Gaussian 09 GINC-KIMIK2019 CBGUSER 000239545 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:11,12,21,22,23,24,6,7,20,18,19,8,10,16,17,14,15,4,5,13,9,3,2,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,21.3,23.1/rA:56OO1CCCCCC3C3C3CCC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s15;s14;s15;s18s19;s16;s16;s17;s17;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22957.inp" -scrdir="/scratch/" chk=000239545.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239545 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 9 13 9 4 5 6 7 5 8 25 9 26 27 28 29 30 31 32 10 33 11 12 34 35 36 37 38 39 14 15 16 18 17 19 21 22 40 23 24 41 20 42 20 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.398 1.4121 1.2054 1.5287 1.5481 1.5102 1.5079 1.5337 1.4789 1.1055 1.478 1.1031 1.0973 1.0983 1.0974 1.1103 1.0964 1.0975 1.3433 1.0893 1.4976 1.4966 1.0988 1.0989 1.0975 1.0999 1.0963 1.0994 1.4052 1.4059 1.5138 1.4013 1.5152 1.4012 1.5317 1.5331 1.1321 1.534 1.5327 1.124 1.3975 1.0889 1.3975 1.089 1.0888 1.0957 1.0952 1.0959 1.1014 1.0934 1.0955 1.0952 1.0938 1.1006 1.0959 1.0955 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 A98 A99 A100 A101 A102 A103 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 27 27 28 3 3 3 30 30 31 4 4 10 1 1 2 8 8 11 10 10 10 34 34 35 10 10 10 37 37 38 1 1 14 13 13 16 13 13 17 14 14 14 21 21 22 15 15 15 23 23 24 14 14 20 15 15 20 18 18 19 16 16 16 45 45 46 16 16 16 48 48 49 17 17 17 51 51 52 17 17 17 54 54 55 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 6 7 6 7 7 8 25 8 25 25 9 26 9 26 26 27 28 29 28 29 29 30 31 32 31 32 32 10 33 33 2 5 5 11 12 12 34 35 36 35 36 36 37 38 39 38 39 39 14 15 15 16 18 18 17 19 19 21 22 40 22 40 40 23 24 41 24 41 41 20 42 42 20 43 43 19 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 119.1163 119.8546 118.5089 116.462 119.0931 113.2188 122.1279 116.9737 119.4313 116.004 112.4117 122.7079 116.6271 121.82 118.1119 110.0971 111.1065 112.3509 111.1768 106.7741 107.7158 107.4725 112.5967 111.1011 111.476 106.9839 106.7183 107.6828 123.6829 114.9643 121.3361 121.356 110.0891 128.5457 121.4483 123.0086 115.5402 111.0144 111.1772 112.9137 107.2757 107.1319 107.0419 110.5179 112.6975 111.7856 107.3099 106.967 107.2765 118.288 117.9972 123.5526 120.3219 117.2691 122.3889 120.466 117.2412 122.2738 112.3955 109.0875 107.7933 111.6559 107.5143 108.2267 109.0203 112.0464 108.2151 111.5472 108.355 107.5272 120.5881 119.6188 119.7911 120.6046 119.5799 119.8139 120.742 119.6308 119.6256 112.0092 110.977 111.2407 107.1072 107.512 107.7786 110.9031 111.5813 111.7106 107.9018 106.7966 107.7277 111.7667 111.4162 110.9486 107.7246 106.9152 107.857 111.1592 110.8579 112.1135 107.6772 107.6067 107.2151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 25 25 3 3 5 5 25 25 3 3 4 4 26 26 4 4 33 33 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 1 1 14 14 13 13 13 18 18 18 13 13 16 16 13 13 13 19 19 19 13 13 17 17 14 14 14 22 22 22 40 40 40 14 14 14 21 21 21 40 40 40 15 15 15 24 24 24 41 41 41 15 15 15 23 23 23 41 41 41 14 14 42 42 15 15 43 43 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 9 9 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 20 20 2 5 14 15 8 25 8 25 9 26 9 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 26 9 26 10 33 10 33 10 33 1 2 1 2 1 2 11 12 11 12 34 35 36 34 35 36 37 38 39 37 38 39 16 18 16 18 17 19 17 19 21 22 40 21 22 40 20 42 20 42 23 24 41 23 24 41 20 43 20 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 19 44 19 44 18 44 18 44 5.6019 -173.3869 -95.6245 88.8374 3.1612 148.7257 -142.84 2.7245 -138.8771 2.2712 2.4691 143.6174 -94.7647 24.7858 145.2791 -163.5217 -43.9712 76.5221 52.9133 172.4638 -67.0429 -41.6923 78.2902 -161.598 27.6363 147.6189 -92.2694 170.1585 -69.8589 50.2528 135.5698 -6.6122 -4.0963 -146.2783 83.0043 -98.4675 155.0328 -26.439 -63.9616 114.5666 -65.2862 115.8179 6.5404 -172.3555 151.3788 -27.5171 178.5802 -0.7783 0.1424 -179.2161 114.4353 -126.2244 -5.8943 -66.1609 53.1794 173.5095 82.6623 -157.2788 -36.3586 -96.7312 23.3278 144.2479 6.8132 -174.7791 -177.9148 0.4928 -6.7571 174.7933 177.9581 -0.4915 -141.2418 94.3593 -22.9413 40.4343 -83.9645 158.7349 -0.0818 -179.5608 178.2905 -1.1886 -97.1305 138.9019 20.5215 81.2392 -42.7284 -161.1088 0.0792 179.6048 -178.3403 1.1853 -67.8665 172.4782 52.4866 55.1013 -64.554 175.4544 173.6686 54.0133 -65.9783 -54.816 -175.1421 64.1978 -179.6483 60.0256 -60.6345 62.21 -58.1161 -178.7762 -64.2447 175.1753 54.9862 60.0176 -60.5624 179.2485 178.1916 57.6116 -62.5774 -52.9024 -172.6325 67.5867 -175.4457 64.8242 -54.9566 65.8851 -53.8451 -173.6259 -0.3074 -179.8557 179.1708 -0.3775 0.3087 179.857 -179.2158 0.3325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 336 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 19051 LenP2D= 58246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.36D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00111 0.00128 0.00229 0.00320 0.00326 0.00331 0.00342 0.00523 0.00650 0.00721 0.00825 0.01261 0.01437 0.01473 0.01623 0.01819 0.01895 0.01999 0.02051 0.02086 0.02097 0.02113 0.02125 0.02129 0.02267 0.02429 0.02577 0.02984 0.03705 0.03826 0.03944 0.04062 0.04230 0.04850 0.04870 0.05377 0.05420 0.05505 0.05514 0.05529 0.05567 0.05572 0.05579 0.05588 0.05614 0.05710 0.05747 0.05832 0.05888 0.06208 0.06855 0.07079 0.07275 0.07409 0.09061 0.09919 0.11810 0.14913 0.15585 0.15842 0.15886 0.15929 0.15980 0.15989 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16006 0.16007 0.16015 0.16024 0.16028 0.16034 0.16077 0.16078 0.16104 0.16133 0.16235 0.16277 0.16338 0.16608 0.16698 0.17095 0.17749 0.18261 0.18416 0.18569 0.22076 0.22929 0.23506 0.23975 0.24582 0.24665 0.25099 0.25184 0.25573 0.25763 0.25892 0.28691 0.28959 0.28967 0.29172 0.29363 0.30179 0.30596 0.30839 0.31042 0.31101 0.31530 0.31829 0.31986 0.32377 0.32730 0.32835 0.33194 0.33340 0.33577 0.33634 0.33731 0.33780 0.33815 0.33868 0.33896 0.33965 0.33972 0.34000 0.34050 0.34067 0.34095 0.34144 0.34175 0.34186 0.34201 0.34226 0.34241 0.34272 0.34380 0.34418 0.34843 0.34931 0.34945 0.34983 0.35569 0.37224 0.39216 0.40060 0.41543 0.42184 0.43348 0.45348 0.45543 0.45885 0.46162 0.49069 0.60878 0.94542 RFO step: Lambda=-2.65017332D-08. 1 2 3 0.00191366 0.00000136 0.00000000 0.00000073 0.00000010 0.00000010 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 R51 R52 R53 R54 R55 R56 R57 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 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-0.00011 -0.00015 0.00024 0.00028 0.00030 0.00018 0.00022 0.00024 0.00028 0.00031 0.00033 0.00000 0.00000 -0.00008 -0.00008 0.00001 0.00002 -0.00002 -0.00002 2.69161 2.72990 2.36521 2.90408 2.95460 2.89087 2.88606 2.97328 2.80651 2.06882 2.80036 2.06894 2.09090 2.08555 2.08958 2.08092 2.09093 2.09232 2.58378 2.07830 2.87180 2.86982 2.09490 2.09485 2.08588 2.09462 2.09433 2.08250 2.67809 2.68141 2.89376 2.67903 2.89419 2.67711 2.93144 2.93493 2.08808 2.93904 2.92753 2.08967 2.66440 2.07113 2.66605 2.07051 2.07050 2.08957 2.09001 2.08857 2.08577 2.09053 2.09024 2.09043 2.09041 2.08710 2.08830 2.09025 2.08971 2.07096 2.08919 2.05986 2.00853 2.10569 1.97386 2.16658 1.97121 2.09233 1.95283 2.02155 2.21524 1.99181 2.12849 2.02242 1.92905 1.92526 1.97067 1.92243 1.88175 1.88422 1.87671 1.95519 1.91109 1.93416 1.89268 1.88946 1.87921 2.21124 2.02472 2.04722 2.13419 1.96338 2.18520 2.10475 2.17864 1.99978 1.93927 1.93714 1.95355 1.85885 1.88557 1.88576 1.92549 1.93056 1.98237 1.85783 1.88034 1.88218 2.07907 2.04467 2.15782 2.13713 2.04197 2.10395 2.12303 2.04409 2.11523 1.95097 1.92967 1.88788 1.94087 1.87348 1.87780 1.92034 1.96674 1.88116 1.93807 1.87646 1.87743 2.11427 2.08018 2.08873 2.11190 2.08262 2.08866 2.09631 2.09349 2.09338 1.94482 1.92400 1.94365 1.87721 1.88186 1.88996 1.93029 1.92714 1.93668 1.89581 1.88965 1.88288 1.93250 1.92871 1.93835 1.88650 1.88239 1.89375 1.94398 1.92126 1.94998 1.88965 1.88326 1.87316 0.03587 -3.07628 -1.46141 1.73921 0.06758 2.67071 -2.45613 0.14700 -2.44373 0.08340 0.02282 2.54995 -1.42510 0.68159 2.77983 -2.63884 -0.53216 1.56608 1.12699 -3.04951 -0.95127 -0.58052 1.51994 -2.69277 0.66109 2.76154 -1.45117 3.13989 -1.04284 1.02764 2.24493 -0.19205 -0.20838 -2.64537 2.68538 -0.45966 -2.33155 0.80659 0.09610 -3.04895 -0.78288 2.38917 0.48542 -2.62571 2.95533 -0.15580 -3.13703 0.00895 0.00806 -3.12915 2.11115 -2.10706 0.00142 -1.03440 1.03057 3.13906 2.12223 -2.11008 0.00914 -1.01521 1.03566 -3.12831 0.08253 -3.07637 -3.12214 0.00214 -0.10976 3.07528 3.09376 -0.00438 -2.17004 1.94084 -0.11111 0.98947 -1.18284 3.04840 0.00212 -3.13730 3.12675 -0.01267 -1.77276 2.33725 0.26848 1.32362 -0.84956 -2.91833 0.00243 3.14125 -3.09591 0.04291 -1.09767 3.10255 1.00435 1.06837 -1.01459 -3.11280 3.11799 1.03503 -1.06318 -0.99611 -3.09501 1.10131 3.10901 1.01011 -1.07676 1.06202 -1.03688 -3.12375 -1.10658 3.08690 0.98428 1.08304 -1.00667 -3.10929 3.13244 1.04274 -1.05988 -0.97063 -3.06683 1.13696 -3.13405 1.05294 -1.02646 1.10032 -0.99588 -3.07528 -0.00395 3.14125 3.13546 -0.00253 0.00157 3.13956 -3.13723 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.007657 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.686565e-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 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 9 13 9 4 5 6 7 5 8 25 9 26 27 28 29 30 31 32 10 33 11 12 34 35 36 37 38 39 14 15 16 18 17 19 21 22 40 23 24 41 20 42 20 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.4243 1.4446 1.2516 1.5368 1.5635 1.5298 1.5272 1.5733 1.4851 1.0948 1.4819 1.0948 1.1065 1.1036 1.1058 1.1012 1.1065 1.1072 1.3673 1.0998 1.5197 1.5187 1.1086 1.1085 1.1038 1.1084 1.1083 1.102 1.4172 1.4189 1.5313 1.4177 1.5316 1.4167 1.5513 1.5531 1.105 1.5553 1.5492 1.1058 1.41 1.096 1.4108 1.0957 1.0957 1.1058 1.106 1.1052 1.1037 1.1063 1.1061 1.1062 1.1062 1.1045 1.1051 1.1061 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 A100 A101 A102 A103 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 27 27 28 3 3 3 30 30 31 4 4 10 1 1 2 8 8 11 10 10 10 34 34 35 10 10 10 37 37 38 1 1 14 13 13 16 13 13 17 14 14 14 21 21 22 15 15 15 23 23 24 14 14 20 15 15 20 18 18 19 16 16 16 45 45 46 16 16 16 48 48 49 17 17 17 51 51 52 17 17 17 54 54 55 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 6 7 6 7 7 8 25 8 25 25 9 26 9 26 26 27 28 29 28 29 29 30 31 32 31 32 32 10 33 33 2 5 5 11 12 12 34 35 36 35 36 36 37 38 39 38 39 39 14 15 15 16 18 18 17 19 19 21 22 40 22 40 40 23 24 41 24 41 41 20 42 42 20 43 43 19 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 118.6633 119.7045 118.0187 115.0906 120.6448 113.0904 124.1226 112.9448 119.881 111.8979 115.8284 126.9107 114.1188 121.9634 115.8733 110.5328 110.3129 112.913 110.1399 107.8186 107.9578 107.5265 112.0246 109.497 110.8198 108.4418 108.2585 107.6706 126.6969 116.0044 117.2984 122.284 112.4865 125.2057 120.596 124.8236 114.5799 111.1124 110.9896 111.9313 106.5036 108.0341 108.047 110.3202 110.617 113.5795 106.45 107.7312 107.8414 119.1272 117.1468 123.6327 122.4518 116.9957 120.5451 121.6459 117.1195 121.1868 111.7812 110.5634 108.1702 111.2026 107.3398 107.5904 110.0293 112.6778 107.7836 111.0437 107.5168 107.5707 121.1402 119.1846 119.6751 121.0021 119.3258 119.6719 120.1091 119.9471 119.9435 111.4301 110.2362 111.364 107.5559 107.8226 108.2871 110.5971 110.4167 110.9628 108.6223 108.2711 107.8807 110.7272 110.5073 111.0599 108.0872 107.8527 108.5011 111.381 110.082 111.7237 108.2701 107.9017 107.3252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 25 25 3 3 5 5 25 25 3 3 4 4 26 26 4 4 33 33 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 1 1 14 14 13 13 13 18 18 18 13 13 16 16 13 13 13 19 19 19 13 13 17 17 14 14 14 22 22 22 40 40 40 14 14 14 21 21 21 40 40 40 15 15 15 24 24 24 41 41 41 15 15 15 23 23 23 41 41 41 14 14 42 42 15 15 43 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 9 9 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 20 2 5 14 15 8 25 8 25 9 26 9 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 26 9 26 10 33 10 33 10 33 1 2 1 2 1 2 11 12 11 12 34 35 36 34 35 36 37 38 39 37 38 39 16 18 16 18 17 19 17 19 21 22 40 21 22 40 20 42 20 42 23 24 41 23 24 41 20 43 20 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 19 44 19 44 18 44 18 2.0167 -176.2982 -83.6378 99.7448 3.8674 153.0007 -140.7238 8.4095 -139.9992 4.7774 1.3299 146.1065 -81.5543 39.157 159.3724 -151.0975 -30.3862 89.8292 64.6631 -174.6255 -54.4101 -33.2538 87.0927 -154.2782 37.8784 158.2249 -83.146 179.9143 -59.7392 58.8899 128.6591 -10.9917 -11.9202 -151.571 153.9044 -26.2778 -133.5468 46.271 5.565 -174.6172 -44.8974 136.8461 27.7725 -150.4839 169.3055 -8.951 -179.7285 0.5366 0.4557 -179.2791 120.9569 -120.7297 0.0789 -59.2825 59.0309 179.8396 121.554 -120.933 0.4913 -58.1951 59.3179 -179.2578 4.7189 -176.2639 -178.8965 0.1207 -6.2855 176.2013 177.2637 -0.2495 -124.3185 111.218 -6.3526 56.6984 -67.7652 174.6642 0.1225 -179.7574 179.1595 -0.7203 -101.631 133.859 15.3289 75.7816 -48.7283 -167.2585 0.1396 179.9783 -177.3857 2.453 -62.8894 177.7667 57.5481 61.2164 -58.1275 -178.3461 178.6492 59.3053 -60.9133 -57.0772 -177.3349 63.0979 178.1294 57.8717 -61.6956 60.849 -59.4087 -178.976 -63.3908 176.877 56.4084 62.0562 -57.676 -178.1446 179.4829 59.7508 -60.7179 -55.6267 -175.7323 65.1258 -179.5781 60.3162 -58.8256 63.028 -57.0777 -176.2196 -0.2265 179.9805 179.6528 -0.1402 0.0894 179.8825 -179.7487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:11,12,21,22,23,24,6,7,20,18,19,8,10,16,17,14,15,4,5,13,9,3,2,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,21.3,23.1/rA:56OO1CCCCCC3C3C3CCC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s15;s14;s15;s18s19;s16;s16;s17;s17;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3260520 0.1577079 0.1265513 -9.91689 -9.90764 -9.90416 -9.90371 -9.90358 -9.89981 -9.89947 -9.89461 -9.89252 -9.89246 -9.88623 -9.88577 -9.88564 -9.88453 -9.88410 -9.87528 -9.87401 -9.86839 -9.86785 -1.02839 -0.95101 -0.81410 -0.78443 -0.73873 -0.73783 -0.71129 -0.68516 -0.66860 -0.65251 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2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -2.5082 0.4160 -1.4966 2.9502 -133.4873 -139.8660 -152.8520 1.5249 -3.1100 3.2415 8.5811 2.2024 -10.7836 1.5249 -3.1100 3.2415 24.7031 -10.6005 -17.5483 14.7330 -2.4911 -25.3743 -12.0108 -0.7995 4.2871 5.2360 -7302.3178 -3409.6579 -1623.1467 -478.0655 15.5503 -501.7671 -421.2860 14.2373 -421.3637 -1790.8902 -1547.9091 -845.8847 -112.5657 -2.7430 -181.4995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:11,12,21,22,23,24,6,7,20,18,19,8,10,16,17,14,15,4,5,13,9,3,2,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,21.3,23.1/rA:56OO1CCCCCC3C3C3CCC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s15;s14;s15;s18s19;s16;s16;s17;s17;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3091312 0.1670786 0.1231282 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= 294 294 294 294 294 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 19065 LenP2D= 57968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.59D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 295 295 295 295 295 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1005.95613326797 -1006.06372033810 -0.107587070133 -1006.38884372412 -0.325123386012 -1004.70492721756 1.683916506557 -1006.38533206387 -1.680404846313 -1006.57567875403 -0.190346690157 -1006.57673467579 -0.001055921759 -1006.57741306244 -0.000678386652 -1006.57749845669 -0.000085394248 -1006.57750568276 -0.000007226073 -1006.57749259616 0.000013086604 -1006.57750224462 -0.000009648464 -1006.57750078195 0.000001462666 -1006.57750251656 -0.000001734601 -1006.57750258075 -0.000000064196 -1006.57750258226 -0.000000001512 -1006.57750258247 -0.000000000204 -1006.57750258254 -0.000000000070 -1006.57750258 18 1.002498219384e+03 -6.702277761741e+03 2.512488748416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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. -9.86797214e-01 1.63654059e-01 -5.88820562e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007405117 0.004337629 -0.014800061 0.038230065 -0.012963114 0.057334204 -0.001115322 0.006072500 0.000602316 0.004768236 0.000822139 -0.009194551 0.003406329 -0.011569901 0.006542946 -0.005019131 -0.006215494 0.003590251 0.010403714 0.006518631 -0.004672813 0.010127305 -0.003744432 0.010965805 -0.039243294 0.006496757 -0.041232559 -0.011347177 -0.007002148 -0.004440691 -0.002365432 -0.008572934 -0.001108599 0.000843732 0.011617761 -0.000157548 0.007634805 0.003223752 -0.002708245 -0.005625285 0.000556476 -0.000826176 -0.006907864 -0.001513231 -0.000877126 -0.012656481 -0.000665726 -0.005742537 -0.011058567 0.001119250 -0.003681185 0.003633958 0.006143725 0.001776391 0.004708035 -0.005213432 -0.001493307 0.010352044 0.001381341 -0.001975981 -0.000676893 0.002327381 -0.002343215 -0.002519326 -0.005935952 0.008381716 -0.002331642 -0.001168217 0.009504551 -0.001517437 -0.001033518 -0.003416230 0.000660682 0.003408923 0.008376891 -0.003147869 0.004376396 -0.002281435 -0.003808811 0.004212743 -0.002723149 -0.000571871 -0.003855329 -0.000544591 0.001795329 0.002888378 0.004832594 -0.011038436 -0.003187421 0.000666689 -0.005502177 0.002562877 -0.003250855 -0.000432530 0.002511376 0.005945140 -0.002897526 -0.008367658 0.000109067 -0.006300066 0.001804487 0.000710662 -0.002163318 0.000122104 -0.005944075 0.002751882 -0.003296346 0.002550528 0.002134840 0.001656623 -0.005427173 -0.005246139 -0.001657829 -0.001498201 0.002034012 0.002802436 0.001312067 0.021121388 0.005903322 0.002974801 0.010353145 -0.001183743 0.000557458 0.001768681 0.003850185 -0.000061736 0.002412078 -0.002834180 -0.001990853 0.004690836 0.000814879 -0.001261804 0.005992751 0.002194736 0.001990586 -0.004560061 0.004205035 0.003193724 -0.000729357 -0.000229203 -0.006212261 -0.000368903 -0.001140676 0.000945749 -0.005400047 0.006414348 0.002944332 0.006946388 0.002609925 -0.000539992 0.007329460 -0.000547632 -0.001687642 -0.003805108 -0.007512494 -0.001240033 -0.000546100 0.000555796 0.001826173 -0.001215580 0.003553408 -0.004937483 -0.003288265 -0.005951404 0.000092613 0.006711440 -0.001703309 0.000544851 0.057334204 0.008647414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1006.60069450356 -1006.60069199132 0.000002512238 -1006.60087030479 -0.000178313466 -1006.60087707802 -0.000006773237 -1006.60087462344 0.000002454588 -1006.60087890327 -0.000004279835 -1006.60087905461 -0.000000151335 -1006.60087905592 -0.000000001319 -1006.60087905610 -0.000000000170 -1006.60087905617 -0.000000000074 -1006.60087905620 -0.000000000027 -1006.60087906 11 1.001259330671e+03 -6.643681174501e+03 2.483940095659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802551 -18.754401 -10.026771 -9.955682 -9.934697 -9.921578 -9.918024 -9.911984 -9.910404 -9.910267 -9.903949 -9.902824 -9.900255 -9.898096 -9.897987 -9.896665 -9.893940 -9.891630 -9.889888 -9.886498 -9.881174 -9.879706 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156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13233 0.85933 0.93827 0.92990 1.05791 1.24925 1.12753 0.28731 0.45122 0.30788 1.13253 0.85912 0.97554 0.86219 1.21709 1.03739 1.12158 0.33207 0.36503 0.31503 1.17435 0.81409 0.73741 0.43221 0.85510 0.83887 0.87903 0.02284 -0.07709 -0.00117 1.17426 0.81405 0.73375 0.58478 0.89138 0.89187 0.86198 0.11556 0.07048 0.12179 1.17422 0.81410 0.72822 0.58746 0.84309 0.91861 0.90229 0.10073 0.15345 0.13915 1.17424 0.81429 0.72628 0.71055 0.88596 0.92615 0.90144 0.16715 0.22628 0.20561 1.17422 0.81427 0.72379 0.72202 0.93090 0.87077 0.91786 0.21781 0.15688 0.22295 1.17440 0.81400 0.75214 0.49656 0.84875 0.85144 0.90556 0.18255 0.12975 0.11177 1.17467 0.81383 0.80623 0.26720 0.91969 0.73391 0.77501 0.07765 0.16006 0.09279 1.17447 0.81405 0.75504 0.38583 0.82736 0.83690 0.87690 -0.00574 0.05161 -0.08325 1.17423 0.81430 0.72510 0.72894 0.89316 0.90064 0.92689 0.18208 0.19631 0.24997 1.17421 0.81428 0.72333 0.73377 0.91229 0.92530 0.88871 0.20337 0.23632 0.18196 1.17442 0.81368 0.76097 0.42788 0.71956 0.93130 0.88158 0.05547 0.12318 0.16260 1.17440 0.81382 0.75496 0.41790 0.90961 0.86483 0.80948 -0.21596 -0.09082 0.08833 1.17440 0.81382 0.75477 0.42400 0.91068 0.86298 0.80954 -0.18248 -0.10830 0.08446 1.17430 0.81403 0.71926 0.62705 0.92084 0.85086 0.85425 0.19982 0.02645 0.03576 1.17430 0.81405 0.71904 0.62636 0.91468 0.85337 0.85658 0.19592 0.05250 0.01844 1.17436 0.81400 0.74916 0.56615 0.91117 0.88917 0.82131 0.09380 0.19084 0.21512 1.17436 0.81401 0.74913 0.56432 0.90754 0.88667 0.82763 0.06582 0.20034 0.22413 1.17439 0.81409 0.75163 0.54343 0.93067 0.87082 0.81024 0.15698 0.05866 0.16903 1.17427 0.81429 0.72486 0.70287 0.91733 0.86669 0.91455 0.22293 0.15346 0.22282 1.17426 0.81431 0.72531 0.70050 0.90838 0.93402 0.85844 0.20274 0.24845 0.13842 1.17427 0.81430 0.72590 0.69761 0.91652 0.86984 0.91150 0.21369 0.16210 0.21118 1.17427 0.81430 0.72476 0.70231 0.91705 0.91789 0.86498 0.21730 0.23874 0.14086 0.51469 0.23078 0.51105 0.23863 0.50824 0.27017 0.51339 0.27095 0.50944 0.26723 0.50838 0.23148 0.50908 0.27586 0.50913 0.28502 0.51676 0.28459 0.50740 0.27504 0.50733 0.27405 0.51178 0.25971 0.50679 0.27302 0.50704 0.27087 0.51377 0.25587 0.52021 0.24340 0.51692 0.25394 0.51672 0.24925 0.51673 0.25070 0.51663 0.26213 0.51200 0.27897 0.51109 0.27645 0.51073 0.26506 0.50855 0.22896 0.51142 0.28259 0.51167 0.28234 0.51089 0.27850 0.51134 0.28071 0.51004 0.23982 0.51062 0.26447 0.51084 0.27750 0.51218 0.28194 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 52 53 54 55 56 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.340946 -0.217566 0.324365 -0.259908 -0.361300 -0.737941 -0.751464 -0.266912 0.178949 0.366836 -0.791616 -0.793541 -0.050645 0.473461 0.456141 -0.222609 -0.225232 -0.425080 -0.413948 -0.279941 -0.714061 -0.704845 -0.696907 -0.712441 0.254526 0.250322 0.221590 0.215657 0.223325 0.260140 0.215061 0.205853 0.198646 0.217564 0.218622 0.228518 0.220192 0.222083 0.230358 0.236390 0.229147 0.234037 0.232568 0.221243 0.209028 0.212463 0.224215 0.262494 0.205985 0.205986 0.210609 0.207945 0.250135 0.224912 0.211653 0.205881 0.00000 -8.76676777e-01 1.47171550e-01 -6.84689657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2283 0.3741 -1.7403 2.8520 -134.0881 -140.5922 -150.5008 3.5876 -4.7972 8.2943 7.6389 1.1348 -8.7738 3.5876 -4.7972 8.2943 63.0015 -28.1877 -29.7771 10.0707 -13.8161 -8.9070 -5.8585 -9.8852 -5.6010 3.9392 -6777.1451 -3654.5482 -2106.8084 -720.6063 -16.8546 -807.0197 -725.2568 58.2815 -766.4577 -1709.1507 -1484.3625 -933.1862 -202.0980 45.8611 -271.4420 0 -1006.6008791 5.942E-9 1.015E-5 5.6793719,0.8437122,-6.523084,2.6672968,-3.5666081,6.1665854 C01 [X(C22H32O2)] -0.8766768 0.1471715 -0.6846897 @ 0.000004818 0.000040058 -0.000009857 0.000000641 -0.000005840 -0.000005217 0.000002797 0.000024110 -0.000040140 -0.000028820 -0.000008052 -0.000002527 0.000015574 0.000018724 0.000051910 0.000022594 -0.000009766 0.000009555 -0.000003702 -0.000004532 0.000001574 -0.000031620 0.000011272 0.000004990 -0.000022989 -0.000033464 -0.000001105 0.000023183 -0.000014236 -0.000008628 -0.000004930 -0.000001563 0.000000094 0.000003447 0.000012458 0.000011525 0.000012994 -0.000020779 0.000004095 -0.000008217 0.000002826 -0.000006374 0.000012885 -0.000018745 -0.000005098 0.000001474 0.000004478 -0.000004265 0.000014371 0.000023421 -0.000015772 0.000010140 0.000001666 -0.000007128 -0.000007856 0.000006971 0.000000994 -0.000004534 0.000008222 0.000008977 -0.000000449 -0.000000427 0.000004214 0.000004837 0.000005255 0.000000218 -0.000004646 -0.000010608 0.000013949 0.000000782 -0.000006471 0.000009636 0.000009244 -0.000003373 -0.000002542 0.000009461 0.000001077 0.000005819 0.000000196 0.000003701 0.000001436 -0.000001818 -0.000003517 -0.000002679 -0.000005849 -0.000006515 0.000003858 -0.000007545 0.000002357 0.000005194 -0.000001255 0.000001462 0.000003004 0.000000578 -0.000003083 -0.000002105 0.000008642 -0.000009011 -0.000006417 0.000001993 0.000001927 0.000003054 -0.000000980 0.000002014 0.000000186 0.000002748 0.000001518 0.000001641 -0.000003165 0.000000364 -0.000004176 -0.000003344 -0.000001415 -0.000000671 -0.000007888 -0.000008241 0.000002110 0.000001449 -0.000003359 0.000001308 -0.000004700 0.000001175 0.000001118 -0.000000249 -0.000002800 -0.000001007 -0.000001650 0.000002376 -0.000000751 -0.000001297 -0.000001697 -0.000004045 -0.000001339 -0.000001275 -0.000000697 0.000001223 -0.000001065 -0.000003225 0.000000196 -0.000000389 0.000001596 0.000002549 -0.000001040 -0.000000570 0.000001865 -0.000003171 -0.000000927 -0.000002992 -0.000002800 0.000000976 -0.000000285 0.000003082 -0.000002839 -0.000000042 0.000001142 -0.000003376 0.000002378 0.000002023 -0.000004165 -0.000002032 -0.000000093 -0.000001955 -0.000000810 0.000003175 -0.000001736 -0.000008055 0.000000474 -0.000003036 296.2341999999998 AuxInfo=1/0/N:11,12,21,22,23,24,6,7,20,18,19,8,10,16,17,14,15,4,5,13,9,3,2,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,21.3,23.1/rA:56OO1CCCCCC3C3C3CCC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s15;s14;s15;s18s19;s16;s16;s17;s17;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000239545 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:11,12,21,22,23,24,6,7,20,18,19,8,10,16,17,14,15,4,5,13,9,3,2,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,21.3,23.1/rA:56OO1CCCCCC3C3C3CCC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s15;s14;s15;s18s19;s16;s16;s17;s17;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24502.inp" -scrdir="/scratch/" chk=000239545-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239545 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000052 0.083264 0.023160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.244313e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.8808870094 304 704 304 90 90 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 56 56 56 1.00e+00 60 F C22H32O2 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 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:11,12,21,22,23,24,6,7,20,18,19,8,10,16,17,14,15,4,5,13,9,3,2,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,21.3,23.1/rA:56OO1CCCCCC3C3C3CCC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s15;s14;s15;s18s19;s16;s16;s17;s17;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3091312 0.1670786 0.1231282 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= 21736 NPrTT= 108480 LenC2= 19065 LenP2D= 57968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.59D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 295 295 295 295 295 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1006.00157417047 -1006.04504814146 -0.043473970995 -1006.34403960223 -0.298991460767 -1005.16361121412 1.180428388109 -1006.49737294461 -1.333761730489 -1006.59506690696 -0.097693962352 -1006.59988660509 -0.004819698127 -1006.60034214926 -0.000455544166 -1006.60044629471 -0.000104145459 -1006.60045534049 -0.000009045777 -1006.60085381935 -0.000398478854 -1006.60086235456 -0.000008535214 -1006.60085933093 0.000003023627 -1006.60086290235 -0.000003571416 -1006.60086302482 -0.000000122475 -1006.60086303169 -0.000000006870 -1006.60086303197 -0.000000000275 -1006.60086303199 -0.000000000019 -1006.60086303199 -0.000000000001 -1006.60086303 19 1.001259539830e+03 -6.643681516147e+03 2.483940226276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523228 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= 770000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 4.15D+02 8.37D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 9.74D+01 2.47D+00. 168 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.95D-01 3.37D-02. 168 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 4.13D-05 3.37D-04. 78 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 7.73D-09 7.16D-06. 3 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 7.47D-13 4.72D-08. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 7.93D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 755 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.614 17.710 273.009 -1.085 -4.580 178.976 478.361 33.762 466.659 -21.718 -16.972 327.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11280S Sun Feb 4 20:11:33 2018 -18.80256 -18.75440 -10.02678 -9.95567 -9.93470 -9.92157 -9.91802 -9.91199 -9.91039 -9.91027 -9.90394 -9.90283 -9.90025 -9.89809 -9.89798 -9.89667 -9.89394 -9.89162 -9.88988 -9.88650 -9.88117 -9.87970 -9.87587 -9.87224 -1.00205 -0.92921 -0.80692 -0.77905 -0.73314 -0.73222 -0.70684 -0.67964 -0.66503 -0.65046 -0.63589 -0.62613 -0.62410 -0.60865 -0.60625 -0.59320 -0.56627 -0.55201 -0.52638 -0.50745 -0.49559 -0.48056 -0.47331 -0.44014 -0.43867 -0.43093 -0.42381 -0.40753 -0.40023 -0.39317 -0.38952 -0.38533 -0.38407 -0.38178 -0.37836 -0.37211 -0.36765 -0.35862 -0.35705 -0.35392 -0.34708 -0.34179 -0.34033 -0.33824 -0.33553 -0.33261 -0.32949 -0.32759 -0.32612 -0.32136 -0.30972 -0.30558 -0.29960 -0.29309 -0.28936 -0.28720 -0.28424 -0.28391 -0.27450 -0.27338 -0.25457 -0.24883 -0.22721 -0.20966 -0.20887 -0.19296 -0.05292 -0.03245 -0.02893 -0.00823 0.05310 0.06391 0.07834 0.08619 0.08859 0.09151 0.09200 0.09795 0.10239 0.11010 0.11311 0.11578 0.11850 0.11987 0.12514 0.13248 0.13378 0.13662 0.13986 0.14345 0.14497 0.14858 0.15123 0.15643 0.16226 0.16718 0.17195 0.17407 0.17845 0.18030 0.18209 0.18477 0.18757 0.18853 0.19203 0.19691 0.19896 0.20019 0.20116 0.20467 0.20650 0.20907 0.21284 0.21716 0.21960 0.22667 0.23041 0.23526 0.23923 0.24467 0.24979 0.25445 0.25656 0.26534 0.27118 0.27414 0.27878 0.28348 0.28844 0.29193 0.29432 0.29577 0.30318 0.30986 0.31720 0.32618 0.33145 0.33223 0.33404 0.34312 0.35108 0.35587 0.35935 0.36711 0.37235 0.37373 0.37738 0.38572 0.38892 0.39181 0.39526 0.40246 0.40538 0.41418 0.41984 0.42364 0.42570 0.42851 0.43613 0.44002 0.44926 0.45021 0.45778 0.46254 0.46418 0.47224 0.48056 0.49122 0.49649 0.50403 0.50515 0.50691 0.51542 0.52495 0.53193 0.53645 0.54780 0.55178 0.56412 0.58706 0.60764 0.61577 0.61844 0.63433 0.64239 0.64925 0.65474 0.66140 0.67164 0.68664 0.70360 0.75381 0.75836 0.78868 0.79750 0.80940 0.83104 0.84532 0.86131 0.86912 0.87950 0.89754 0.90867 0.91628 0.93092 0.93842 0.95328 0.95995 0.97535 0.97653 0.98536 0.99027 0.99369 1.01742 1.02934 1.04089 1.05596 1.05665 1.06881 1.07166 1.08388 1.09386 1.09708 1.11026 1.11441 1.11580 1.13104 1.13244 1.13939 1.14648 1.15112 1.16271 1.16874 1.17430 1.18111 1.19674 1.19926 1.21073 1.22218 1.23180 1.25472 1.26992 1.27490 1.28818 1.30069 1.30638 1.32496 1.33177 1.37232 1.39688 1.43073 1.45124 1.47058 1.50745 1.77819 1.82997 22.33913 22.35350 22.44231 22.52854 22.56205 22.57432 22.59362 22.60288 22.62974 22.63899 22.64292 22.64394 22.64853 22.65730 22.66906 22.67546 22.69544 22.70097 22.71999 22.73104 22.77043 22.81405 41.56381 41.59629 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 52 53 54 55 56 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.340871 -0.217513 0.324497 -0.259921 -0.361419 -0.737895 -0.751542 -0.266930 0.178916 0.366917 -0.791675 -0.793504 -0.050695 0.473412 0.455994 -0.222655 -0.225103 -0.425218 -0.413917 -0.279895 -0.713971 -0.704796 -0.696947 -0.712356 0.254444 0.250438 0.221580 0.215652 0.223292 0.260143 0.215054 0.205838 0.198662 0.217565 0.218620 0.228516 0.220178 0.222056 0.230350 0.236431 0.229160 0.234118 0.232579 0.221223 0.209018 0.212436 0.224199 0.262501 0.205979 0.205970 0.210622 0.207954 0.250146 0.224877 0.211627 0.205863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.340871 -0.217513 0.324497 -0.005477 -0.110980 -0.077371 -0.070506 -0.068268 0.178916 0.366917 -0.126974 -0.120921 -0.050695 0.473412 0.455994 0.013776 0.004057 -0.191101 -0.181338 -0.058672 -0.068319 -0.030347 -0.028226 -0.069989 0.00000 8.02572204e-01 -4.03295091e-02 -7.83197162e-01 3.01614492e+02 1.77100008e+01 2.73008976e+02 -1.08515197e+00 -4.58008556e+00 1.78975671e+02 -8.1355 -4.7784 -0.0008 -0.0008 -0.0006 6.5663 13.7868 20.5609 29.6962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7370 20.1025 29.6605 30.3076 37.9580 46.0179 57.8547 70.0140 85.3833 114.8704 123.3306 126.1431 127.3530 134.7162 167.6229 170.5968 184.9394 207.4351 213.5400 218.0726 227.0401 229.7921 237.7583 246.9069 260.6332 261.9279 272.7053 293.3590 309.8023 312.1637 322.8894 362.3375 400.3382 407.4975 409.5599 428.0297 435.5020 448.9362 501.2058 505.6753 508.5088 526.4002 532.8505 581.6104 605.5706 628.5660 643.0053 704.4087 717.3656 742.9476 786.6108 802.8921 812.1980 818.4787 823.6609 858.8189 868.8522 886.4102 909.8454 911.3868 919.6360 923.7224 941.2278 949.2818 956.8102 958.2849 959.7702 977.5220 978.3156 991.3073 1001.8635 1037.1162 1042.0461 1046.4717 1061.1234 1071.8472 1079.6409 1081.8529 1115.0034 1116.8287 1121.6830 1136.3538 1152.8167 1158.5588 1170.7889 1177.6548 1189.1062 1211.7784 1239.1382 1260.5472 1262.3429 1283.0952 1306.1241 1312.4603 1320.7901 1324.8458 1330.9373 1356.2661 1377.8004 1378.1850 1386.8513 1389.1543 1390.8726 1396.4588 1396.9338 1400.1560 1401.4209 1411.2034 1442.6236 1454.4702 1457.9181 1464.1247 1466.5006 1467.3108 1467.7586 1468.9726 1469.4619 1470.9170 1471.0464 1475.6162 1480.0073 1482.4004 1484.8710 1489.1359 1490.0056 1490.4203 1593.0977 1605.9389 1632.9726 1684.3576 2956.5445 2963.7723 2972.4161 2973.8008 2974.4790 2975.8807 2976.6665 2978.5023 3011.8790 3022.9852 3027.3692 3031.3088 3054.9224 3064.4861 3065.1059 3066.5196 3072.7583 3073.6640 3076.9413 3077.4949 3077.9048 3080.5701 3083.3417 3089.1574 3091.7453 3093.4097 3107.8511 3122.4387 3132.9599 3135.7421 3144.8382 3156.0093 3.7451 3.3075 3.2638 2.8275 2.9263 3.5179 4.8732 3.6938 4.2317 3.0252 2.5466 1.2061 3.0213 2.0327 2.0449 1.4506 1.2641 1.7268 1.1526 1.8222 1.6929 1.4442 1.2255 1.4194 2.0653 1.8275 2.6479 3.0262 3.1362 3.1400 2.9527 2.5812 2.8673 2.7375 4.5285 2.5301 3.0702 2.7571 3.5903 3.8926 3.2867 4.3020 3.8738 2.9144 3.8592 4.1696 3.2777 4.0283 4.7130 4.6962 2.2099 3.5583 2.7853 4.0213 3.4312 1.6988 3.4238 2.6731 2.4732 1.6776 1.2079 1.2237 2.1374 1.3909 1.4451 1.4620 1.3496 1.4365 1.3384 1.2600 1.4104 1.5071 1.7983 1.6682 1.4687 1.4214 2.4111 1.8720 2.6476 2.6337 1.8439 2.0021 2.5882 2.3420 1.7061 2.2714 1.2444 2.8452 2.2950 2.2547 2.0971 1.4875 1.4746 1.3943 1.6683 1.6619 1.5349 1.7840 1.1909 1.1939 2.6488 1.2610 1.2737 1.2526 1.2471 1.2208 1.4922 1.7332 2.5154 1.0546 2.0323 1.0505 1.0551 1.0710 1.0726 1.0587 1.0631 1.0506 1.0486 1.0862 1.0512 1.0515 1.1184 1.0794 1.0731 1.0811 5.7796 7.7778 10.6641 6.3470 1.0374 1.0387 1.0349 1.0350 1.0378 1.0353 1.0353 1.0366 1.0837 1.0838 1.0969 1.0963 1.0985 1.0999 1.0998 1.0989 1.0990 1.0990 1.1002 1.0982 1.0993 1.0982 1.0998 1.1002 1.0944 1.0907 1.0972 1.0849 1.0885 1.0909 1.0871 1.0990 0.0004 0.0008 0.0017 0.0015 0.0025 0.0044 0.0096 0.0107 0.0182 0.0235 0.0228 0.0113 0.0289 0.0217 0.0339 0.0249 0.0255 0.0438 0.0310 0.0511 0.0514 0.0449 0.0408 0.0510 0.0827 0.0739 0.1160 0.1534 0.1773 0.1803 0.1814 0.1997 0.2708 0.2678 0.4475 0.2731 0.3431 0.3274 0.5314 0.5865 0.5007 0.7023 0.6480 0.5809 0.8338 0.9706 0.7985 1.1777 1.4290 1.5273 0.8056 1.3515 1.0825 1.5872 1.3715 0.7382 1.5228 1.2375 1.2062 0.8210 0.6019 0.6152 1.1157 0.7385 0.7795 0.7910 0.7324 0.8088 0.7547 0.7295 0.8341 0.9551 1.1505 1.0763 0.9743 0.9622 1.6559 1.2909 1.9393 1.9355 1.3669 1.5232 2.0266 1.8522 1.3779 1.8560 1.0367 2.4615 2.0762 2.1109 1.9689 1.4428 1.4822 1.4151 1.7147 1.7187 1.6019 1.9335 1.3320 1.3360 3.0017 1.4337 1.4518 1.4392 1.4338 1.4101 1.7267 2.0337 3.0844 1.3145 2.5451 1.3268 1.3370 1.3585 1.3614 1.3461 1.3525 1.3393 1.3369 1.3935 1.3567 1.3614 1.4528 1.4102 1.4037 1.4150 8.6423 11.8186 16.7545 10.6093 5.3427 5.3759 5.3873 5.3928 5.4098 5.4022 5.4047 5.4184 5.7921 5.8353 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