Gaussian 09 GINC-KIMIK2072 CBGUSER 000214946 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1919999999999 0 1 AuxInfo=1/0/N:18,19,11,9,10,14,16,6,8,15,17,5,2,3,7,12,13,4,1/E:(4,5)/CRV:6.3,7.3,10.3,11.3,16.3,17.3/rA:45OCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s3;s2s7;s4;s4;s5;s7;s1s12;s12;s14;s13;s15s16;s15;s17;s2;s3;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s16;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22725.inp" -scrdir="/scratch/" chk=000214946.chk nprocshared=4 mem=3GB #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 000214946 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 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 13 39 4 6 8 20 5 6 7 21 5 9 10 11 22 23 24 8 12 25 26 27 28 29 30 31 32 33 34 35 36 13 14 16 15 37 17 18 17 38 19 40 41 42 43 44 45 1.379 1.0011 1.576 1.5541 1.5528 1.0951 1.5645 1.5518 1.5669 1.095 1.5831 1.5337 1.5352 1.5239 1.1131 1.0959 1.1007 1.5599 1.5026 1.1225 1.0985 1.1013 1.0954 1.0951 1.0954 1.0949 1.0952 1.0952 1.0957 1.0957 1.0964 1.4093 1.4001 1.401 1.3997 1.096 1.415 1.4958 1.3979 1.0876 1.4946 1.099 1.0971 1.099 1.0979 1.0995 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 6 6 8 5 5 5 6 6 7 2 2 2 5 5 9 3 3 3 4 4 11 2 2 2 3 3 23 3 3 3 8 8 12 2 2 2 7 7 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 7 7 13 1 1 12 12 12 15 14 14 17 13 13 17 15 15 16 15 15 15 40 40 41 17 17 17 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 39 6 8 20 8 20 20 6 7 21 7 21 21 5 9 10 9 10 10 4 11 22 11 22 22 3 23 24 23 24 24 8 12 25 12 25 25 7 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 14 14 12 16 16 15 37 37 17 18 18 17 38 38 16 19 19 40 41 42 41 42 42 43 44 45 44 45 45 110.9173 101.2721 110.7952 113.3006 101.0299 115.9456 113.2941 102.1995 106.9566 114.3839 102.4079 115.8188 113.6982 102.1257 112.8366 109.0385 110.8106 113.8973 108.1376 103.0954 111.569 109.6992 115.8515 108.9955 107.5103 93.8976 114.2683 113.7146 113.8396 113.5815 107.3523 102.631 113.6089 109.078 113.967 109.0433 108.3103 103.6001 112.7507 110.7653 111.8785 111.6609 106.3137 111.1111 112.2936 111.2155 107.3751 107.4057 107.1937 111.4981 111.1568 111.9075 107.2792 107.4337 107.3236 111.3459 112.2381 110.9258 107.5323 107.4119 107.1466 120.4209 122.645 116.934 122.7359 114.7497 122.5145 122.032 118.3141 119.6532 119.6549 119.6308 120.7143 119.3006 119.055 121.6444 119.5639 120.9162 119.5199 111.211 112.5725 111.2154 107.047 107.468 107.0545 112.6482 111.1882 111.1945 107.0986 107.0977 107.3362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 39 39 6 6 6 8 8 8 20 20 20 4 4 4 8 8 8 20 20 20 4 4 4 6 6 6 20 20 20 6 6 6 7 7 7 21 21 21 5 5 5 7 7 7 21 21 21 5 5 5 6 6 6 21 21 21 2 2 2 9 9 9 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 9 9 9 3 3 3 4 4 4 22 22 22 3 3 3 12 12 12 25 25 25 3 3 8 8 25 25 7 7 14 14 7 7 13 13 1 1 12 12 12 12 37 37 14 14 18 18 14 14 14 17 17 17 13 13 38 38 15 15 15 16 16 16 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 12 16 5 9 10 5 9 10 5 9 10 3 23 24 3 23 24 3 23 24 7 26 27 7 26 27 7 26 27 4 11 22 4 11 22 4 11 22 2 23 24 2 23 24 2 23 24 8 12 25 8 12 25 8 12 25 3 11 22 3 11 22 3 11 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 26 27 2 26 27 2 26 27 13 14 13 14 13 14 1 16 1 16 15 37 15 37 17 38 17 38 17 18 17 18 16 19 16 19 40 41 42 40 41 42 15 19 15 19 43 44 45 43 44 45 0.4027 -179.5951 37.7392 156.7366 -83.0886 -68.7821 50.2153 170.3901 162.5996 -78.403 41.7718 -57.3602 61.0058 -175.2576 56.6987 175.0647 -61.1987 179.5795 -62.0546 61.6821 68.4241 -52.7196 -171.7164 -38.2573 -159.4011 81.6022 -162.954 75.9022 -43.0946 -33.7509 91.2331 -149.7429 73.4513 -161.5647 -42.5407 -159.7115 -34.7275 84.2965 55.9271 -62.7906 173.9344 -54.7491 -173.4669 63.2581 -179.0551 62.2271 -61.0479 -74.4817 161.9963 41.0691 32.573 -90.949 148.1238 158.2757 34.7537 -86.1735 -2.4481 -124.5969 114.0451 -122.8675 114.9837 -6.3743 114.9473 -7.2016 -128.5595 179.8817 -59.8355 60.2881 -66.2971 53.9857 174.1093 59.1912 179.4739 -60.4025 176.7075 -63.6397 56.3454 63.3825 -176.9647 -56.9796 -60.2631 59.3897 179.3748 -176.0585 -55.4473 64.377 -58.5254 62.0858 -178.0899 63.624 -175.7648 -55.9405 3.4955 125.2249 -115.7509 126.7781 -111.4925 7.5316 -112.0805 9.649 128.6731 -122.0348 58.1116 120.8706 -58.9829 -0.6777 179.4688 0.2939 -179.7085 -179.8445 0.1532 179.756 -0.5445 -0.1023 179.5971 179.9214 -0.0681 -0.0764 179.9341 -0.0225 179.9798 -179.718 0.2843 0.1034 -179.9254 -179.8989 0.0723 -120.1427 -0.0185 120.1185 59.8596 179.9839 -59.8791 -0.0551 179.9733 179.9342 -0.0374 179.9354 -59.8378 59.7054 -0.0934 120.1334 -120.3234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12533 LenP2D= 40338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.01D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00059664 0.00000015 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.67009 1.87005 2.98434 2.93968 2.93941 2.08717 2.95951 2.93483 2.98899 2.08478 3.03073 2.92777 2.93348 2.91662 2.09929 2.08476 2.08587 2.97793 2.88768 2.10415 2.08363 2.08621 2.09157 2.08787 2.09230 2.08847 2.09160 2.08669 2.08902 2.08841 2.09086 2.69292 2.67989 2.66626 2.67238 2.07147 2.69910 2.87074 2.66649 2.06903 2.86925 2.09323 2.08561 2.09317 2.08446 2.09246 2.09258 1.92774 1.77910 1.95229 1.95936 1.75268 2.02874 1.97431 1.78019 1.89676 1.98227 1.77915 2.02701 1.97756 1.77156 1.98622 1.90324 1.93736 1.99201 1.87508 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1.09842 -1.03005 1.08191 -3.11321 1.08633 -3.08490 -0.99683 0.06464 2.20645 -1.99182 2.23505 -1.90633 0.17858 -1.91696 0.22484 2.30975 -1.55166 1.55644 2.66940 -0.50568 0.54725 -2.62784 -0.01821 3.12239 -3.12870 0.01190 -3.11281 0.03333 -0.00355 -3.14060 3.12921 -0.01015 -0.01146 3.13237 -0.00537 3.14041 3.13173 -0.00568 0.00612 -3.13397 -3.13968 0.00341 -2.09744 0.00215 2.10194 1.04843 -3.13517 -1.03538 0.00203 -3.14105 3.14133 -0.00175 -3.14046 -1.03779 1.04120 0.00265 2.10532 -2.09887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001839 0.000241 0.002485 0.000597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.700224e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 13 39 4 6 8 20 5 6 7 21 5 9 10 11 22 23 24 8 12 25 26 27 28 29 30 31 32 33 34 35 36 13 14 16 15 37 17 18 17 38 19 40 41 42 43 44 45 1.4129 0.9896 1.5792 1.5556 1.5555 1.1045 1.5661 1.553 1.5817 1.1032 1.6038 1.5493 1.5523 1.5434 1.1109 1.1032 1.1038 1.5759 1.5281 1.1135 1.1026 1.104 1.1068 1.1049 1.1072 1.1052 1.1068 1.1042 1.1055 1.1051 1.1064 1.425 1.4181 1.4109 1.4142 1.0962 1.4283 1.5191 1.411 1.0949 1.5183 1.1077 1.1037 1.1077 1.103 1.1073 1.1073 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 4 4 4 6 6 8 5 5 5 6 6 7 2 2 2 5 5 9 3 3 3 4 4 11 2 2 2 3 3 23 3 3 3 8 8 12 2 2 2 7 7 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 7 7 13 1 1 12 12 12 15 14 14 17 13 13 17 15 15 16 15 15 15 40 40 41 17 17 17 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 39 6 8 20 8 20 20 6 7 21 7 21 21 5 9 10 9 10 10 4 11 22 11 22 22 3 23 24 23 24 24 8 12 25 12 25 25 7 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 14 14 12 16 16 15 37 37 17 18 18 17 38 38 16 19 19 40 41 42 41 42 42 43 44 45 44 45 45 110.4513 101.9348 111.8581 112.2631 100.4212 116.238 113.1198 101.9971 108.6762 113.5754 101.9377 116.1391 113.3061 101.5028 113.802 109.0476 111.0023 114.1335 107.4345 103.108 112.3319 109.3136 116.6168 108.1444 107.1273 94.0343 114.1608 113.3646 113.2264 113.2953 108.371 101.8908 113.626 108.0946 116.7023 107.5246 108.5092 103.7595 113.3717 109.63 112.1231 111.3249 106.7021 110.2465 112.3805 111.3014 107.232 107.6019 107.8693 111.5433 109.655 112.7594 107.4499 107.6967 107.5148 111.8158 112.1371 110.1082 107.6351 107.4353 107.4924 120.0632 123.6259 116.285 123.0534 115.5047 121.4419 123.4539 118.8306 117.715 118.8114 120.3051 120.8831 121.191 118.0598 120.749 118.8125 121.0242 120.1632 111.8121 111.1891 111.8145 107.6024 106.5565 107.6099 111.2772 111.5975 111.5178 107.8083 107.799 106.6126 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0018|-DE/DX = 0.0016|-DE/DX = 0.0003|-DE/DX = -0.0012|-DE/DX = 0.001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 39 39 6 6 6 8 8 8 20 20 20 4 4 4 8 8 8 20 20 20 4 4 4 6 6 6 20 20 20 6 6 6 7 7 7 21 21 21 5 5 5 7 7 7 21 21 21 5 5 5 6 6 6 21 21 21 2 2 2 9 9 9 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 9 9 9 3 3 3 4 4 4 22 22 22 3 3 3 12 12 12 25 25 25 3 3 8 8 25 25 7 7 14 14 7 7 13 13 1 1 12 12 12 12 37 37 14 14 18 18 14 14 14 17 17 17 13 13 38 38 15 15 15 16 16 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 12 16 5 9 10 5 9 10 5 9 10 3 23 24 3 23 24 3 23 24 7 26 27 7 26 27 7 26 27 4 11 22 4 11 22 4 11 22 2 23 24 2 23 24 2 23 24 8 12 25 8 12 25 8 12 25 3 11 22 3 11 22 3 11 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 26 27 2 26 27 2 26 27 13 14 13 14 13 14 1 16 1 16 15 37 15 37 17 38 17 38 17 18 17 18 16 19 16 19 40 41 42 40 41 42 15 19 15 19 43 44 45 43 44 -0.0424 -179.9873 36.5645 155.8732 -84.211 -69.934 49.3748 169.2906 161.6498 -79.0414 40.8744 -57.2591 60.4473 -174.7969 57.9416 175.6481 -59.5962 -179.6636 -61.9571 62.7987 68.5799 -53.3043 -172.4178 -38.8977 -160.7819 80.1046 -163.4593 74.6564 -44.4571 -34.9054 91.4618 -149.7664 72.2552 -161.3776 -42.6058 -160.6474 -34.2802 84.4916 56.4056 -62.0691 174.0007 -55.8992 -174.3739 61.6958 -179.5556 61.9697 -61.9606 -74.2948 159.3118 38.8172 32.9066 -93.4869 146.0185 158.4538 32.0604 -88.4342 -1.0137 -124.5918 114.6867 -122.2979 114.124 -6.5976 116.1231 -7.455 -128.1766 177.0635 -63.3752 57.738 -69.1828 50.3785 171.4917 56.2404 175.8017 -63.0851 173.2801 -67.8159 51.946 60.5831 179.4871 -60.7509 -62.9446 55.9594 175.7213 -177.7111 -56.7045 62.9324 -59.0196 61.987 -178.3761 62.2403 -176.7531 -57.1162 3.695 126.4074 -114.1374 128.0527 -109.2349 10.2202 -109.8416 12.8708 132.3259 -88.867 89.211 152.9836 -28.9384 31.3935 -150.5285 -1.0427 178.8991 -179.2578 0.684 -178.35 1.911 -0.2053 -179.9443 179.2881 -0.5835 -0.6578 179.4706 -0.3074 179.9327 179.4343 -0.3255 0.3518 -179.5629 -179.8898 0.1955 -120.1739 0.1239 120.4328 60.0713 -179.6309 -59.322 0.1157 -179.9688 179.9838 -0.1007 -179.9357 -59.4614 59.6564 0.1507 120.625 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 0 232.1919999999999 AuxInfo=1/0/N:18,19,11,9,10,14,16,6,8,15,17,5,2,3,7,12,13,4,1/E:(4,5)/CRV:6.3,7.3,10.3,11.3,16.3,17.3/rA:45OCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s3;s2s7;s4;s4;s5;s7;s1s12;s12;s14;s13;s15s16;s15;s17;s2;s3;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s16;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.310651 0.000000 4.084819 2.269656 0.000000 5.605121 1.576009 2.465019 0.000000 4.794620 2.457287 1.564510 1.583120 0.000000 5.262554 1.554114 1.551839 2.420041 2.425282 0.000000 2.918971 2.446135 1.566853 2.995422 2.516462 2.430668 0.000000 4.070040 1.552761 2.440770 2.575364 2.987858 2.397856 1.559930 0.000000 5.697142 2.590835 3.593264 1.533744 2.565920 3.795439 3.584772 2.981845 0.000000 7.094026 2.533598 3.556318 1.535197 2.613848 3.092548 4.410604 3.908201 2.484990 0.000000 5.910125 3.647439 2.553966 2.632922 1.523863 3.227534 3.866459 4.441906 3.659905 2.874958 0.000000 2.447346 3.615606 2.568762 4.438070 3.865781 3.243777 1.502579 2.568146 5.059873 5.774116 5.029970 0.000000 1.379012 4.873925 3.670888 5.505074 4.774333 4.596258 2.527477 3.661657 5.889862 6.926394 5.892368 1.409255 0.000000 3.684981 3.949308 3.160400 5.079143 4.657786 3.278149 2.547108 3.170277 5.926825 6.211799 5.675627 1.400114 2.394540 0.000000 4.158056 5.328034 4.474783 6.477583 5.989949 4.610601 3.838198 4.480854 7.289554 7.597987 6.931120 2.449143 2.781718 1.399690 0.000000 2.341367 6.059824 4.859777 6.825789 6.087073 5.643299 3.831517 4.851242 7.262898 8.204809 7.116652 2.463964 1.400960 2.797291 2.430733 0.000000 3.632681 6.251017 5.188798 7.244303 6.607057 5.651196 4.344993 5.186425 7.877289 8.500991 7.574516 2.842746 2.415312 2.433387 1.415036 1.397916 0.000000 5.653829 6.085787 5.455652 7.372069 7.005893 5.244618 5.048620 5.467461 8.317422 8.308012 7.831492 3.806701 4.277394 2.503370 1.495814 3.806480 2.530208 0.000000 4.839088 7.698141 6.641528 8.730230 8.076934 7.051462 5.839431 6.638253 9.364383 9.962715 8.985288 4.337304 3.783395 3.809360 2.531657 2.499370 1.494582 2.946929 0.000000 6.235195 1.095078 3.315097 2.246851 3.444105 2.259129 3.429481 2.226007 3.036619 2.690793 4.490190 4.448302 5.731524 4.571770 5.880629 6.838351 6.903921 6.452824 8.297594 0.000000 4.115968 3.314706 1.094961 3.449459 2.249692 2.255491 2.243450 3.416314 4.585491 4.372720 2.705462 2.727247 3.640968 3.191325 4.313581 4.666902 4.947760 5.265692 6.319947 4.313220 0.000000 4.268872 3.160049 2.204712 2.211889 1.113114 3.359638 2.602708 3.246887 2.523042 3.392740 2.140536 3.944002 4.561609 4.998741 6.268588 5.925346 6.664837 7.445085 8.127871 4.162196 2.757839 0.000000 6.215272 2.239708 2.232475 2.690386 2.710875 1.095901 3.439486 3.413553 4.206565 2.802275 2.998824 4.248897 5.573859 4.182377 5.434112 6.585280 6.528696 5.902272 7.879493 2.685935 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8.322566 9.180422 4.406183 2.903811 3.094416 2.427019 3.960929 4.656270 5.420541 5.565275 4.321872 4.818948 5.072510 2.843704 3.915638 2.420729 1.784268 0.000000 4.817574 4.472915 2.855346 3.618778 2.186436 3.837655 4.149359 5.047948 4.546537 4.037328 1.106436 5.084272 5.318644 6.145630 7.204216 6.498252 7.361749 8.423180 8.703466 5.406815 2.585294 2.464872 3.668878 4.705487 4.112300 5.561081 5.941367 4.461596 4.745474 5.563273 3.873685 5.136348 3.977269 1.783035 1.783426 0.000000 4.650693 3.565075 3.563540 4.952266 4.931135 3.220196 2.810569 2.755774 5.742549 6.033359 6.098063 2.170703 3.413735 1.096174 2.154839 3.885881 3.429410 2.712072 4.717336 3.939259 3.924900 5.352224 4.168402 2.418891 3.786895 3.605498 2.000800 6.751332 5.454733 5.999763 6.980417 6.344899 5.922164 7.035086 6.091528 6.367785 0.000000 2.553145 7.079752 5.459436 7.636248 6.611180 6.463916 4.713396 6.018108 8.127803 8.997625 7.405186 3.447618 2.154716 3.884287 3.446464 1.094884 2.183940 4.743480 2.758913 7.981525 4.983249 6.371243 7.281907 6.162264 4.727792 6.458849 6.027887 8.752778 7.407100 8.866412 9.515145 9.715246 9.021614 8.316793 7.837507 6.917048 4.980396 0.000000 0.989589 4.739064 3.052858 4.702335 3.562201 4.498350 2.462170 3.918286 4.978877 6.109887 4.468467 2.550002 1.988174 3.945435 4.724739 3.231401 4.437680 6.224063 5.762862 5.803655 2.929279 3.004160 5.278015 4.817249 1.845328 4.154097 4.557684 5.405877 4.272394 5.887976 6.419126 6.890255 6.391388 5.175151 5.216103 4.116758 4.688282 3.527092 0.000000 6.249704 6.911340 6.332831 8.235863 7.883237 6.115598 5.823664 6.209107 9.152919 9.201620 8.739981 4.535495 4.875503 3.286748 2.187513 4.221978 2.897982 1.107687 2.968447 7.247116 6.144359 8.293626 6.778345 5.113961 6.672299 7.019822 5.468186 10.105810 8.815853 9.479507 10.113473 9.600842 8.856800 9.803501 8.590689 8.707455 3.489340 5.007610 6.773832 0.000000 6.248644 5.766817 5.742272 7.227380 7.194915 5.276333 5.076992 5.040227 8.041733 8.174814 8.235163 4.056614 4.846256 2.638626 2.176655 4.620722 3.480366 1.103657 4.082599 5.926207 5.868478 7.641995 6.032573 4.261736 5.989590 5.786742 4.123739 9.070038 7.749334 8.204304 9.165859 8.410886 7.920437 9.227498 8.096248 8.415578 2.337771 5.605849 6.563461 1.784496 0.000000 6.256760 7.043184 6.742698 8.399980 8.203211 6.610922 5.837056 6.035383 9.050416 9.521402 9.296622 4.537200 4.878272 3.288242 2.187521 4.219773 2.893090 1.107659 2.955755 7.333146 6.759692 8.455625 7.459489 5.688611 6.543115 6.618662 5.188653 10.056777 8.568835 9.275123 10.456329 9.809797 9.364932 10.295309 9.303633 9.333774 3.489000 5.003744 6.782537 1.775708 1.784558 0.000000 4.861993 8.511008 7.148819 9.371543 8.510771 7.794828 6.396546 7.441050 9.979249 10.662136 9.316123 4.903278 4.044161 4.623348 3.481170 2.634631 2.176598 4.082125 1.103048 9.244142 6.677973 8.448334 8.589072 7.190215 6.673944 7.973941 7.120508 10.731844 9.308218 10.587387 11.319874 11.292266 10.553557 10.311926 9.561041 8.891155 5.585759 2.389658 5.791200 4.032454 5.165613 4.021504 0.000000 5.615991 8.181191 7.000918 9.233681 8.503151 7.316697 6.427978 7.292609 10.042484 10.374589 9.260653 4.926652 4.503638 4.222269 2.892068 3.281887 2.183829 2.955302 1.107285 8.782265 6.540778 8.670136 8.017873 6.525119 6.982427 7.997002 6.807166 10.873700 9.524050 10.570765 11.132361 10.953066 10.114284 10.323387 9.303491 8.941675 4.973000 3.535503 6.421669 2.523319 4.022711 3.070964 1.786022 0.000000 5.617708 8.281851 7.363932 9.368551 8.789589 7.725629 6.430441 7.134796 9.936817 10.647143 9.776949 4.920807 4.501281 4.217830 2.892137 3.278946 2.182878 2.959607 1.107343 8.842316 7.113300 8.814162 8.591536 6.975936 6.849143 7.636365 6.575150 10.815529 9.283911 10.375357 11.432343 11.124315 10.550562 10.780114 9.955079 9.542694 4.966227 3.532358 6.422902 3.093192 4.022981 2.515009 1.785964 1.775781 0.000000 0.8253154 0.1980921 0.1800894 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= 236 236 236 237 237 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12481 LenP2D= 40036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.39D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 236 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -775.202205079432 -775.339891942084 -0.137686862652 -775.648652805395 -0.308760863311 -775.654646300211 -0.005993494817 -775.663850170161 -0.009203869949 -775.665072600887 -0.001222430726 -775.665100262854 -0.000027661968 -775.665105936329 -0.000005673474 -775.665257955281 -0.000152018953 -775.665266263322 -0.000008308041 -775.665265864257 0.000000399065 -775.665266408361 -0.000000544104 -775.665266417075 -0.000000008713 -775.665266417455 -0.000000000381 -775.665266417550 -0.000000000095 -775.665266417519 0.000000000031 -775.665266418 16 7.723115477640e+02 -4.805805760726e+03 1.756018285782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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. 6.58423270e-01 3.89723587e-01 -4.17077236e-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 8 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 0.016591250 -0.018876944 0.016071999 -0.002146143 0.001103762 0.004060172 0.003631284 -0.004857206 0.000122814 -0.001663248 -0.004395933 -0.005669173 -0.005979811 0.002091922 0.002425670 -0.000972207 -0.002756328 -0.001619681 -0.001320923 0.000085182 0.004480463 0.005682912 -0.002272786 -0.005729622 0.000385600 -0.001702838 -0.001034539 0.000699601 0.003137269 0.000939882 0.003434320 0.001626221 0.003177878 0.000299703 -0.004351098 0.002989235 -0.004283434 0.001556718 -0.000518004 0.001178951 0.003306928 -0.004372518 0.003356154 0.003782612 -0.003519387 0.001612094 0.002528149 -0.002573481 -0.002623205 -0.002947815 0.003243058 -0.004024095 0.005639030 -0.004741634 -0.009669438 0.001331614 -0.000085511 0.002956328 -0.000302085 -0.005030656 -0.002170093 0.001322320 0.004548279 -0.000611544 0.001584122 -0.001771328 0.003736146 0.002950322 0.001375918 0.003419709 0.000055257 -0.000639359 0.004775058 0.006631019 -0.004780008 0.000389181 -0.002660984 -0.001415976 -0.002150589 0.002221282 -0.000508976 0.005321624 -0.000175850 0.005079121 -0.003453300 -0.003627351 0.003112643 0.002948111 -0.002320809 -0.006977312 0.005217219 -0.000418835 0.004360206 0.001447434 -0.003474301 -0.006371074 -0.000012265 0.005565768 -0.000941154 0.006220633 -0.000801454 0.002278828 0.000489228 0.005287775 -0.003008841 -0.003378381 0.000408016 0.005331399 -0.006608935 -0.001091973 -0.000366849 -0.001996971 -0.002362402 0.002455266 -0.009826133 -0.000300456 0.001528087 -0.004533806 0.004041878 0.001295109 0.004175635 0.000932763 -0.001462957 -0.005091651 -0.000471370 -0.003484875 0.000236024 -0.002803811 0.002641166 -0.002530407 0.005028948 -0.000223057 -0.003157621 0.000753752 -0.004671224 0.018876944 0.004280271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -775.676855605022 -775.676834306012 0.000021299010 -775.677361733005 -0.000527426993 -775.677367745031 -0.000006012026 -775.677367348033 0.000000396998 -775.677367829742 -0.000000481708 -775.677367836126 -0.000000006384 -775.677367836419 -0.000000000293 -775.677367836510 -0.000000000090 -775.677367836507 0.000000000002 -775.677367837 10 7.714915827371e+02 -4.772326960157e+03 1.739776502610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.779932 -9.951624 -9.911325 -9.908771 -9.904155 -9.903657 -9.898761 -9.898743 -9.898180 -9.896420 -9.892532 -9.889902 -9.887863 -9.886834 -9.885730 -9.885679 -9.881309 -9.880469 -9.879117 -0.956630 -0.797521 -0.770105 -0.718364 -0.690857 -0.681866 -0.679217 -0.648123 -0.623279 -0.617334 -0.610374 -0.590970 -0.565399 -0.544908 -0.523708 -0.501310 -0.492221 -0.464083 -0.458409 -0.444421 -0.428492 -0.421304 -0.405154 -0.388385 -0.383365 -0.379637 -0.377922 -0.366648 -0.350922 -0.349524 -0.346864 -0.344460 -0.343450 -0.337361 -0.335447 -0.332462 -0.325473 -0.315464 -0.310900 -0.308349 -0.301938 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-0.04001 -0.00537 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13231 0.85944 0.94784 0.89889 1.05321 1.25117 1.14958 0.24874 0.47930 0.39836 1.17440 0.81403 0.72446 0.59507 0.86045 0.84052 0.89362 0.01650 0.04141 0.19913 1.17441 0.81397 0.72501 0.60358 0.86088 0.84205 0.88495 0.07118 0.04967 0.17827 1.17443 0.81399 0.72483 0.49890 0.85388 0.85397 0.83654 -0.05192 -0.09942 -0.00012 1.17438 0.81400 0.72030 0.60284 0.84833 0.88984 0.85455 0.05346 0.09939 0.05590 1.17431 0.81410 0.72211 0.65295 0.90777 0.88878 0.85635 0.28841 0.13178 0.13744 1.17434 0.81396 0.71621 0.64957 0.86557 0.87654 0.86916 0.01197 0.08695 0.15032 1.17430 0.81410 0.71909 0.68387 0.88107 0.91056 0.86397 0.14722 0.22097 0.16503 1.17426 0.81422 0.72495 0.72560 0.91396 0.87514 0.91467 0.23561 0.15925 0.25990 1.17426 0.81422 0.72365 0.71939 0.88466 0.90458 0.91512 0.18854 0.21606 0.22477 1.17424 0.81427 0.72352 0.71484 0.90974 0.90182 0.89575 0.21348 0.21083 0.20502 1.17432 0.81387 0.74391 0.40943 0.89061 0.83173 0.88246 -0.10953 0.11326 -0.18985 1.17444 0.81382 0.76601 0.39475 0.92512 0.80083 0.80440 0.07630 0.17021 0.06998 1.17436 0.81387 0.74802 0.56727 0.91686 0.80759 0.89585 0.18509 0.26462 0.25326 1.17436 0.81390 0.74864 0.41863 0.90646 0.81164 0.87104 -0.10347 0.13187 -0.09742 1.17432 0.81400 0.74615 0.55793 0.90128 0.82778 0.90911 0.22198 0.23484 0.20081 1.17440 0.81394 0.75384 0.41634 0.89108 0.80159 0.88392 -0.10204 0.11058 -0.12753 1.17420 0.81429 0.72233 0.73484 0.92480 0.90879 0.89494 0.23647 0.21714 0.20306 1.17419 0.81429 0.72283 0.73388 0.87661 0.92230 0.93110 0.16068 0.23201 0.25030 0.51865 0.24377 0.51800 0.22334 0.51964 0.28506 0.51663 0.25263 0.51598 0.24354 0.51983 0.30994 0.51775 0.25548 0.51722 0.24240 0.51070 0.27620 0.51440 0.26762 0.51090 0.27400 0.51221 0.27738 0.51117 0.27746 0.51387 0.26820 0.51176 0.27701 0.51262 0.27056 0.51096 0.27141 0.51890 0.25943 0.51298 0.23569 0.48453 0.16644 0.50868 0.26856 0.51274 0.25903 0.50865 0.26876 0.51219 0.25458 0.50821 0.26858 0.50813 0.26817 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 O 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 -0.418830 -0.159600 -0.203983 0.394912 -0.113009 -0.573988 -0.214595 -0.580175 -0.797555 -0.765253 -0.763520 0.439785 0.004133 -0.626791 0.324355 -0.588204 0.383886 -0.830870 -0.818194 0.237582 0.258667 0.195297 0.230744 0.240477 0.170234 0.226776 0.240386 0.213099 0.217978 0.215098 0.210413 0.211369 0.217937 0.211230 0.216822 0.217630 0.221670 0.251329 0.349029 0.222765 0.228236 0.222590 0.233228 0.223208 0.223701 0.00000 5.58798104e-01 2.79203725e-01 -5.23490973e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4203 0.7097 -1.3306 2.0716 -109.2818 -118.6510 -118.4690 -4.5225 4.1281 -0.7367 6.1855 -3.1837 -3.0018 -4.5225 4.1281 -0.7367 -74.1314 -29.7797 -42.0086 -3.1666 -1.7167 -10.0053 -1.8593 -6.3773 -11.1868 -2.1084 -6574.1381 -766.3366 -1268.2714 36.1844 -33.0326 68.4374 109.7590 -17.1389 113.8295 -1283.7493 -1320.4223 -346.8601 24.0250 5.3621 7.8898 0 -775.6773678 4.639E-9 1.524E-4 4.5987675,-2.3670348,-2.2317327,-3.3623422,3.0691593,-0.5477486 C01 [X(C18H26O1)] 0.5587981 0.2792037 -0.523491 @ 0.000506090 0.000573387 -0.000090588 -0.000361260 -0.000109648 0.000122477 -0.000381942 -0.000219989 0.000232038 -0.000044866 -0.000323896 -0.000040104 0.000094368 0.000282157 0.000167182 -0.000145504 -0.000039241 0.000135126 0.000284343 0.000448910 -0.000263837 0.000229921 -0.000138865 0.000039437 0.000017587 0.000018006 -0.000029697 0.000093806 0.000090394 -0.000014090 0.000050555 -0.000049383 -0.000032157 -0.000272640 -0.000272657 -0.000563464 -0.000041630 0.000102964 0.000075581 0.000117973 0.000102792 0.000341712 -0.000111020 0.000029353 0.000087068 0.000103924 0.000004646 -0.000125080 -0.000005896 0.000098555 -0.000082957 -0.000062454 0.000065867 -0.000151387 0.000000337 -0.000029830 0.000028328 0.000016196 -0.000067825 -0.000008150 -0.000243819 -0.000350688 0.000196274 -0.000016903 -0.000083950 0.000023422 -0.000053563 0.000020102 -0.000001218 -0.000263040 -0.000006363 0.000009668 -0.000023261 -0.000237683 -0.000087863 0.000015619 -0.000014729 -0.000003048 0.000276600 -0.000195491 0.000004582 -0.000022125 0.000009662 0.000054796 -0.000101740 0.000096909 0.000016155 0.000032938 -0.000022885 0.000004941 0.000028154 0.000023508 -0.000001568 0.000038361 0.000006555 -0.000040163 -0.000003435 -0.000127760 0.000009478 0.000022535 0.000016837 -0.000002534 0.000034848 -0.000016723 -0.000107224 -0.000007938 -0.000011064 -0.000020048 -0.000079208 0.000135763 0.000024583 -0.000017960 -0.000027061 0.000027556 0.000227930 0.000246036 0.000002984 -0.000017306 -0.000003257 0.000003494 -0.000007421 -0.000012986 0.000017989 0.000025418 -0.000017078 0.000089922 0.000031058 -0.000001678 -0.000009783 0.000024886 -0.000008311 -0.000018718 0.000011485 0.000016636 -0.000021118 232.1919999999999 AuxInfo=1/0/N:18,19,11,9,10,14,16,6,8,15,17,5,2,3,7,12,13,4,1/E:(4,5)/CRV:6.3,7.3,10.3,11.3,16.3,17.3/rA:45OCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s3;s2s7;s4;s4;s5;s7;s1s12;s12;s14;s13;s15s16;s15;s17;s2;s3;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s16;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000214946 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:18,19,11,9,10,14,16,6,8,15,17,5,2,3,7,12,13,4,1/E:(4,5)/CRV:6.3,7.3,10.3,11.3,16.3,17.3/rA:45OCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s3;s2s7;s4;s4;s5;s7;s1s12;s12;s14;s13;s15s16;s15;s17;s2;s3;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s16;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23611.inp" -scrdir="/scratch/" chk=000214946-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 000214946 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 16 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 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 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 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 (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| 0.000598 0.000168 0.123345 0.025696 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.769807e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1485.3814804204 242 560 242 71 71 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:18,19,11,9,10,14,16,6,8,15,17,5,2,3,7,12,13,4,1/E:(4,5)/CRV:6.3,7.3,10.3,11.3,16.3,17.3/rA:45OCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s3;s2s7;s4;s4;s5;s7;s1s12;s12;s14;s13;s15s16;s15;s17;s2;s3;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s16;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.376515 0.000000 3.638979 2.274164 0.000000 5.534606 1.579245 2.482759 0.000000 4.403948 2.465019 1.566107 1.603793 0.000000 4.990354 1.555613 1.553047 2.435166 2.424002 0.000000 2.964502 2.463499 1.581705 3.032175 2.557524 2.435154 0.000000 4.446245 1.555470 2.451992 2.596658 3.022995 2.390562 1.575854 0.000000 5.881984 2.620931 3.619064 1.549312 2.598775 3.826956 3.632377 3.029392 0.000000 6.936195 2.550268 3.600462 1.552331 2.649097 3.132940 4.466493 3.937269 2.500254 0.000000 5.253142 3.679204 2.582964 2.678106 1.543411 3.253320 3.925359 4.495738 3.708513 2.935832 0.000000 2.494703 3.690351 2.602721 4.508974 3.913296 3.294627 1.528095 2.642449 5.140183 5.866952 5.084360 0.000000 1.412950 4.949814 3.438163 5.507283 4.601665 4.464733 2.558814 3.911472 6.026922 6.895952 5.591692 1.425031 0.000000 3.742167 4.077070 3.483364 5.254532 4.922133 3.599940 2.597357 3.097787 5.992250 6.467997 6.056974 1.418135 2.414883 0.000000 4.240080 5.474039 4.728582 6.651836 6.214401 4.876953 3.908695 4.492905 7.386667 7.842365 7.247480 2.494406 2.830464 1.414162 0.000000 2.388289 6.148795 4.683855 6.845994 5.951131 5.544636 3.866013 5.080404 7.404195 8.195808 6.852138 2.473666 1.410923 2.789880 2.444116 0.000000 3.704686 6.388101 5.232976 7.355300 6.659352 5.735640 4.412586 5.336393 8.014272 8.629809 7.601978 2.885085 2.458428 2.446780 1.428301 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10.850253 3.761676 4.888689 3.499636 3.645964 5.068243 5.221297 4.961105 5.666200 2.519561 3.784856 3.181350 0.000000 7.708514 2.844907 4.424568 2.188751 3.596929 3.744231 5.056321 4.200767 2.693116 1.106828 4.037125 6.444939 7.577622 6.913988 8.300795 8.860186 9.198670 9.011090 10.680586 2.558795 5.339561 4.266694 3.531113 4.611437 5.352424 4.338513 4.851864 2.974966 3.744479 2.504815 1.783281 0.000000 7.133654 2.759692 3.574606 2.226054 2.944006 2.832003 4.684535 4.271454 3.492175 1.104228 2.928638 5.930203 6.980847 6.394772 7.703623 8.196406 8.533039 8.439566 9.970774 2.839930 4.239741 3.918443 2.188509 3.747119 5.151392 4.789215 4.912045 3.755830 4.390160 3.782130 1.783996 1.783264 0.000000 6.034073 4.268924 3.552731 2.955989 2.207325 4.137905 4.742308 5.150514 3.659186 2.906126 1.105462 6.012404 6.500600 7.029957 8.260610 7.803399 8.609109 9.405095 10.037505 4.998832 3.793498 2.523905 3.835045 5.197203 4.638083 5.458989 6.138585 3.280905 4.183648 4.574513 2.362755 3.943953 3.111074 0.000000 5.906375 3.720202 2.836548 2.983084 2.211094 3.028623 4.351514 4.780359 4.276716 2.837873 1.105140 5.405748 6.040767 6.170423 7.329675 7.214490 7.803508 8.322566 9.180423 4.406183 2.903812 3.094417 2.427019 3.960930 4.656271 5.420542 5.565276 4.321873 4.818948 5.072510 2.843704 3.915639 2.420730 1.784268 0.000000 4.817574 4.472916 2.855346 3.618778 2.186436 3.837655 4.149359 5.047948 4.546538 4.037328 1.106436 5.084272 5.318644 6.145630 7.204216 6.498251 7.361749 8.423180 8.703466 5.406815 2.585295 2.464873 3.668878 4.705487 4.112301 5.561081 5.941367 4.461596 4.745473 5.563273 3.873685 5.136348 3.977269 1.783035 1.783427 0.000000 4.650693 3.565076 3.563539 4.952266 4.931134 3.220196 2.810569 2.755774 5.742549 6.033359 6.098063 2.170703 3.413734 1.096174 2.154839 3.885881 3.429410 2.712072 4.717336 3.939260 3.924899 5.352223 4.168401 2.418891 3.786895 3.605498 2.000800 6.751332 5.454732 5.999762 6.980417 6.344899 5.922164 7.035086 6.091528 6.367785 0.000000 2.553145 7.079753 5.459436 7.636248 6.611180 6.463916 4.713396 6.018108 8.127803 8.997625 7.405186 3.447619 2.154716 3.884287 3.446464 1.094884 2.183940 4.743480 2.758914 7.981526 4.983249 6.371242 7.281907 6.162263 4.727792 6.458850 6.027887 8.752779 7.407100 8.866412 9.515145 9.715246 9.021614 8.316793 7.837507 6.917048 4.980396 0.000000 0.989590 4.739063 3.052858 4.702335 3.562200 4.498350 2.462170 3.918285 4.978877 6.109887 4.468466 2.550002 1.988175 3.945434 4.724740 3.231402 4.437681 6.224063 5.762863 5.803655 2.929278 3.004159 5.278015 4.817249 1.845328 4.154097 4.557683 5.405877 4.272394 5.887975 6.419126 6.890255 6.391388 5.175152 5.216103 4.116758 4.688282 3.527092 0.000000 6.249703 6.911340 6.332830 8.235863 7.883236 6.115597 5.823663 6.209107 9.152919 9.201619 8.739981 4.535495 4.875502 3.286747 2.187512 4.221978 2.897982 1.107688 2.968447 7.247116 6.144358 8.293626 6.778344 5.113960 6.672299 7.019822 5.468186 10.105810 8.815853 9.479506 10.113472 9.600841 8.856800 9.803501 8.590689 8.707455 3.489340 5.007610 6.773832 0.000000 6.248644 5.766818 5.742272 7.227380 7.194915 5.276333 5.076992 5.040227 8.041734 8.174814 8.235163 4.056614 4.846255 2.638626 2.176655 4.620722 3.480366 1.103657 4.082600 5.926207 5.868478 7.641995 6.032573 4.261735 5.989590 5.786742 4.123739 9.070038 7.749334 8.204304 9.165860 8.410886 7.920437 9.227498 8.096248 8.415579 2.337771 5.605850 6.563461 1.784495 0.000000 6.256760 7.043184 6.742698 8.399980 8.203211 6.610922 5.837056 6.035384 9.050416 9.521402 9.296623 4.537200 4.878271 3.288242 2.187520 4.219773 2.893090 1.107659 2.955755 7.333146 6.759691 8.455625 7.459489 5.688611 6.543115 6.618662 5.188653 10.056777 8.568834 9.275123 10.456330 9.809797 9.364932 10.295310 9.303633 9.333774 3.489000 5.003744 6.782537 1.775708 1.784559 0.000000 4.861992 8.511009 7.148819 9.371543 8.510771 7.794829 6.396547 7.441051 9.979250 10.662136 9.316123 4.903279 4.044161 4.623348 3.481171 2.634631 2.176599 4.082126 1.103048 9.244143 6.677973 8.448334 8.589072 7.190215 6.673944 7.973942 7.120508 10.731845 9.308218 10.587387 11.319875 11.292267 10.553558 10.311926 9.561042 8.891155 5.585760 2.389658 5.791201 4.032454 5.165613 4.021504 0.000000 5.615991 8.181192 7.000918 9.233682 8.503151 7.316698 6.427979 7.292609 10.042484 10.374589 9.260654 4.926652 4.503638 4.222269 2.892069 3.281888 2.183830 2.955302 1.107285 8.782265 6.540777 8.670137 8.017872 6.525119 6.982427 7.997002 6.807166 10.873701 9.524050 10.570765 11.132361 10.953066 10.114284 10.323387 9.303491 8.941675 4.973000 3.535503 6.421669 2.523319 4.022711 3.070964 1.786023 0.000000 5.617707 8.281852 7.363931 9.368551 8.789588 7.725629 6.430441 7.134797 9.936817 10.647143 9.776949 4.920806 4.501281 4.217830 2.892136 3.278946 2.182877 2.959607 1.107343 8.842317 7.113299 8.814161 8.591536 6.975935 6.849143 7.636365 6.575150 10.815529 9.283911 10.375357 11.432343 11.124315 10.550562 10.780115 9.955079 9.542693 4.966226 3.532358 6.422902 3.093192 4.022981 2.515008 1.785964 1.775781 0.000000 C18H26O 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 0 232.1919999999999 AuxInfo=1/0/N:18,19,11,9,10,14,16,6,8,15,17,5,2,3,7,12,13,4,1/E:(4,5)/CRV:6.3,7.3,10.3,11.3,16.3,17.3/rA:45OCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s3;s2s7;s4;s4;s5;s7;s1s12;s12;s14;s13;s15s16;s15;s17;s2;s3;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s16;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8253153 0.1980921 0.1800894 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= 13861 NPrTT= 69112 LenC2= 12481 LenP2D= 40036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.39D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 236 236 236 236 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -775.237112887483 -775.365144548550 -0.128031661067 -775.659472336364 -0.294327787813 -775.665526142780 -0.006053806417 -775.675432684580 -0.009906541800 -775.676698920753 -0.001266236173 -775.676726997088 -0.000028076334 -775.676733807444 -0.000006810356 -775.677439623614 -0.000705816170 -775.677447707477 -0.000008083863 -775.677447119728 0.000000587748 -775.677447883240 -0.000000763511 -775.677447894445 -0.000000011205 -775.677447896416 -0.000000001971 -775.677447896637 -0.000000000221 -775.677447896662 -0.000000000025 -775.677447897 16 7.714911474900e+02 -4.772326478891e+03 1.739776403084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197644 IEndB= 197644 NGot= 402653184 MDV= 402530987 LenX= 402530987 LenY= 402471982 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652488 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= 800000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.22D+02 9.26D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 7.38D+01 2.06D+00. 135 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.75D-01 4.29D-02. 135 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.56D-05 4.18D-04. 64 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 4.46D-09 8.67D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 3.56D-13 5.17D-08. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 5.77D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 609 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.978 5.523 185.792 7.962 2.197 140.423 384.178 12.547 365.444 21.434 14.239 237.367 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6101.700S 2017-11-24T17:31:56.000+01:00 -18.77993 -9.95163 -9.91133 -9.90877 -9.90416 -9.90367 -9.89876 -9.89875 -9.89817 -9.89642 -9.89254 -9.88991 -9.88787 -9.88684 -9.88574 -9.88567 -9.88131 -9.88047 -9.87912 -0.95663 -0.79752 -0.77011 -0.71836 -0.69086 -0.68187 -0.67922 -0.64813 -0.62328 -0.61733 -0.61037 -0.59097 -0.56540 -0.54491 -0.52371 -0.50131 -0.49222 -0.46408 -0.45841 -0.44442 -0.42849 -0.42130 -0.40516 -0.38839 -0.38336 -0.37964 -0.37792 -0.36665 -0.35092 -0.34952 -0.34686 -0.34446 -0.34345 -0.33736 -0.33545 -0.33246 -0.32547 -0.31546 -0.31090 -0.30835 -0.30194 -0.29613 -0.28759 -0.28370 -0.27959 -0.27681 -0.26409 -0.26177 -0.25420 -0.24978 -0.20484 -0.17757 -0.02482 -0.01390 0.02992 0.06746 0.08190 0.08671 0.09334 0.09589 0.10022 0.10238 0.11092 0.11906 0.12140 0.12219 0.12768 0.12928 0.13270 0.13513 0.14504 0.15006 0.15136 0.15363 0.15829 0.15984 0.16721 0.16758 0.17404 0.17839 0.18210 0.18666 0.19067 0.19416 0.20021 0.20280 0.20728 0.21270 0.21903 0.22570 0.22922 0.23207 0.24928 0.25199 0.25409 0.25989 0.26440 0.27627 0.27804 0.28179 0.28896 0.29751 0.29897 0.30616 0.31680 0.32034 0.32291 0.33109 0.34461 0.34988 0.35581 0.36428 0.37126 0.37409 0.37748 0.38829 0.39544 0.40196 0.40549 0.40774 0.41435 0.41923 0.42268 0.42940 0.43728 0.44219 0.45092 0.45337 0.46503 0.46852 0.47263 0.48680 0.49474 0.49942 0.51086 0.51890 0.52288 0.52850 0.54978 0.55283 0.55970 0.58294 0.59356 0.59958 0.60476 0.61344 0.64629 0.66441 0.66914 0.70069 0.70883 0.74898 0.77462 0.77701 0.78398 0.80327 0.84109 0.85127 0.87282 0.87427 0.88840 0.90774 0.94218 0.96933 0.97673 0.98419 0.99022 1.00359 1.01536 1.01929 1.04047 1.04840 1.05566 1.06192 1.07060 1.08642 1.09790 1.10265 1.10833 1.12388 1.12680 1.14325 1.14641 1.15829 1.16614 1.17946 1.19014 1.19905 1.21504 1.21855 1.23107 1.24409 1.27892 1.30466 1.30998 1.34541 1.37237 1.38247 1.40595 1.43002 1.46815 1.54449 1.57754 1.74661 22.34404 22.48627 22.55221 22.59061 22.59407 22.62932 22.63185 22.64804 22.65539 22.67079 22.68403 22.68719 22.70540 22.70965 22.72739 22.73383 22.74705 22.83681 41.53807 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 O 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 -0.418850 -0.159146 -0.203373 0.394743 -0.113087 -0.574587 -0.215241 -0.580051 -0.797522 -0.765395 -0.763579 0.439804 0.004138 -0.626752 0.324814 -0.588233 0.383564 -0.830931 -0.818260 0.237534 0.258603 0.195331 0.230866 0.240581 0.170348 0.226780 0.240352 0.213101 0.217998 0.215092 0.210451 0.211392 0.217985 0.211236 0.216838 0.217637 0.221679 0.251324 0.349038 0.222745 0.228240 0.222589 0.233233 0.223237 0.223735 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 O C C C C C C C C C C C C C C C C C C -0.069813 0.078388 0.055230 0.394743 0.082244 -0.103140 -0.044893 -0.112918 -0.151332 -0.125567 -0.117868 0.439804 0.004138 -0.405073 0.324814 -0.336909 0.383564 -0.157357 -0.138055 0.00000 5.46074626e-01 -5.99746040e-01 -7.80966043e-02 2.56977671e+02 5.52285657e+00 1.85791613e+02 7.96216762e+00 2.19694322e+00 1.40422939e+02 -10.4745 -0.0006 -0.0004 0.0004 2.9205 10.1914 22.2636 49.1551 58.5652 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3228 48.9198 58.1896 106.5840 119.1988 127.1905 150.5136 181.5434 193.1417 201.5457 210.4425 227.5018 252.8420 262.7616 287.5516 287.8271 304.3243 311.5363 314.2935 334.2915 362.7737 375.6635 405.1617 426.5879 451.9445 462.2836 479.7426 487.3138 533.2094 553.3032 589.8594 623.6042 653.3621 691.0019 728.4063 735.6803 743.4401 753.2062 808.9451 821.5298 878.7210 879.8198 886.0763 893.7314 915.0160 928.7473 936.2566 944.2177 957.7850 982.1099 988.5910 996.1613 999.2106 1011.8282 1022.9632 1028.2396 1049.1621 1052.8488 1062.0867 1071.1892 1101.3914 1113.4625 1122.1726 1133.2677 1142.9431 1177.5887 1183.3780 1195.2231 1200.4169 1210.1917 1217.4557 1242.8415 1256.6971 1270.8307 1272.9258 1278.1948 1301.9790 1304.3698 1310.2667 1338.7353 1345.6681 1374.3438 1384.8996 1389.2337 1392.7524 1397.0216 1405.4473 1415.8967 1462.3773 1462.5189 1463.6665 1471.3790 1473.7283 1474.9545 1475.7622 1480.7044 1484.0881 1486.8571 1495.3366 1496.9388 1506.3997 1577.2858 1638.3368 2912.6333 2952.8567 2964.0321 2965.7354 2968.1042 2972.6068 2978.3661 3017.4320 3020.2729 3033.5674 3040.3321 3040.6536 3054.9601 3056.4286 3060.5736 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