14139 -1.12292 -1.01068 1.12140 3.14028 -3.14114 -1.01063 1.01145 1.01079 3.14130 -1.11980 -1.00984 1.12067 -3.14044 3.14106 -1.01430 1.01346 1.01404 -3.14132 -1.11356 -1.01502 1.11281 3.14056 -3.14110 1.01004 -1.00908 1.01032 -1.12173 -3.14085 -1.00929 -3.14134 1.12273 -3.13872 -1.01616 1.02034 1.00843 3.13099 -1.11570 -1.00251 1.12004 -3.12665 1.04401 -1.04208 -3.14063 -3.11139 1.08571 -1.01284 -1.08382 3.11328 1.01473 0.00835 -3.13379 -2.12592 1.01512 2.14397 -0.99817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.003309 0.000703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.989544e-08 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 R49 R50 1 2 2 2 3 3 3 3 4 4 4 5 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 17 17 17 18 18 50 51 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 47 48 49 1.2654 1.39 1.0198 1.0184 1.5454 1.5454 1.1103 1.1103 1.5454 1.1103 1.1104 1.5454 1.1103 1.1103 1.5454 1.1102 1.1102 1.5454 1.1103 1.1103 1.5452 1.1104 1.1104 1.5455 1.1103 1.1103 1.5453 1.11 1.11 1.5455 1.1103 1.1103 1.5443 1.1109 1.1109 1.546 1.1103 1.1104 1.5402 1.1064 1.1063 1.5442 1.1093 1.1093 1.5375 1.1098 1.1097 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 50 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 14 14 14 18 18 45 15 15 15 47 47 48 1 1 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 17 17 17 17 17 17 18 18 18 50 51 51 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 2 16 16 118.5136 122.1925 119.2939 113.3754 109.256 109.2559 109.2528 109.254 106.196 113.3719 109.2519 109.2483 109.2564 109.2556 106.207 113.3817 109.2516 109.2494 109.254 109.2524 106.2009 113.3716 109.2616 109.2582 109.2532 109.2541 106.1913 113.3733 109.2579 109.2563 109.2535 109.2548 106.1943 113.329 109.2352 109.232 109.2921 109.289 106.2171 113.382 109.2538 109.2523 109.2564 109.2523 106.1927 113.3549 109.2953 109.2989 109.2347 109.2293 106.1767 113.3851 109.2586 109.2587 109.2455 109.2463 106.1953 112.9388 109.0972 109.101 109.6107 109.621 106.2498 113.3615 109.3217 109.3216 109.1925 109.1989 106.1946 112.4498 110.0052 110.0254 109.179 109.1527 105.8063 112.9938 109.1303 109.1328 109.5664 109.562 106.2291 112.8755 109.942 109.9737 108.7465 108.7988 106.2787 110.9498 110.9466 111.5864 107.5766 107.8048 107.8059 121.3522 123.8354 114.8124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 50 51 51 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 45 45 46 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 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 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 1 16 1 16 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 49 1 2 1 2 1 0.0369 -179.9314 -179.9967 0.035 179.9702 -57.9238 57.8678 -57.923 64.183 179.9746 57.8619 179.968 -64.2405 180.0003 57.8909 -57.8939 57.8917 -64.2177 179.9975 -57.8904 180.0001 64.2154 179.9756 57.8668 -57.9169 57.8721 -64.2367 179.9796 -57.926 179.9651 64.1814 -179.9939 -57.8863 57.8979 -57.8858 64.2218 -179.994 57.9019 -179.9904 -64.2062 179.9645 -57.9251 57.8603 -57.922 64.1884 179.9738 57.8548 179.9652 -64.2494 -179.991 57.8947 -57.883 57.899 -64.2153 -179.993 -57.882 -179.9963 64.226 179.947 -57.9547 57.8531 57.8683 179.9665 -64.2256 -57.9806 64.1177 179.9255 -179.9795 -57.8736 57.9135 -57.8667 64.2392 -179.9737 57.9125 -179.9816 -64.1945 179.9675 -57.8783 57.7973 57.8355 179.9897 -64.3347 -57.8999 64.2543 179.93 -179.9747 -57.9071 57.9495 57.9121 179.9797 -64.1637 -57.8608 64.2068 -179.9366 179.9826 -58.0988 58.0832 58.1169 -179.9645 -63.7825 -58.1394 63.7792 179.9613 -179.9878 57.8537 -57.833 57.8727 -64.2858 -179.9725 -57.8437 -180.0022 64.3111 -179.8038 -58.193 58.4956 57.8098 179.4205 -63.8908 -57.4102 64.2005 -179.1108 59.8254 -59.699 -179.9364 -178.2607 62.2148 -58.0226 -62.0885 178.3871 58.1497 0.4541 -179.5784 -121.8296 58.1378 122.8156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,15,13,11,9,7,5,3,4,6,8,10,12,14,16,18,2,1/CRV:16.3,18.1/rA:51O1NCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s2s16;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;s17;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.7638308 0.0469839 0.0466205 -9.87879 -9.87782 -9.87760 -9.87661 -9.87656 -9.87612 -9.87581 -9.87553 -9.87551 -9.87508 -9.87490 -9.87485 -9.87070 -0.95892 -0.82913 -0.73514 -0.72967 -0.71837 -0.70358 -0.68594 -0.66163 -0.63524 -0.60605 -0.57628 -0.54901 -0.52781 -0.51266 -0.51220 -0.50952 -0.50373 -0.50141 -0.48116 -0.43405 -0.42885 -0.42078 -0.41955 -0.40696 -0.39163 -0.38071 -0.37428 -0.37171 -0.36602 -0.35908 -0.35243 -0.34603 -0.33839 -0.33394 -0.33162 -0.31854 -0.31390 -0.30447 -0.30243 -0.29706 -0.28811 -0.28307 -0.27749 -0.27593 -0.27172 -0.27155 -0.26906 -0.26829 -0.26756 -0.26722 -0.26563 -0.24505 -0.22858 -0.19801 -0.00763 0.05601 0.08826 0.09113 0.09183 0.09372 0.09581 0.10032 0.10503 0.11506 0.12097 0.12464 0.13478 0.14241 0.14635 0.14927 0.15416 0.15496 0.15846 0.16060 0.16771 0.16872 0.17058 0.17919 0.18135 0.18604 0.18639 0.18758 0.19667 0.19939 0.19968 0.20231 0.20463 0.20943 0.21303 0.21359 0.21497 0.21894 0.22157 0.23108 0.23453 0.23813 0.23990 0.24405 0.24919 0.25195 0.25577 0.26565 0.27105 0.27518 0.28245 0.28910 0.29151 0.29362 0.30465 0.30839 0.30941 0.31074 0.31120 0.31818 0.31950 0.32737 0.33690 0.33955 0.35171 0.35861 0.36687 0.37502 0.38033 0.38383 0.39399 0.39796 0.39962 0.41765 0.41984 0.42613 0.43847 0.44419 0.45124 0.45918 0.46900 0.47927 0.48497 0.49571 0.49991 0.51598 0.51636 0.52895 0.53318 0.53775 0.54191 0.54720 0.55227 0.55339 0.55666 0.56352 0.57509 0.60659 0.63927 0.66398 0.74040 0.76276 0.80199 0.81121 0.84628 0.85807 0.86111 0.87670 0.89126 0.90672 0.91928 0.93249 0.94923 0.95102 0.96840 0.97042 0.97365 0.99213 0.99360 1.00084 1.01200 1.01756 1.01955 1.03701 1.03897 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.8142 -3.7472 0.1396 3.8372 -99.9592 -119.7505 -113.8999 34.5246 -1.3026 -0.2285 11.2440 -8.5473 -2.6967 34.5246 -1.3026 -0.2285 -433.9362 -4.3956 -0.4360 -14.9309 -285.8800 11.7730 -19.1818 2.6705 0.4544 0.9628 -24917.6385 -467.5689 -218.2447 2698.7183 -118.3878 63.5093 -1.2085 -3.5167 0.5920 -5056.2208 -4850.6414 -101.8068 -20.0903 -4.2938 -25.1414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,15,13,11,9,7,5,3,4,6,8,10,12,14,16,18,2,1/CRV:16.3,18.1/rA:51O1NCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s2s16;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;s17;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6935264 0.0462024 0.0458288 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= 210 210 213 214 215 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 15225 NPrTT= 74397 LenC2= 10086 LenP2D= 30995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.07D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 208 209 210 212 213 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -757.861880779185 -757.943109860866 -0.081229081680 -758.286251400227 -0.343141539362 -757.075609655276 1.210641744951 -758.325368106227 -1.249758450951 -758.449498941228 -0.124130835001 -758.450306876103 -0.000807934875 -758.450621131563 -0.000314255461 -758.450625294374 -0.000004162810 -758.450937252896 -0.000311958522 -758.450937758492 -0.000000505595 -758.450937514710 0.000000243782 -758.450938047253 -0.000000532543 -758.450938057355 -0.000000010102 -758.450938057496 -0.000000000141 -758.450938057547 -0.000000000051 -758.450938058 16 7.552593292790e+02 -4.107082814647e+03 1.421148731606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203152 IEndB= 203152 NGot= 402653184 MDV= 402527435 LenX= 402527435 LenY= 402466478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20311589e-01 -1.47425973e+00 5.49212511e-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 49 50 51 8 7 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 1 -0.007527939 0.051787185 -0.002239782 -0.013931513 -0.007249281 0.000153848 0.003560909 0.000896581 0.000472338 -0.003389070 -0.000939507 -0.000386015 -0.000476410 -0.003680610 -0.000923280 0.000217962 0.003788355 -0.000257619 -0.006812192 -0.001226468 -0.000557836 0.006547975 0.001240694 0.000765435 -0.000612808 0.006555151 0.001907863 -0.000329297 -0.006263281 0.000978846 0.006614203 -0.001479864 -0.000055478 -0.007977901 0.000134552 -0.000689562 0.000096917 -0.002995166 -0.000914356 0.002956557 0.005444997 -0.001208787 -0.005889162 0.003817153 -0.000039199 0.009610334 -0.003696442 0.000177457 0.002508326 -0.000934156 0.000257260 0.006353979 -0.034491218 0.002168851 -0.000503704 0.005909607 -0.006284147 -0.000822897 0.006199967 0.006127790 0.000795526 -0.006174968 -0.006122686 0.000520710 -0.005936649 0.006378111 0.000220905 -0.006082712 -0.006230784 -0.000177472 -0.005871427 0.006146491 0.000141458 0.005912786 -0.006254859 -0.000155162 0.006010109 0.006048218 0.000519641 0.006085754 -0.005894472 0.001059962 0.005518126 0.006253774 -0.000856591 -0.005824461 -0.006094961 -0.000648352 -0.005874410 0.006262662 0.000376026 -0.005090306 -0.006380465 -0.000116268 -0.006211128 0.005604002 0.000498347 0.005907152 0.005611280 -0.000863494 0.005334485 -0.005989344 -0.000472142 0.006190939 -0.005696221 -0.001462960 0.005238121 0.006367980 0.001058150 -0.006415376 -0.006164585 0.002167835 -0.005672112 0.006526913 0.000011046 -0.006319417 0.005873436 0.000659298 -0.005667613 -0.006676093 -0.001355519 0.004751421 0.003788816 -0.001630534 0.004544864 -0.003747702 -0.000872369 0.005734445 0.006311662 -0.000860796 0.006648820 -0.005335662 0.001069315 -0.007282400 -0.004940325 0.000593479 -0.007005605 0.005447181 0.001343121 -0.004612397 -0.005861863 0.001264187 -0.005675905 0.005043547 0.007113492 0.002524688 0.000394832 -0.002727879 0.005634890 -0.000241181 0.002592773 -0.003137964 0.000118671 0.051787185 0.006764874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.459992952487 -758.460039252840 -0.000046300353 -758.460580955009 -0.000541702169 -758.460577802385 0.000003152624 -758.460581947188 -0.000004144803 -758.460581941241 0.000000005947 -758.460581957003 -0.000000015762 -758.460581957140 -0.000000000137 -758.460581957159 -0.000000000019 -758.460581957 9 7.542354803402e+02 -4.083257476791e+03 1.409884580006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203152 IEndB= 203152 NGot= 402653184 MDV= 402527435 LenX= 402527435 LenY= 402466478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 -18.728001 -14.018654 -10.001121 -9.905812 -9.885992 -9.885404 -9.883754 -9.882376 -9.882230 -9.881308 -9.881223 -9.880966 -9.880959 -9.880932 -9.880862 -9.880825 -9.880775 -9.875842 -0.939872 -0.822683 -0.729988 -0.724235 -0.713723 -0.698789 -0.679723 -0.656890 -0.630806 -0.602306 -0.573175 -0.546281 -0.524796 -0.511742 -0.509592 -0.507666 -0.502124 -0.501277 -0.483104 -0.428928 -0.423425 -0.417982 -0.414428 -0.401720 -0.385854 -0.377205 -0.371396 -0.367635 -0.363843 -0.357299 -0.348387 -0.343991 -0.336109 -0.330426 -0.330100 -0.315431 -0.313674 -0.301890 -0.300386 -0.297699 -0.286869 -0.286366 -0.278490 -0.277105 -0.273601 -0.271248 -0.270970 -0.268271 -0.267969 -0.266764 -0.266574 -0.243436 -0.225798 -0.197257 -0.018378 0.053040 0.084891 0.088443 0.089541 0.089952 0.093359 0.097101 0.102868 0.111123 0.115321 0.120553 0.131003 0.136680 0.138685 0.145204 0.147427 0.151949 0.154783 0.156497 0.161348 0.162290 0.164843 0.174721 0.175931 0.177547 0.182447 0.183616 0.192510 0.193316 0.194445 0.195935 0.197419 0.203532 0.204463 0.205122 0.205424 0.210679 0.213448 0.229272 0.230650 0.234391 0.235506 0.238069 0.246643 0.247243 0.250256 0.258568 0.261914 0.267268 0.281955 0.282515 0.285560 0.293120 0.296226 0.308718 0.310842 0.312048 0.313031 0.316904 0.319427 0.324079 0.331017 0.339968 0.348782 0.352654 0.367365 0.372223 0.376407 0.378323 0.394142 0.394928 0.396114 0.401657 0.417661 0.423199 0.431355 0.438411 0.451388 0.453200 0.463250 0.473733 0.484786 0.485078 0.491041 0.504225 0.512579 0.516790 0.517500 0.518740 0.523476 0.537081 0.548665 0.560066 0.560248 0.567401 0.570522 0.594962 0.641270 0.653616 0.739574 0.753526 0.800909 0.805746 0.837971 0.852113 0.855963 0.871638 0.882067 0.896665 0.912123 0.929802 0.945721 0.946288 0.963537 0.965001 0.966244 0.986070 0.989168 0.992870 1.004429 1.010495 1.013590 1.031502 1.032874 1.033088 1.073676 1.080705 1.086725 1.094270 1.107089 1.109829 1.123322 1.125755 1.141909 1.160109 1.161066 1.167033 1.178350 1.179748 1.185173 1.187871 1.188149 1.195582 1.215801 1.243961 1.255553 1.310284 1.323150 1.360710 1.367519 1.421969 1.476871 1.534044 1.584735 1.669579 22.428345 22.492345 22.529318 22.557515 22.578147 22.596794 22.615559 22.633953 22.650550 22.664756 22.676349 22.685826 22.693619 22.697699 22.699036 22.699242 31.452470 41.549993 29.117774 22.046075 15.959140 15.956362 15.958227 15.957812 15.958934 15.958437 15.957766 15.958756 15.957518 15.959389 15.958911 15.958013 15.957535 15.957404 15.957523 15.957732 2.495436 2.131623 1.318945 1.325222 1.339269 1.357298 1.378463 1.402160 1.428238 1.457111 1.490147 1.526901 1.552570 1.377819 1.231597 1.167567 1.248218 1.284966 1.354046 0.823200 0.821137 1.496468 0.847029 0.880604 0.923590 1.052349 1.120339 0.978277 1.186470 1.304635 1.053154 1.634425 1.331625 1.162073 1.408743 1.192908 1.254604 1.423240 1.136981 1.242057 1.111786 1.212386 1.196254 1.088323 1.180247 1.056640 1.169258 1.022536 1.504358 1.009942 1.011656 1.587582 1.988725 2.343236 2.109370 1.281436 1.065238 0.976378 0.916388 0.991433 0.942327 1.025350 1.152205 1.112640 1.034432 1.105401 1.014529 1.121906 1.203393 0.944301 1.236039 1.170211 1.250598 1.182514 1.276875 1.128543 0.907320 1.254752 1.223609 1.284667 0.833333 1.408042 1.249915 1.205963 1.141269 1.032997 1.040868 1.299839 1.114870 1.323745 1.144389 1.229985 1.412763 1.346004 1.461225 1.384959 1.567804 1.223161 1.383844 1.677497 1.707080 1.303200 1.672731 1.511484 1.522817 1.264140 1.454235 1.134554 1.893525 1.063109 1.059289 1.019081 1.012672 1.387298 1.256702 1.803431 1.452787 1.383491 1.509225 1.891554 1.440878 1.623619 1.787989 1.658466 1.568305 1.605701 1.403055 2.251924 2.294753 1.318611 2.381510 2.332843 2.352449 1.405032 2.262709 2.216441 2.365980 1.702022 2.302450 2.560570 3.080570 1.540064 3.050742 2.875499 2.774233 2.442542 1.287038 2.185747 1.134634 1.082017 1.745536 2.097333 1.914514 2.089244 1.895684 2.211237 2.633034 2.869050 3.093560 3.043197 2.399930 2.728557 2.985835 2.804038 2.915289 3.133596 3.124866 3.064380 3.148599 3.138619 2.362332 3.123413 3.138743 2.385221 3.039442 3.083575 3.107055 3.067458 2.437857 3.065402 2.502987 2.612808 2.576078 2.608145 2.699002 2.564747 2.573529 2.558638 2.786328 2.545403 2.562956 2.545571 2.551725 2.561511 2.575003 2.550941 2.549206 2.582543 2.608954 2.860535 2.650989 2.697117 3.427113 2.879059 2.743395 2.769345 2.793708 2.824383 2.851933 5.089570 57.407565 57.416024 57.416177 57.416751 57.415699 57.413320 57.409692 57.404701 57.398232 57.390324 57.383437 57.378896 57.375356 57.368542 57.373426 57.375503 80.074035 105.846511 7.542354803402D+02 PT2292.900S Sat Jun 3 12:31:13 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13245 0.85926 0.97178 0.83696 1.32246 1.05936 1.02503 0.45050 0.19928 0.37034 1.15912 0.83128 0.82622 0.71869 0.97706 0.98082 1.19215 0.19176 0.18442 0.55769 1.17426 0.81419 0.72507 0.60310 0.86587 0.88536 0.92226 0.04737 0.14257 0.21545 1.17427 0.81419 0.72508 0.60275 0.86629 0.88530 0.92183 0.04767 0.14353 0.21461 1.17427 0.81418 0.72469 0.60354 0.86652 0.88489 0.92073 0.04654 0.14881 0.21068 1.17427 0.81418 0.72464 0.60408 0.86590 0.88518 0.92160 0.04606 0.14703 0.21165 1.17427 0.81419 0.72500 0.60347 0.86643 0.88493 0.92174 0.04744 0.14372 0.21576 1.17427 0.81419 0.72492 0.60337 0.86691 0.88479 0.92133 0.04782 0.14474 0.21296 1.17427 0.81420 0.72557 0.60187 0.86696 0.88484 0.92203 0.04859 0.13901 0.21670 1.17426 0.81420 0.72539 0.60402 0.86506 0.88509 0.92439 0.04821 0.13506 0.22013 1.17427 0.81420 0.72546 0.60169 0.86703 0.88489 0.92129 0.04425 0.14261 0.20787 1.17426 0.81419 0.72422 0.60584 0.86829 0.88533 0.91951 0.04852 0.14528 0.19720 1.17427 0.81421 0.72617 0.59636 0.86676 0.88442 0.92017 0.03651 0.14482 0.19477 1.17424 0.81422 0.72446 0.60577 0.85085 0.89023 0.93729 0.03137 0.10926 0.23502 1.17426 0.81426 0.72614 0.58829 0.86232 0.88862 0.92350 0.04589 0.14299 0.20460 1.17421 0.81416 0.72757 0.62333 0.87731 0.90196 0.92653 0.10287 0.18217 0.23243 1.17422 0.81433 0.72693 0.66898 0.89136 0.90788 0.92326 0.16378 0.19545 0.23207 1.17454 0.81411 0.79320 0.20580 0.89188 0.87678 0.72329 0.10036 0.04593 0.15791 0.51930 0.28140 0.51926 0.28358 0.51937 0.28240 0.51933 0.28401 0.51949 0.28462 0.51946 0.28401 0.51943 0.28197 0.51928 0.28498 0.51942 0.28117 0.51936 0.28228 0.51958 0.28040 0.51940 0.28566 0.51924 0.27917 0.51915 0.28304 0.51877 0.27929 0.51880 0.27695 0.51918 0.28553 0.51917 0.28520 0.51959 0.29119 0.51976 0.28616 0.51910 0.29019 0.51902 0.29269 0.51627 0.26408 0.51566 0.26495 0.51951 0.28162 0.51947 0.28228 0.51478 0.24879 0.51481 0.24807 0.51556 0.27310 0.51561 0.27310 0.51589 0.26673 0.49175 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-0.00165 0.00042 -0.00123 0.00019 -0.00132 -0.02302 -0.00242 0.00016 -0.00284 0.00001 0.00009 0.00472 -0.00155 -0.00115 -0.01652 0.02290 0.68871 0.00224 0.15593 -0.18629 -0.17856 -0.12951 -0.05263 -0.15994 0.02698 -0.02066 -0.02465 0.01458 0.00859 -0.00561 0.00360 -0.00164 -0.00088 -0.00504 0.01167 -0.01643 0.00991 -0.00200 0.00333 -0.00332 -0.01843 -0.00132 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13252 0.85921 0.97391 0.85491 1.31857 1.03356 1.02534 0.46297 0.21368 0.38204 1.15915 0.83128 0.82593 0.72743 0.97159 0.97825 1.18755 0.19664 0.18685 0.55657 1.17431 0.81421 0.72341 0.61918 0.85921 0.87753 0.91417 0.04973 0.14301 0.21165 1.17431 0.81421 0.72341 0.61896 0.85960 0.87740 0.91367 0.05014 0.14403 0.21038 1.17431 0.81421 0.72344 0.61886 0.85952 0.87741 0.91376 0.04997 0.14378 0.21064 1.17431 0.81421 0.72340 0.61944 0.85889 0.87765 0.91462 0.04949 0.14228 0.21202 1.17431 0.81421 0.72351 0.61878 0.85934 0.87748 0.91401 0.04957 0.14335 0.21042 1.17431 0.81421 0.72338 0.61893 0.85995 0.87741 0.91342 0.05029 0.14474 0.20758 1.17431 0.81421 0.72357 0.61840 0.85938 0.87738 0.91385 0.04922 0.14385 0.20780 1.17431 0.81421 0.72340 0.62001 0.85762 0.87800 0.91647 0.04749 0.13995 0.21438 1.17431 0.81422 0.72386 0.61775 0.85958 0.87741 0.91388 0.04649 0.14360 0.20185 1.17431 0.81421 0.72264 0.62212 0.86183 0.87793 0.91192 0.05039 0.14541 0.19025 1.17432 0.81423 0.72488 0.61170 0.85871 0.87668 0.91352 0.04024 0.13941 0.19970 1.17428 0.81424 0.72408 0.61721 0.84324 0.88403 0.93366 0.03427 0.10597 0.24008 1.17431 0.81428 0.72449 0.60698 0.85278 0.87942 0.91628 0.04703 0.14274 0.19850 1.17426 0.81418 0.72523 0.64216 0.86552 0.89251 0.91968 0.10004 0.17908 0.22526 1.17427 0.81436 0.72500 0.68401 0.88295 0.89977 0.91557 0.16737 0.19992 0.23360 1.17463 0.81411 0.79297 0.24667 0.87944 0.86088 0.70894 0.09597 0.03427 0.16846 0.51392 0.29224 0.51392 0.29228 0.51397 0.29309 0.51398 0.29311 0.51396 0.29300 0.51396 0.29301 0.51387 0.29176 0.51387 0.29180 0.51390 0.29306 0.51390 0.29307 0.51395 0.29423 0.51395 0.29425 0.51383 0.29458 0.51383 0.29458 0.51361 0.29016 0.51361 0.29007 0.51369 0.29694 0.51368 0.29696 0.51387 0.29983 0.51389 0.29980 0.51358 0.29898 0.51358 0.29898 0.51203 0.26765 0.51196 0.26700 0.51420 0.29102 0.51421 0.29100 0.50934 0.25681 0.50942 0.25725 0.51098 0.27949 0.51098 0.27951 0.51145 0.27373 0.48817 0.18066 0.49425 0.19281 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 49 50 51 O N 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 H -0.256726 -0.621234 -0.386410 -0.386103 -0.385893 -0.386292 -0.384974 -0.384217 -0.381979 -0.385835 -0.372957 -0.371017 -0.353398 -0.371062 -0.356813 -0.537933 -0.696806 0.223669 0.193833 0.193800 0.192940 0.192919 0.193040 0.193034 0.194365 0.194326 0.193043 0.193032 0.191817 0.191795 0.191589 0.191586 0.196234 0.196313 0.189372 0.189359 0.186297 0.186315 0.187433 0.187446 0.220321 0.221035 0.194779 0.194795 0.233856 0.233334 0.209530 0.209511 0.214814 0.331177 0.312942 0.00000 -2.48583222e-01 -1.52162675e+00 -1.17751257e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6318 -3.8676 -0.0030 3.9189 -102.9936 -119.7654 -114.5772 35.5307 0.0298 0.0086 9.4518 -7.3199 -2.1318 35.5307 0.0298 0.0086 -404.3997 -5.4320 0.0754 -12.4028 -301.5387 -0.2843 -17.9821 2.5163 0.0554 -0.3362 -25713.8863 -480.7236 -217.2840 2803.2875 -9.5492 74.4302 -0.9207 -13.4710 -0.3838 -5155.3701 -4962.8188 -102.8362 1.8135 -4.5950 -24.2657 0 -758.460582 9.708E-9 6.619E-6 7.0271595,-5.4421981,-1.5849614,26.4161855,0.022163,0.0063932 C01 [X(C16H33N1O1)] -0.2485832 -1.5216267 -0.0011775 @ -0.000016403 -0.000000969 -0.000004469 0.000010649 0.000016096 0.000002445 0.000002523 0.000001052 -0.000000582 -0.000004185 -0.000000632 0.000002733 0.000004456 0.000007250 0.000001587 -0.000002423 -0.000008866 0.000004424 -0.000011591 0.000000093 0.000000333 0.000013331 0.000001485 0.000006954 -0.000000888 -0.000014134 0.000006137 0.000001760 0.000010110 0.000004029 0.000015522 0.000008566 -0.000003185 -0.000009595 -0.000008531 -0.000002008 0.000006970 0.000010402 0.000000300 -0.000005041 -0.000002644 0.000000950 -0.000016624 -0.000008399 -0.000007406 -0.000009194 0.000019096 0.000008828 -0.000004860 -0.000003020 0.000002537 0.000027181 -0.000015325 -0.000001735 -0.000002334 0.000003608 -0.000005512 0.000001433 0.000003627 -0.000001521 0.000002527 -0.000007065 -0.000001043 -0.000001110 -0.000000407 0.000002834 -0.000001926 -0.000007296 -0.000004837 0.000001068 -0.000004312 0.000009212 0.000000528 0.000002936 -0.000011754 -0.000000835 0.000008767 0.000003127 0.000000621 0.000000320 -0.000008427 0.000004768 0.000005480 0.000001472 -0.000001519 -0.000004749 -0.000005841 -0.000003248 -0.000000631 0.000005343 -0.000000847 0.000000391 0.000000217 -0.000000641 0.000001461 0.000002911 0.000000257 0.000001787 -0.000003658 0.000000640 -0.000004370 -0.000005590 -0.000002833 0.000001004 -0.000006953 -0.000002425 0.000005742 0.000001000 0.000003672 -0.000010238 -0.000002112 0.000004509 0.000002185 0.000007081 0.000000277 -0.000005322 0.000009908 0.000003171 -0.000007167 -0.000002755 -0.000007452 0.000006602 0.000000387 0.000002701 0.000002914 -0.000005535 0.000001058 0.000004041 0.000002162 -0.000000174 0.000004934 -0.000005319 0.000002154 -0.000006184 -0.000003982 0.000006205 -0.000006007 -0.000000478 -0.000000620 -0.000005492 -0.000001519 0.000001813 0.000000423 0.000005343 0.000013818 0.000006346 -0.000001425 -0.000018031 -0.000005440 -0.000000885 -0.000008815 0.000000481 0.000006277 222.1772999999999 AuxInfo=1/0/N:17,15,13,11,9,7,5,3,4,6,8,10,12,14,16,18,2,1/CRV:16.3,18.1/rA:51O1NCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s2s16;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;s17;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000069421 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C16H33NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,3,4,6,8,10,12,14,16,18,2,1/CRV:16.3,18.1/rA:51O1NCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s2s16;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;s17;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28404.inp" -scrdir="/scratch/" chk=000069421-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069421 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 16 14 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 1 15.9949146 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 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 1.0078250 0 2 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 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 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| 0.000027 0.000006 0.014655 0.002096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.529735e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.6768277376 246 564 246 72 72 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 51 51 51 1.00e+00 60 F C16H33NO 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 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,15,13,11,9,7,5,3,4,6,8,10,12,14,16,18,2,1/CRV:16.3,18.1/rA:51O1NCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s2s16;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;s17;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6935263 0.0462024 0.0458288 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= 15225 NPrTT= 74397 LenC2= 10086 LenP2D= 30995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.07D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 208 209 210 212 213 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -757.898116888658 -757.929484294647 -0.031367405989 -758.262033860564 -0.332549565917 -756.914130423537 1.347903437027 -758.336322524277 -1.422192100740 -758.454916055517 -0.118593531240 -758.457265456450 -0.002349400933 -758.460042724894 -0.002777268444 -758.460049880722 -0.000007155828 -758.460582033163 -0.000532152441 -758.460582406109 -0.000000372946 -758.460582155080 0.000000251029 -758.460582693960 -0.000000538879 -758.460582703563 -0.000000009604 -758.460582703713 -0.000000000150 -758.460582703716 -0.000000000003 -758.460582704 16 7.542354778187e+02 -4.083257457915e+03 1.409884569655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203572 IEndB= 203572 NGot= 402653184 MDV= 402527015 LenX= 402527015 LenY= 402466058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.77D+02 5.47D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.89D+01 1.33D+00. 153 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.90D-02 4.39D-02. 151 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 5.38D-05 7.56D-04. 51 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 4.36D-09 1.02D-05. 4 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.89D-13 4.78D-08. 1 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.34D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 666 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.725 3.168 164.926 -0.038 -0.030 141.450 281.160 9.196 299.608 -0.081 -0.202 251.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3214.400S Sat Jun 3 12:44:44 2017 -18.72800 -14.01865 -10.00112 -9.90581 -9.88599 -9.88540 -9.88375 -9.88238 -9.88223 -9.88131 -9.88122 -9.88097 -9.88096 -9.88093 -9.88086 -9.88082 -9.88077 -9.87584 -0.93987 -0.82268 -0.72999 -0.72423 -0.71372 -0.69879 -0.67972 -0.65689 -0.63081 -0.60231 -0.57317 -0.54628 -0.52480 -0.51174 -0.50959 -0.50767 -0.50212 -0.50128 -0.48310 -0.42893 -0.42342 -0.41798 -0.41443 -0.40172 -0.38585 -0.37720 -0.37140 -0.36763 -0.36384 -0.35730 -0.34839 -0.34399 -0.33611 -0.33043 -0.33010 -0.31543 -0.31367 -0.30189 -0.30039 -0.29770 -0.28687 -0.28637 -0.27849 -0.27710 -0.27360 -0.27125 -0.27097 -0.26827 -0.26797 -0.26676 -0.26657 -0.24344 -0.22580 -0.19726 -0.01838 0.05304 0.08489 0.08844 0.08954 0.08995 0.09336 0.09710 0.10287 0.11112 0.11532 0.12055 0.13100 0.13668 0.13869 0.14520 0.14743 0.15195 0.15478 0.15650 0.16135 0.16229 0.16484 0.17472 0.17593 0.17755 0.18245 0.18362 0.19251 0.19332 0.19445 0.19593 0.19742 0.20353 0.20446 0.20512 0.20542 0.21068 0.21345 0.22927 0.23065 0.23439 0.23551 0.23807 0.24664 0.24724 0.25026 0.25857 0.26191 0.26727 0.28195 0.28252 0.28556 0.29312 0.29623 0.30872 0.31084 0.31205 0.31303 0.31690 0.31943 0.32408 0.33102 0.33997 0.34878 0.35265 0.36736 0.37222 0.37641 0.37832 0.39414 0.39493 0.39611 0.40166 0.41766 0.42320 0.43135 0.43841 0.45139 0.45320 0.46325 0.47373 0.48479 0.48508 0.49104 0.50423 0.51258 0.51679 0.51750 0.51874 0.52348 0.53708 0.54867 0.56007 0.56025 0.56740 0.57052 0.59496 0.64127 0.65362 0.73957 0.75353 0.80091 0.80575 0.83797 0.85211 0.85596 0.87164 0.88207 0.89667 0.91212 0.92980 0.94572 0.94629 0.96354 0.96500 0.96624 0.98607 0.98917 0.99287 1.00443 1.01049 1.01359 1.03150 1.03287 1.03309 1.07368 1.08071 1.08672 1.09427 1.10709 1.10983 1.12332 1.12575 1.14191 1.16011 1.16107 1.16703 1.17835 1.17975 1.18517 1.18787 1.18815 1.19558 1.21580 1.24396 1.25555 1.31028 1.32315 1.36071 1.36752 1.42197 1.47687 1.53404 1.58473 1.66958 22.42835 22.49234 22.52932 22.55751 22.57815 22.59679 22.61556 22.63395 22.65055 22.66476 22.67635 22.68583 22.69362 22.69770 22.69904 22.69924 31.45247 41.54999 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 49 50 51 O N 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 H -0.256726 -0.621233 -0.386410 -0.386103 -0.385893 -0.386293 -0.384974 -0.384218 -0.381978 -0.385836 -0.372958 -0.371017 -0.353398 -0.371063 -0.356815 -0.537932 -0.696805 0.223668 0.193833 0.193800 0.192940 0.192919 0.193040 0.193034 0.194365 0.194327 0.193043 0.193032 0.191817 0.191795 0.191589 0.191586 0.196235 0.196313 0.189372 0.189360 0.186297 0.186315 0.187434 0.187446 0.220322 0.221035 0.194779 0.194795 0.233856 0.233334 0.209530 0.209511 0.214814 0.331177 0.312942 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 O N C C C C C C C C C C C C C C C C -0.256726 0.022885 0.001223 -0.000244 0.000181 0.002399 0.001101 -0.000606 0.001197 0.006712 0.005774 0.001595 0.021482 0.070294 0.032759 -0.070742 -0.062951 0.223668 0.00000 -2.52034826e-01 -1.52104643e+00 5.73975859e-03 2.52724752e+02 3.16788132e+00 1.64926067e+02 -3.79649906e-02 -3.01958778e-02 1.41449707e+02 -27.1516 -2.5605 -0.0024 0.0006 0.0011 6.6802 15.8308 16.2889 32.5983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.0666 16.2438 17.6293 33.9394 46.1549 52.2643 60.2776 74.3130 87.9627 88.7782 99.7562 117.2128 122.5973 125.3717 143.2595 145.2362 147.2687 161.2765 162.5911 201.6224 224.1418 247.6419 270.8266 341.1874 353.9846 410.9780 438.6596 469.0102 481.0782 497.3251 506.6272 514.7062 589.1702 626.1787 722.2238 722.9605 724.4485 727.3725 735.7344 751.9604 777.0685 809.7437 835.3875 847.1404 886.7876 887.7028 929.6595 970.6278 974.8824 981.1985 1001.8725 1007.6814 1013.6079 1034.9183 1036.3202 1039.9978 1058.6783 1063.7125 1077.5506 1079.3237 1080.0238 1082.5140 1084.5342 1100.2461 1106.6281 1124.1883 1180.6564 1194.1361 1196.1789 1213.5340 1215.9100 1234.7014 1234.9235 1253.9038 1255.3851 1273.0497 1273.4502 1278.6005 1282.3792 1288.0803 1288.7639 1292.0148 1295.6856 1297.0768 1301.2903 1302.3830 1310.4798 1327.6584 1341.7081 1351.7490 1353.9952 1356.1459 1357.4637 1359.5001 1369.5438 1387.6755 1445.5353 1460.3351 1460.5256 1462.1510 1462.8910 1464.4013 1465.0806 1467.2544 1470.9177 1474.9958 1475.7181 1479.1090 1483.1109 1486.6519 1489.3165 1490.6366 1596.1566 1644.8360 2947.9123 2949.3443 2949.5814 2950.5720 2951.0550 2952.1928 2953.2212 2956.2681 2959.8675 2963.2372 2963.6968 2966.6381 2969.4515 2971.6155 2982.2783 2983.6915 2985.8213 2988.8198 2992.9987 2998.6941 3000.3615 3006.6994 3011.1818 3015.7360 3024.3240 3032.4147 3039.3810 3044.5366 3064.5194 3068.1898 3070.4050 3515.5277 3672.6771 3.0770 4.5453 4.3780 3.8448 4.2470 2.0333 2.3066 1.7033 2.5375 4.1223 1.7096 2.3398 5.0609 1.7869 2.1935 3.8281 1.8776 2.0951 1.9764 3.8415 1.1371 4.3279 3.4819 3.3149 3.8078 3.0377 3.4357 2.8581 1.3583 3.1148 2.8751 1.2824 4.2276 1.4407 1.0580 1.0625 1.0686 1.0898 1.1174 1.1566 1.2036 1.2445 3.2431 1.2731 1.9033 1.2764 1.2567 1.2147 5.3384 5.1551 4.0421 1.1473 4.1748 2.9347 1.0611 2.9938 2.7318 2.6944 2.5758 2.3383 2.0772 2.1518 2.2212 2.9387 1.3907 3.1480 1.9473 1.7013 1.2488 1.5182 1.3281 1.3977 1.3561 1.3607 1.3155 1.3779 1.2425 1.0166 1.0369 1.1559 1.0598 1.4091 1.0736 1.1366 1.1002 1.1180 1.4433 1.4895 1.5348 1.5849 1.7196 1.6764 1.6416 1.6565 2.1656 1.2173 1.0848 1.0732 1.0731 1.0718 1.0706 1.0715 1.0600 1.0814 1.0840 1.0847 1.0425 1.0877 1.0921 1.0953 1.0972 1.0987 1.3952 3.8590 1.0588 1.0584 1.0584 1.0587 1.0588 1.0591 1.0595 1.0595 1.0594 1.0592 1.0588 1.0584 1.0583 1.0369 1.0958 1.0963 1.0972 1.0986 1.1001 1.1018 1.0602 1.1031 1.0995 1.1045 1.1051 1.1051 1.1048 1.1045 1.1037 1.1007 1.0992 1.0444 1.1044 0.0005 0.0007 0.0008 0.0026 0.0053 0.0033 0.0049 0.0055 0.0116 0.0191 0.0100 0.0189 0.0448 0.0165 0.0265 0.0476 0.0240 0.0321 0.0308 0.0920 0.0337 0.1564 0.1505 0.2274 0.2811 0.3023 0.3895 0.3704 0.1852 0.4539 0.4348 0.2002 0.8646 0.3328 0.3252 0.3272 0.3304 0.3397 0.3564 0.3853 0.4282 0.4808 1.3335 0.5383 0.8818 0.5926 0.6399 0.6742 2.9893 2.9241 2.3905 0.6864 2.5271 1.8520 0.6714 1.9078 1.8040 1.7962 1.7621 1.6049 1.4275 1.4856 1.5393 2.0960 1.0034 2.3441 1.5993 1.4294 1.0528 1.3173 1.1569 1.2554 1.2184 1.2605 1.2215 1.3157 1.1871 0.9792 1.0046 1.1299 1.0371 1.3859 1.0619 1.1267 1.0977 1.1173 1.4604 1.5469 1.6278 1.7062 1.8575 1.8165 1.7823 1.8039 2.3933 1.3811 1.3355 1.3484 1.3487 1.3500 1.3499 1.3538 1.3406 1.3717 1.3819 1.3904 1.3377 1.4021 1.4153 1.4262 1.4338 1.4383 2.0943 6.1514 5.4210 5.4246 5.4251 5.4307 5.4329 5.4387 5.4441 5.4558 5.4681 5.4799 5.4794 5.4882 5.4980 5.3947 5.7423 5.7505 5.7635 5.7819 5.8064 5.8372 5.6233 5.8754 5.8739 5.9184 5.9553 5.9874 6.0134 6.0319 6.1069 6.1049 6.1057 7.6050 8.7768 6.6855 0.4155 0.1618 0.0338 1.1489 0.9764 0.1640 0.3834 0.0154 2.3102 0.1250 0.0200 0.2644 0.0528 0.0118 2.7233 0.0289 0.0019 0.0100 3.7802 0.0012 0.2475 2.5837 1.8361 0.5388 0.3120 2.2795 1.5279 25.0180 1.0899 1.1244 217.3686 3.8465 63.3412 17.2614 1.1422 17.3102 0.3600 4.4600 0.1617 3.2973 0.2390 1.1549 2.6371 4.9328 0.1174 1.4792 0.0153 0.1493 0.0305 1.7553 0.5701 2.0891 0.1754 0.0005 0.1876 0.4836 0.0698 0.5644 1.1914 0.7019 0.0167 0.8973 10.8722 0.2051 7.8790 0.0822 0.0512 19.9990 0.0317 6.5475 0.2911 7.7706 14.6308 0.0249 18.1008 0.0250 0.0004 0.5075 0.0891 0.0267 22.6015 0.3258 0.0007 0.0008 0.0694 24.5447 21.0549 20.6679 7.3512 1.8892 2.3250 3.9171 3.6190 72.9033 11.1980 14.2082 0.0632 0.0462 0.1492 0.0724 0.2452 0.0359 0.8684 0.5577 1.9878 12.2862 1.4778 1.5273 2.7718 1.5748 51.1584 69.5977 276.9087 6.2092 0.1392 0.5588 1.6853 0.8208 1.5930 0.3987 0.5178 3.5501 15.1015 2.0184 197.3540 237.1452 35.1186 0.2172 0.6762 1.3258 1.3320 1.3066 0.9530 30.7519 1.2949 10.6297 0.5342 0.0365 15.6790 0.0391 360.3992 91.0692 102.9595 55.8414 25.3120 20.6699 8 7 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 1 0.00 0.00 0.22 0.00 0.00 -0.28 0.00 0.00 -0.01 0.00 0.00 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