Gaussian 09 GINC-KIMIK2123 CBGUSER 000094038 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:14,15,16,13,9,12,11,10,6,8,3,2,4,7,5,1/E:(1,2)/rA:42OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2s4;;s5s7;s3;s7s9;s5;s7;s11s12;s4;s4;s7;s2;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13926.inp" -scrdir="/scratch/" chk=000094038.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094038 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 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 5 42 3 5 6 17 4 9 18 6 14 15 8 11 19 20 8 10 12 16 21 22 10 23 24 25 26 13 27 28 13 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4296 0.9726 1.5596 1.5309 1.56 1.0997 1.5522 1.5123 1.1009 1.5554 1.5149 1.5123 1.5377 1.5388 1.0938 1.0971 1.5523 1.5637 1.5499 1.5551 1.1011 1.0973 1.5321 1.097 1.094 1.0986 1.1 1.5267 1.0977 1.0984 1.5241 1.0992 1.0972 1.0935 1.0968 1.0963 1.0961 1.0933 1.0959 1.0957 1.0958 1.0961 1.0962 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 5 5 6 2 2 2 4 4 9 3 3 3 6 6 14 1 1 1 2 2 8 2 2 2 4 4 19 8 8 8 10 10 12 5 5 5 7 7 21 3 3 3 10 10 23 7 7 7 9 9 25 5 5 5 13 13 27 7 7 7 13 13 29 11 11 11 12 12 31 4 4 4 33 33 34 4 4 4 36 36 37 7 7 7 39 39 40 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 42 5 6 17 6 17 17 4 9 18 9 18 18 6 14 15 14 15 15 2 8 11 8 11 11 4 19 20 19 20 20 10 12 16 12 16 16 7 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 107.918 117.6993 85.1652 112.8504 124.3637 107.3586 108.0117 85.9027 111.5695 114.6955 122.9639 109.6083 110.3142 85.5755 116.9697 113.784 115.1413 113.2681 110.2679 108.5485 107.5746 108.1194 113.4793 109.9958 108.9643 85.7795 115.43 114.3734 116.2965 115.1284 108.5999 114.012 110.6718 107.1482 112.6356 105.1267 106.6644 115.6103 106.8081 111.0128 108.3618 110.7793 103.4321 110.0021 109.2014 112.4594 107.9418 110.8709 106.1866 120.3706 108.7107 107.6754 107.5034 106.3975 105.1947 112.5034 110.4686 109.3817 109.626 109.3736 105.2261 115.7885 108.7956 110.3089 106.5566 109.2667 105.5729 112.2095 110.7989 108.947 110.0258 109.0015 105.6235 110.7254 110.8098 114.1767 107.321 106.6765 106.7896 112.0563 111.1014 111.2003 107.2767 107.1579 107.825 111.14 111.2221 111.5243 107.9088 107.5369 107.3159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 42 42 42 5 5 5 6 6 6 17 17 17 3 3 3 6 6 6 17 17 17 3 3 3 5 5 5 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 4 4 4 18 18 18 3 3 3 14 14 14 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 6 6 6 14 14 14 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 8 8 8 10 10 10 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 10 10 10 16 16 16 8 8 8 10 10 10 12 12 12 3 3 3 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 8 11 4 9 18 4 9 18 4 9 18 1 8 11 1 8 11 1 8 11 4 19 20 4 19 20 4 19 20 6 14 15 6 14 15 6 14 15 10 23 24 10 23 24 10 23 24 2 19 20 2 19 20 2 19 20 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 21 22 7 21 22 7 21 22 13 27 28 13 27 28 13 27 28 5 21 22 5 21 22 5 21 22 9 25 26 9 25 26 9 25 26 13 29 30 13 29 30 13 29 30 39 40 41 39 40 41 39 40 41 7 25 26 7 25 26 7 25 26 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 62.4917 -174.3401 -56.8032 -157.4595 78.6047 -47.7424 -30.9202 -154.856 78.7969 76.6034 -47.3324 -173.6795 115.9632 -3.5743 -125.9258 11.8602 -107.6774 129.9711 -115.4554 125.0071 2.6556 30.8555 148.0357 -84.8682 151.3386 -91.4811 35.6149 -81.6204 35.5599 162.6559 31.0034 -85.0205 144.5119 144.1344 28.1106 -102.357 -83.7765 160.1997 29.7321 -87.1496 154.562 36.9565 173.3652 55.0768 -62.5287 41.5614 -76.7269 165.6675 -30.9992 -147.3465 83.99 86.7864 -29.5609 -158.2244 -145.0179 98.6348 -30.0288 168.3933 -72.6371 47.9832 70.1604 -170.87 -50.2497 -59.5183 59.4513 -179.9284 -47.6972 72.291 -167.6022 47.912 167.9002 -71.993 178.588 -61.4238 58.683 171.2164 50.5711 -61.5136 -68.6918 170.6629 58.5782 54.2294 -66.4159 -178.5006 -173.4614 63.6711 -51.7001 68.1629 -54.7046 -170.0757 -56.8215 -179.689 64.9399 80.6941 -159.5058 -46.6927 -47.5057 72.2943 -174.8925 -163.4298 -43.6298 69.1833 -52.9335 -177.4418 69.0822 74.2573 -50.2509 -163.7269 -169.9847 65.5071 -47.9689 43.8128 -76.1046 168.533 -85.1312 154.9513 39.589 160.0375 40.12 -75.2424 179.5794 -60.1672 59.5938 -58.7823 61.4712 -178.7678 61.0247 -178.7219 -58.9609 56.3551 -178.5685 -66.2796 175.4172 -59.5064 52.7826 -68.667 56.4094 168.6984 54.868 -68.5507 175.6647 178.2071 54.7884 -60.9962 -66.8979 169.6833 53.8987 -48.4744 75.3768 -169.2396 72.6534 -163.4954 -48.1118 -173.7303 -49.8791 65.5045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10521 LenP2D= 35157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.37D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00285 0.00452 0.00523 0.00571 0.00620 0.00688 0.00730 0.00894 0.01186 0.01801 0.02094 0.02143 0.02591 0.02961 0.03094 0.03161 0.03277 0.03652 0.04032 0.04158 0.04445 0.04546 0.04625 0.04651 0.04767 0.04857 0.04957 0.05055 0.05299 0.05413 0.05425 0.05441 0.05512 0.05527 0.05650 0.05662 0.05709 0.05745 0.06113 0.06305 0.06396 0.06670 0.06852 0.07401 0.07422 0.07714 0.08009 0.08098 0.08252 0.08362 0.08713 0.08833 0.08872 0.09412 0.09492 0.09875 0.10328 0.11736 0.12235 0.12634 0.13960 0.14877 0.15795 0.15876 0.15993 0.15999 0.16000 0.16000 0.16015 0.16035 0.16090 0.16165 0.17251 0.17791 0.18120 0.20152 0.23185 0.25283 0.26049 0.26229 0.26486 0.26575 0.27254 0.27475 0.27765 0.28315 0.28975 0.29350 0.30023 0.30302 0.30756 0.32276 0.33380 0.33563 0.33681 0.33755 0.33772 0.33815 0.33849 0.33931 0.33984 0.34009 0.34037 0.34047 0.34087 0.34104 0.34111 0.34114 0.34132 0.34138 0.34166 0.34201 0.34319 0.34325 0.34444 0.34664 0.35163 0.39677 0.52929 RFO step: Lambda=-1.81789135D-07. 1 2 0.00065381 0.00000060 0.00000061 0.00000019 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 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 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-2.18268 2.06888 -0.05675 0.39682 2.48054 -1.55724 2.58687 -1.61260 0.63280 -1.47697 0.60674 2.85214 0.39296 -1.57843 2.44008 2.51465 0.54326 -1.72141 -1.51703 2.79476 0.53009 -1.41305 2.79117 0.74131 2.96646 0.88749 -1.16237 0.73251 -1.34646 2.88686 -0.38863 -2.48756 1.57974 1.61046 -0.48847 -2.70436 -2.42953 1.75473 -0.46116 2.96194 -1.23985 0.86463 1.28242 -2.91937 -0.81489 -1.01144 1.06996 -3.10875 -0.85323 1.24417 -2.94866 0.87536 2.97276 -1.22007 3.13528 -1.05050 1.03985 3.01070 0.91652 -1.07481 -1.16302 3.02599 1.03466 0.97430 -1.11989 -3.11121 -2.98473 1.16663 -0.87687 1.15671 -0.97512 -3.01862 -1.01923 3.13212 1.08862 1.40662 -2.80324 -0.78645 -0.84013 1.23320 -3.03320 -2.85961 -0.78628 1.23051 -0.92485 -3.11786 1.19769 1.28378 -0.90922 -2.87686 -2.96250 1.12768 -0.83995 0.78120 -1.31567 2.96025 -1.47476 2.71156 0.70429 2.79647 0.69961 -1.30766 -3.13519 -1.04077 1.05217 -1.00729 1.08713 -3.10311 1.10453 -3.08424 -0.99129 0.91107 3.09081 -1.20936 3.02939 -1.07404 0.90897 -1.23140 0.94834 2.93135 0.99542 -1.14358 3.10928 3.12524 0.98623 -1.04409 -1.09729 3.04689 1.01657 -0.88849 1.24927 -3.00536 1.20881 -2.93661 -0.90806 -3.06102 -0.92325 1.10529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000016 0.004419 0.000654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.592268e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 5 42 3 5 6 17 4 9 18 6 14 15 8 11 19 20 8 10 12 16 21 22 10 23 24 25 26 13 27 28 13 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4896 0.9917 1.5526 1.5538 1.5695 1.1074 1.586 1.5305 1.1099 1.5882 1.5437 1.5374 1.5468 1.5513 1.1049 1.1045 1.5648 1.5772 1.5654 1.559 1.1086 1.1064 1.5567 1.1101 1.1085 1.1103 1.1111 1.5491 1.1102 1.1079 1.5469 1.1104 1.1087 1.1069 1.1075 1.1068 1.1067 1.1054 1.106 1.1077 1.1075 1.1072 1.1067 1.1059 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 5 5 6 2 2 2 4 4 9 3 3 3 6 6 14 1 1 1 2 2 8 2 2 2 4 4 19 8 8 8 10 10 12 5 5 5 7 7 21 3 3 3 10 10 23 7 7 7 9 9 25 5 5 5 13 13 27 7 7 7 13 13 29 11 11 11 12 12 31 4 4 4 33 33 34 4 4 4 36 36 37 7 7 7 39 39 40 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 42 5 6 17 6 17 17 4 9 18 9 18 18 6 14 15 14 15 15 2 8 11 8 11 11 4 19 20 19 20 20 10 12 16 12 16 16 7 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 107.8693 119.4399 88.1414 107.175 125.408 107.8376 106.5915 88.5239 115.6707 109.0895 126.9974 105.9611 108.5337 86.3358 114.0459 115.7244 112.4114 116.109 110.4466 111.3191 103.5778 109.792 113.5274 109.8134 108.6098 87.855 117.7766 111.9979 116.7998 111.1596 109.746 114.5392 109.2764 106.8538 113.5825 104.7946 107.2245 116.4217 105.8072 109.6483 108.0262 110.202 106.1482 110.6545 111.0988 110.1122 107.3257 111.2823 106.256 121.8678 106.9658 106.0866 108.6198 106.355 105.92 111.0649 109.9407 108.3966 110.1103 109.8511 107.3891 115.7717 107.5166 109.2927 107.481 110.0003 106.3234 111.4376 110.0574 109.5942 110.1881 109.3102 106.1079 110.4239 110.8427 112.3364 107.6852 107.6369 107.7326 111.1477 111.1276 111.1741 107.8887 107.7773 107.559 111.1319 111.0945 110.9956 107.7838 107.8962 107.7859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 42 42 42 5 5 5 6 6 6 17 17 17 3 3 3 6 6 6 17 17 17 3 3 3 5 5 5 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 4 4 4 18 18 18 3 3 3 14 14 14 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 6 6 6 14 14 14 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 8 8 8 10 10 10 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 10 10 10 16 16 16 8 8 8 10 10 10 12 12 12 3 3 3 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 8 11 4 9 18 4 9 18 4 9 18 1 8 11 1 8 11 1 8 11 4 19 20 4 19 20 4 19 20 6 14 15 6 14 15 6 14 15 10 23 24 10 23 24 10 23 24 2 19 20 2 19 20 2 19 20 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 21 22 7 21 22 7 21 22 13 27 28 13 27 28 13 27 28 5 21 22 5 21 22 5 21 22 9 25 26 9 25 26 9 25 26 13 29 30 13 29 30 13 29 30 39 40 41 39 40 41 39 40 41 7 25 26 7 25 26 7 25 26 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 54.9003 177.2501 -66.9124 -153.1223 75.9189 -46.7329 -22.7809 -153.7397 83.6085 84.0173 -46.9415 -169.5932 112.3888 -4.0202 -125.8109 1.5637 -114.8453 123.364 -125.0764 118.5146 -3.2761 22.7572 142.1124 -89.2332 148.2284 -92.4163 36.238 -84.6172 34.7381 163.3924 22.5346 -90.4052 139.8341 144.0797 31.1399 -98.6209 -86.9104 160.1498 30.3891 -80.9518 159.9324 42.4923 169.9997 50.884 -66.5561 41.9938 -77.122 165.4379 -22.2869 -142.5222 90.5082 92.2482 -27.9871 -154.9566 -139.2214 100.5433 -26.4263 169.7268 -71.0224 49.5592 73.509 -167.2403 -46.6587 -57.928 61.3228 -178.0957 -48.9088 71.2607 -168.9687 50.131 170.3006 -69.9289 179.6135 -60.2169 59.5536 172.5207 52.5342 -61.5453 -66.6102 173.4032 59.3237 55.8485 -64.138 -178.2176 -171.0344 66.8461 -50.2643 66.2578 -55.8616 -172.972 -58.425 179.4555 62.3451 80.5811 -160.6308 -45.0745 -48.144 70.6441 -173.7996 -163.8486 -45.0606 70.4957 -52.9883 -178.6303 68.6365 73.5436 -52.0983 -164.8316 -169.7466 64.6115 -48.1218 44.7755 -75.3683 169.6239 -84.4774 155.3789 40.3711 160.2428 40.0991 -74.9088 -179.634 -59.6299 60.286 -57.7065 62.2976 -177.7865 63.2975 -176.6985 -56.7825 52.1912 177.0824 -69.3065 173.5626 -61.5461 52.0649 -70.575 54.3163 167.9273 57.0714 -65.4797 178.194 179.0922 56.5411 -59.7852 -62.837 174.6118 58.2855 -50.9439 71.5321 -172.232 69.2191 -168.3049 -52.069 -175.4271 -52.9511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.524939 4.488461 4.956940 6.383064 3.471194 6.025241 2.174804 2.889766 4.496284 3.521057 2.846609 1.110417 2.158204 6.946229 7.572675 2.549855 4.490930 5.146313 6.630396 6.367773 2.749111 3.894976 5.447685 4.410377 3.634320 4.261745 3.839845 2.667950 0.000000 5.362788 4.421344 4.504865 5.917608 3.992748 5.972431 2.196926 3.508796 3.561784 2.728937 3.517239 1.108715 2.189816 6.201501 7.118591 2.868627 4.201114 4.910249 6.599815 6.525479 3.880308 4.356818 4.347314 3.270160 2.422214 3.688612 4.359524 3.851042 1.776040 0.000000 4.244126 2.762391 3.395795 4.357233 2.847677 4.178959 2.991346 3.417881 3.014751 3.276733 2.191152 2.190886 1.106925 4.379597 5.818144 4.425633 2.069576 4.207043 4.518398 4.979964 4.066308 4.273339 3.998262 2.316364 3.563527 4.328688 2.512160 3.104428 3.078121 2.487539 0.000000 4.660125 4.070013 4.943192 5.969570 3.513504 5.497751 3.567456 3.956380 4.601664 4.412382 2.185621 2.180014 1.107502 6.075818 7.424274 4.653605 3.511400 5.578294 5.737359 6.158551 4.149229 5.018299 5.607993 4.003037 4.557537 5.430903 2.526061 2.511253 2.429153 2.540388 1.769774 0.000000 5.908580 3.790595 3.573100 2.191026 5.326264 2.965723 6.555780 6.252811 4.314211 5.814008 5.996271 6.936161 6.155120 1.106807 2.765962 7.983506 3.588280 4.342025 2.799437 3.784652 7.249230 6.177454 4.367616 4.187512 6.463452 6.175157 5.709026 7.051475 7.921393 7.249721 5.286644 6.913030 0.000000 6.195345 3.767242 2.978108 2.196303 5.271391 3.557331 5.742358 5.834993 3.129829 4.679466 5.937831 6.186243 5.707444 1.106739 2.799745 7.070779 3.547982 3.805472 3.858034 4.392928 6.920161 5.761075 2.877678 3.020127 5.139326 5.034733 5.923956 7.014078 7.258924 6.283278 4.756207 6.513931 1.787216 0.000000 5.196219 2.816464 2.834530 2.214055 4.273553 2.782423 5.285814 5.211927 3.212859 4.660349 4.636862 5.397054 4.537803 1.105401 3.509897 6.789596 2.214106 3.880690 2.775743 3.852790 6.197045 5.410448 3.552204 2.745258 5.203045 5.287663 4.399999 5.738642 6.401514 5.640433 3.587369 5.229922 1.785585 1.786619 0.000000 4.846662 3.688229 2.838668 2.194056 4.694927 2.856054 5.565934 4.901448 4.046130 4.895171 6.105778 6.705894 6.586906 3.502800 1.106016 6.513347 4.485160 2.409458 3.672258 2.525643 5.800944 4.174084 4.035227 4.818247 5.847611 4.568272 6.343652 6.864864 7.504185 7.248757 6.164227 7.650899 3.787127 3.817510 4.374977 0.000000 6.042105 4.210860 3.008583 2.195039 5.503506 3.598958 5.932077 5.702469 3.693266 4.856756 6.704266 6.937999 6.818722 2.793817 1.107650 6.950859 4.669387 3.026747 4.280116 3.782403 6.741777 5.142593 3.269056 4.323612 5.573202 4.635117 6.910669 7.615644 7.894211 7.231160 6.154162 7.834408 3.123146 2.606411 3.824252 1.789629 0.000000 5.729822 4.212383 3.591618 2.195485 5.534144 3.006641 6.704008 6.112651 4.727640 5.945229 6.726017 7.587391 7.166162 2.789086 1.107463 7.862266 4.674100 3.681534 3.343463 3.056853 7.060903 5.597129 4.632154 5.187542 6.799334 5.849896 6.694839 7.620000 8.479461 8.058161 6.541800 8.134414 2.564087 3.162077 3.804999 1.788210 1.787041 0.000000 5.852430 5.437923 5.064672 6.647260 4.806561 6.824340 2.213783 3.495615 4.236481 2.698718 5.020679 2.789061 4.312116 7.383896 7.409389 1.107182 5.740389 4.881037 7.729651 7.009007 3.640670 3.837128 4.737111 4.633858 2.447184 2.820781 6.090257 5.081121 2.855783 2.701238 4.725352 4.918703 8.458596 7.360773 7.186317 7.198800 7.405692 8.481833 0.000000 4.996126 4.962541 4.520071 6.036236 4.274564 6.112572 2.212914 2.749187 4.169504 2.738135 4.978151 3.499189 4.784596 7.090096 6.557398 1.106657 5.590237 3.974876 7.113769 6.034215 2.867343 2.623404 4.668345 4.895470 3.113577 2.323747 6.050095 5.014653 3.599162 3.877386 5.201066 5.618780 8.087062 7.177201 7.096423 6.113671 6.653835 7.617812 1.788575 0.000000 4.828120 5.190500 5.236082 6.775865 4.112726 6.544194 2.211055 2.752939 4.881221 3.478202 4.292613 2.731388 4.066143 7.703606 7.592804 1.105856 5.630671 4.939811 7.392948 6.560581 2.363947 3.226826 5.631542 5.290570 3.710029 3.601347 5.400379 4.019635 2.300169 3.240594 4.802273 4.645521 8.699663 7.928369 7.465273 7.235832 7.835870 8.597383 1.789207 1.787528 0.000000 0.991716 2.641765 3.979953 4.267365 2.027060 2.794687 4.620796 3.261796 5.129128 5.374610 2.705500 4.903802 4.159939 5.215649 5.234430 5.738254 3.207866 4.049183 2.950739 2.614943 3.422201 3.523474 6.084712 5.296964 6.351822 5.730971 2.601690 2.963121 5.168553 5.924410 4.429097 4.859893 5.606121 6.157577 4.991889 5.017356 6.182411 5.613523 6.707368 5.939616 5.736386 0.000000 0.7977144 0.4160583 0.3593730 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 209 209 209 210 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10497 LenP2D= 34903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.02D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 209 209 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.004411335167 -661.125151736546 -0.120740401379 -661.455019758977 -0.329868022431 -661.458636456119 -0.003616697142 -661.461862722855 -0.003226266736 -661.461927079314 -0.000064356459 -661.461940271420 -0.000013192106 -661.461916835661 0.000023435759 -661.461917418978 -0.000000583316 -661.461917459827 -0.000000040849 -661.461917577190 -0.000000117363 -661.461917580050 -0.000000002861 -661.461917580257 -0.000000000207 -661.461917580286 -0.000000000028 -661.461917580274 0.000000000011 -661.461917580 15 6.588670888099e+02 -4.089569529330e+03 1.493285135972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882457. IVT= 156434 IEndB= 156434 NGot= 4160749568 MDV= 3905698804 LenX= 3905698804 LenY= 3905653419 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01959087e-01 -1.72608516e-01 -7.02198344e-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 8 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 -0.008304935 0.014676321 0.035346822 -0.007553189 -0.003232275 0.026410691 -0.008805133 0.002116726 -0.043849724 0.012214675 -0.003931632 0.027960903 -0.003460547 -0.008395121 -0.013390549 -0.000115856 0.021267506 -0.019353868 -0.004222479 -0.007826999 0.003404532 -0.003340077 0.005687170 0.001759993 0.001893412 -0.010198029 0.007300575 -0.001928090 -0.002105328 -0.001451711 -0.005376672 -0.000819177 -0.001630965 -0.002219799 0.001875377 0.000958492 0.001345903 0.001538157 -0.005973198 0.001321136 -0.000571390 -0.007688429 0.009029425 -0.006057675 0.003470227 0.002780154 0.001896935 -0.000562651 0.003200728 -0.008617742 -0.003182052 -0.001295211 0.005280266 0.002454287 0.006026292 0.007376370 -0.002306272 -0.001681747 -0.004416327 0.003320582 -0.005327398 0.004390858 -0.001078098 0.006204039 -0.003365300 0.002369905 0.002367029 -0.010154704 -0.001768285 0.001501006 0.004770781 -0.006481480 -0.007066211 -0.003770294 -0.003349606 -0.000038970 -0.001627931 0.007248768 0.007374917 0.004931556 -0.003996667 -0.005494903 0.001448300 0.005541697 -0.006317768 0.001820163 0.004612227 -0.000840048 -0.007019206 -0.002569420 0.008358555 -0.002744521 -0.003498696 -0.003989363 0.002195283 -0.005875137 0.006324741 0.002794163 0.000532687 0.001217525 -0.006836214 -0.001229275 -0.005616313 0.003410491 -0.003907898 -0.003046748 0.001222804 0.005655469 0.002549453 -0.008107928 -0.001457053 0.007655300 0.002327347 -0.000561489 -0.002364918 -0.005701743 -0.003330262 0.002873958 -0.002746632 0.005703159 -0.004114542 0.005056212 0.000543994 0.008282671 0.012163383 -0.006102228 0.043849724 0.008338324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.481286695509 -661.481297131725 -0.000010436215 -661.481297152051 -0.000000020326 -661.481297244979 -0.000000092928 -661.481297255012 -0.000000010033 -661.481297256506 -0.000000001494 -661.481297256521 -0.000000000015 -661.481297256524 -0.000000000003 -661.481297257 8 6.578827595491e+02 -4.052024662633e+03 1.475117354265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882457. IVT= 156434 IEndB= 156434 NGot= 4160749568 MDV= 3905698804 LenX= 3905698804 LenY= 3905653419 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -18.742891 -9.942549 -9.906831 -9.905921 -9.888329 -9.887311 -9.886263 -9.885900 -9.884804 -9.884503 -9.884399 -9.884278 -9.878835 -9.877599 -9.875651 -9.874909 -0.909702 -0.779428 -0.749599 -0.703008 -0.678485 -0.663741 -0.644626 -0.611128 -0.602566 -0.584828 -0.558251 -0.531630 -0.529061 -0.504114 -0.464386 -0.450269 -0.431292 -0.415198 -0.404189 -0.401192 -0.394078 -0.381916 -0.377140 -0.365568 -0.356403 -0.354783 -0.348660 -0.342319 -0.334628 -0.326149 -0.320399 -0.316316 -0.311608 -0.305277 -0.299561 -0.296187 -0.282997 -0.277014 -0.271413 -0.264108 -0.256921 -0.248777 -0.242159 -0.240446 -0.237840 -0.200478 0.042015 0.064658 0.074603 0.081526 0.093870 0.103205 0.109402 0.111603 0.116499 0.123970 0.125730 0.129509 0.131828 0.137848 0.143777 0.146454 0.150710 0.153631 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13237 0.85938 0.94515 0.93354 1.24719 1.04568 1.13674 0.44249 0.29326 0.41427 1.17433 0.81394 0.72208 0.59739 0.85002 0.86355 0.90441 0.04283 0.05807 0.09980 1.17435 0.81394 0.71974 0.64451 0.85260 0.85762 0.89888 -0.01661 0.05372 0.15641 1.17442 0.81394 0.72385 0.51219 0.85324 0.83356 0.85781 -0.04655 0.01467 -0.12723 1.17451 0.81378 0.73888 0.53009 0.88821 0.78824 0.81273 0.02630 -0.01082 -0.01766 1.17434 0.81413 0.72114 0.69491 0.84519 0.87089 0.92261 0.14119 0.19765 0.27133 1.17442 0.81401 0.72310 0.50236 0.84936 0.84874 0.84911 -0.07022 -0.05101 -0.04399 1.17430 0.81401 0.72182 0.67638 0.90249 0.87619 0.88273 0.23487 0.11447 0.18562 1.17429 0.81413 0.72143 0.65847 0.86450 0.90228 0.89513 0.12026 0.14370 0.18478 1.17435 0.81410 0.72156 0.66383 0.86390 0.86883 0.90349 0.09275 0.18674 0.17531 1.17431 0.81411 0.72374 0.65827 0.90090 0.87759 0.87781 0.20088 0.16919 0.12784 1.17432 0.81415 0.72096 0.65974 0.88426 0.89108 0.87488 0.17438 0.14353 0.12146 1.17429 0.81420 0.72105 0.63947 0.90461 0.86679 0.88619 0.15858 0.08680 0.15972 1.17425 0.81426 0.72442 0.70922 0.91122 0.91735 0.87794 0.22785 0.23489 0.16303 1.17427 0.81424 0.72672 0.70922 0.90109 0.90917 0.89550 0.21184 0.22970 0.20625 1.17429 0.81420 0.72526 0.72337 0.88749 0.90945 0.89874 0.19718 0.23010 0.20994 0.52044 0.26189 0.51708 0.27218 0.51696 0.25927 0.51163 0.24670 0.51201 0.26833 0.51408 0.26885 0.51312 0.28739 0.51602 0.28697 0.51461 0.29031 0.51428 0.29911 0.51451 0.28528 0.51191 0.27579 0.51384 0.29881 0.51489 0.28592 0.51754 0.27866 0.51412 0.28786 0.51052 0.27778 0.51100 0.27716 0.51358 0.26707 0.51208 0.27098 0.51021 0.28023 0.51015 0.27756 0.51123 0.27814 0.51164 0.27312 0.51228 0.27312 0.49121 0.18128 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 O 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 -0.450077 -0.126411 -0.155162 0.390112 0.255739 -0.653387 0.404125 -0.582882 -0.478966 -0.464847 -0.524636 -0.458773 -0.411709 -0.754427 -0.778000 -0.770028 0.217672 0.210739 0.223771 0.241670 0.219664 0.217078 0.199490 0.197009 0.195086 0.186606 0.200218 0.212293 0.187356 0.199194 0.203802 0.198021 0.211700 0.211840 0.219350 0.216937 0.209557 0.212295 0.210628 0.215236 0.214600 0.327515 0.00000 1.94595854e-01 -2.07344804e-01 -6.64504830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4946 -0.5270 -1.6890 1.8371 -99.5990 -99.5557 -104.0478 2.2653 1.5003 -4.4251 1.4685 1.5118 -2.9803 2.2653 1.5003 -4.4251 -5.6988 20.3086 0.6805 8.7392 8.4413 0.1601 0.2180 -5.3509 -7.9332 2.7622 -2973.6873 -1184.0039 -780.1761 -9.8018 11.5121 21.6749 2.5696 29.8838 -14.0554 -702.0417 -637.4789 -356.2298 10.2309 20.2083 7.3515 0 -661.4812973 4.834E-9 4.342E-5 1.0917703,1.1240182,-2.2157885,1.6842157,1.1154189,-3.2899441 C01 [X(C15H26O1)] 0.1945959 -0.2073448 -0.6645048 @ -0.000043779 -0.000144785 -0.000102931 -0.000016831 -0.000003106 0.000128592 0.000024962 0.000002965 -0.000166557 -0.000060676 0.000028919 0.000052212 0.000054934 0.000142325 0.000196942 0.000035836 0.000006432 -0.000151951 -0.000019742 0.000000821 -0.000000700 0.000040148 0.000044336 0.000028628 0.000002864 -0.000050940 0.000041711 0.000008001 -0.000022126 -0.000020990 -0.000043671 -0.000026261 -0.000099190 -0.000032060 -0.000031182 -0.000006916 0.000009502 0.000077339 -0.000010170 0.000008061 -0.000023026 0.000030523 0.000053403 -0.000063680 0.000063616 -0.000005044 0.000017208 -0.000009578 0.000036041 0.000003219 -0.000008508 0.000001787 -0.000009181 0.000038588 -0.000001747 -0.000004523 0.000036495 -0.000006703 -0.000030586 0.000043271 -0.000000277 0.000001359 -0.000004355 0.000005637 -0.000037289 -0.000006265 -0.000012450 0.000020295 -0.000011812 -0.000015239 0.000021985 -0.000022767 -0.000026387 0.000012188 -0.000006130 0.000005166 0.000001144 -0.000000888 0.000024784 0.000025430 0.000026435 0.000003724 0.000011566 0.000022264 -0.000001916 0.000023417 0.000001544 0.000006522 0.000001082 0.000003622 -0.000026150 0.000014295 0.000003078 -0.000010999 0.000007032 0.000005299 0.000005536 0.000000107 -0.000014693 0.000002862 -0.000011321 -0.000016756 -0.000015675 0.000006790 -0.000011715 -0.000016408 -0.000012010 -0.000013196 -0.000009829 -0.000010339 -0.000022486 0.000000203 -0.000006269 -0.000018193 -0.000009792 -0.000000729 -0.000006334 0.000005815 -0.000005809 -0.000005542 -0.000003172 0.000012649 -0.000006057 0.000042759 0.000010257 0.000021862 196.15989999999994 AuxInfo=1/0/N:14,15,16,13,9,12,11,10,6,8,3,2,4,7,5,1/E:(1,2)/rA:42OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2s4;;s5s7;s3;s7s9;s5;s7;s11s12;s4;s4;s7;s2;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000094038 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:14,15,16,13,9,12,11,10,6,8,3,2,4,7,5,1/E:(1,2)/rA:42OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2s4;;s5s7;s3;s7s9;s5;s7;s11s12;s4;s4;s7;s2;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7202.inp" -scrdir="/scratch/" chk=000094038-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 000094038 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 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000058 0.014072 0.005045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.057300e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.5432254873 212 488 212 62 62 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 42 42 42 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 0 196.15989999999994 AuxInfo=1/0/N:14,15,16,13,9,12,11,10,6,8,3,2,4,7,5,1/E:(1,2)/rA:42OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2s4;;s5s7;s3;s7s9;s5;s7;s11s12;s4;s4;s7;s2;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.513211 0.000000 3.654318 1.552581 0.000000 4.267099 2.190692 1.586028 0.000000 1.489596 1.553821 2.682600 3.653760 0.000000 3.006931 1.569524 2.171601 1.588182 2.775569 0.000000 3.847919 3.256830 3.173968 4.734947 2.644823 4.693917 0.000000 2.386043 2.593387 2.936732 4.299309 1.546765 3.829177 1.564800 0.000000 4.702554 2.609898 1.530472 2.789141 3.420792 3.595904 2.739305 3.287088 0.000000 4.708521 3.318630 2.539010 4.070136 3.432790 4.560447 1.577243 2.643171 1.556737 0.000000 2.488073 2.540697 3.788005 4.714396 1.551341 3.841161 3.051138 2.516077 4.121951 4.059839 0.000000 4.309404 3.701735 4.030134 5.453883 3.007100 5.268222 1.565377 2.552702 3.447395 2.629377 2.558159 0.000000 3.857735 3.076884 3.879761 4.995941 2.556143 4.577781 2.636076 2.964521 3.614768 3.445768 1.549094 1.546888 0.000000 5.366251 3.026242 2.625616 1.543726 4.576334 2.602858 5.531918 5.371264 3.219713 4.733298 5.253008 5.930242 5.264083 0.000000 5.181409 3.537186 2.644978 1.537426 4.820325 2.652376 5.705632 5.214295 3.741185 4.887139 6.069861 6.673325 6.407166 2.530802 0.000000 4.843251 4.715398 4.483052 6.057440 3.928436 6.055940 1.558983 2.508704 3.970680 2.484735 4.311775 2.515178 3.917905 6.952785 6.816092 0.000000 3.262760 1.107435 2.156933 2.581583 2.166789 2.163900 3.613814 3.294329 2.737540 3.616932 2.453636 3.630063 2.666762 2.813162 4.096939 5.162834 0.000000 3.547513 2.183913 1.109887 2.171509 2.857304 2.582933 3.158809 2.701329 2.157329 2.620532 4.218689 4.352535 4.475065 3.508236 2.655812 4.190856 3.071108 0.000000 3.478181 2.302283 3.145716 2.307697 3.401821 1.104891 5.551810 4.682593 4.439923 5.488429 4.150473 5.901672 4.962217 2.771046 3.318223 6.972689 2.477903 3.677553 0.000000 2.743373 2.232025 2.673983 2.237981 2.979112 1.104481 4.948450 3.835704 4.195323 4.932391 4.272628 5.725906 5.202523 3.520502 2.741173 6.136510 3.089614 2.618221 1.806999 0.000000 2.487698 3.504686 4.027315 5.323044 2.134425 4.665240 2.179754 1.108632 4.362496 3.548585 2.724838 2.853248 3.347386 6.408502 6.204210 2.585416 4.150987 3.727675 5.427569 4.547989 0.000000 2.625003 2.836799 2.786838 4.059237 2.183449 3.725880 2.206456 1.106397 3.361530 2.793319 3.483728 3.518748 3.984300 5.341690 4.671631 2.832727 3.763194 2.147859 4.709343 3.494962 1.770724 0.000000 5.670381 3.539334 2.190364 3.056497 4.471451 4.227689 3.624476 4.246027 1.110054 2.164462 5.229743 4.405326 4.668744 3.320844 3.644023 4.622791 3.665397 2.627846 5.065640 4.786285 5.317492 4.135345 0.000000 5.004603 2.751678 2.176658 3.138991 3.613605 3.830192 3.120104 3.775069 1.108498 2.214698 3.920920 3.303148 3.161220 3.095886 4.333650 4.473115 2.417850 3.072275 4.456509 4.638631 4.787491 4.111790 1.774794 0.000000 5.700559 4.254650 3.489323 4.933235 4.358181 5.535725 2.177696 3.561534 2.181702 1.110264 4.710339 2.775295 3.769113 5.359079 5.749072 2.704428 4.348847 3.676179 6.403313 5.991558 4.332727 3.820121 2.488618 2.501738 0.000000 4.985742 3.837218 2.813188 4.265489 3.935598 4.848018 2.166443 2.912919 2.152242 1.111116 4.832251 3.530097 4.434725 5.143949 4.748252 2.544870 4.364405 2.468510 5.877651 5.013116 3.757567 2.649389 2.389843 3.085309 1.773139 0.000000 2.798134 2.747550 4.191646 4.779594 2.194106 3.743576 4.083922 3.488778 4.674788 4.909079 1.110238 3.520371 2.194311 5.120809 6.195888 5.407066 2.400788 4.762810 3.747397 4.282347 3.727329 4.342373 5.746964 4.324884 5.555925 5.708789 0.000000 2.640404 3.490905 4.690663 5.681257 2.172334 4.709254 3.382491 2.749111 5.010608 4.676036 1.107929 2.827139 2.189251 6.325628 6.954501 4.322187 3.544791 4.943727 5.018532 4.958552 2.489744 3.749200 6.117846 4.892943 5.285167 5.360786 1.787560 0.000000 4.524939 4.488461 4.956940 6.383064 3.471193 6.025242 2.174804 2.889766 4.496284 3.521057 2.846609 1.110417 2.158204 6.946229 7.572675 2.549855 4.490930 5.146313 6.630396 6.367774 2.749111 3.894976 5.447685 4.410377 3.634320 4.261745 3.839844 2.667950 0.000000 5.362788 4.421343 4.504864 5.917607 3.992747 5.972431 2.196926 3.508796 3.561783 2.728936 3.517239 1.108715 2.189816 6.201501 7.118591 2.868626 4.201114 4.910249 6.599814 6.525479 3.880308 4.356818 4.347313 3.270160 2.422213 3.688611 4.359524 3.851042 1.776041 0.000000 4.244127 2.762392 3.395795 4.357233 2.847677 4.178960 2.991346 3.417882 3.014751 3.276733 2.191152 2.190886 1.106925 4.379597 5.818144 4.425633 2.069576 4.207043 4.518398 4.979965 4.066308 4.273339 3.998263 2.316364 3.563527 4.328688 2.512161 3.104428 3.078121 2.487539 0.000000 4.660125 4.070012 4.943192 5.969570 3.513504 5.497751 3.567456 3.956380 4.601664 4.412381 2.185621 2.180014 1.107502 6.075818 7.424273 4.653605 3.511399 5.578293 5.737358 6.158551 4.149229 5.018299 5.607993 4.003037 4.557536 5.430903 2.526061 2.511253 2.429153 2.540389 1.769774 0.000000 5.908580 3.790595 3.573100 2.191026 5.326264 2.965723 6.555781 6.252812 4.314212 5.814008 5.996270 6.936161 6.155121 1.106808 2.765962 7.983506 3.588280 4.342025 2.799437 3.784652 7.249230 6.177454 4.367617 4.187512 6.463453 6.175157 5.709027 7.051474 7.921393 7.249720 5.286645 6.913030 0.000000 6.195346 3.767242 2.978108 2.196303 5.271391 3.557332 5.742359 5.834994 3.129830 4.679466 5.937831 6.186244 5.707445 1.106739 2.799745 7.070779 3.547982 3.805472 3.858035 4.392929 6.920162 5.761075 2.877679 3.020126 5.139327 5.034733 5.923957 7.014079 7.258924 6.283277 4.756207 6.513931 1.787216 0.000000 5.196220 2.816464 2.834529 2.214055 4.273553 2.782424 5.285814 5.211927 3.212859 4.660349 4.636862 5.397055 4.537803 1.105400 3.509896 6.789595 2.214106 3.880689 2.775743 3.852790 6.197046 5.410448 3.552204 2.745258 5.203045 5.287662 4.400000 5.738642 6.401514 5.640432 3.587369 5.229922 1.785585 1.786619 0.000000 4.846661 3.688229 2.838667 2.194056 4.694927 2.856053 5.565934 4.901448 4.046131 4.895171 6.105778 6.705894 6.586906 3.502801 1.106016 6.513346 4.485160 2.409457 3.672258 2.525642 5.800944 4.174083 4.035227 4.818246 5.847611 4.568271 6.343652 6.864864 7.504185 7.248756 6.164227 7.650899 3.787127 3.817511 4.374977 0.000000 6.042105 4.210859 3.008583 2.195039 5.503506 3.598959 5.932077 5.702469 3.693266 4.856755 6.704266 6.937999 6.818722 2.793817 1.107651 6.950858 4.669387 3.026746 4.280117 3.782403 6.741778 5.142593 3.269056 4.323611 5.573201 4.635116 6.910669 7.615644 7.894211 7.231159 6.154162 7.834408 3.123147 2.606411 3.824251 1.789630 0.000000 5.729822 4.212383 3.591618 2.195485 5.534145 3.006641 6.704008 6.112651 4.727641 5.945229 6.726016 7.587391 7.166162 2.789087 1.107463 7.862266 4.674101 3.681534 3.343463 3.056853 7.060903 5.597129 4.632154 5.187542 6.799334 5.849896 6.694839 7.620000 8.479461 8.058161 6.541801 8.134414 2.564087 3.162078 3.804999 1.788210 1.787042 0.000000 5.852430 5.437923 5.064671 6.647259 4.806560 6.824340 2.213783 3.495614 4.236481 2.698718 5.020679 2.789061 4.312115 7.383896 7.409388 1.107181 5.740389 4.881037 7.729651 7.009007 3.640670 3.837129 4.737111 4.633858 2.447184 2.820781 6.090257 5.081121 2.855784 2.701238 4.725352 4.918703 8.458596 7.360773 7.186317 7.198799 7.405692 8.481833 0.000000 4.996126 4.962540 4.520071 6.036235 4.274564 6.112573 2.212913 2.749186 4.169503 2.738136 4.978152 3.499189 4.784596 7.090096 6.557398 1.106658 5.590237 3.974876 7.113768 6.034215 2.867342 2.623404 4.668344 4.895470 3.113577 2.323746 6.050095 5.014654 3.599162 3.877386 5.201066 5.618781 8.087062 7.177201 7.096423 6.113670 6.653834 7.617812 1.788575 0.000000 4.828120 5.190500 5.236082 6.775865 4.112725 6.544194 2.211054 2.752939 4.881220 3.478202 4.292613 2.731388 4.066142 7.703606 7.592804 1.105857 5.630671 4.939812 7.392947 6.560581 2.363946 3.226826 5.631541 5.290569 3.710028 3.601347 5.400378 4.019634 2.300168 3.240593 4.802272 4.645521 8.699663 7.928369 7.465273 7.235832 7.835870 8.597384 1.789207 1.787529 0.000000 0.991716 2.641765 3.979953 4.267365 2.027061 2.794687 4.620796 3.261796 5.129128 5.374609 2.705500 4.903802 4.159939 5.215649 5.234429 5.738254 3.207866 4.049183 2.950738 2.614943 3.422202 3.523474 6.084712 5.296963 6.351822 5.730970 2.601689 2.963121 5.168553 5.924410 4.429097 4.859893 5.606121 6.157577 4.991889 5.017356 6.182410 5.613523 6.707368 5.939616 5.736386 0.000000 C15H26O 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 0 196.15989999999994 AuxInfo=1/0/N:14,15,16,13,9,12,11,10,6,8,3,2,4,7,5,1/E:(1,2)/rA:42OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2s4;;s5s7;s3;s7s9;s5;s7;s11s12;s4;s4;s7;s2;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7977144 0.4160583 0.3593730 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= 11026 NPrTT= 54370 LenC2= 10497 LenP2D= 34903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.02D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 209 209 209 209 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.055646683890 -661.167676176359 -0.112029492469 -661.473912289411 -0.306236113052 -661.477005351916 -0.003093062505 -661.481125350506 -0.004119998590 -661.481301247534 -0.000175897027 -661.481313757256 -0.000012509722 -661.481275280130 0.000038477126 -661.481275927529 -0.000000647399 -661.481275968983 -0.000000041454 -661.481276103864 -0.000000134881 -661.481276108632 -0.000000004768 -661.481276108855 -0.000000000223 -661.481276108898 -0.000000000043 -661.481276108877 0.000000000021 -661.481276109 15 6.578828663524e+02 -4.052024766451e+03 1.475117398503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 402653184 MDV= 147602484 LenX= 147602484 LenY= 147557099 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738104. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.30D-15 1.00D-09 XBig12= 1.41D+02 1.64D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 1.21D+01 2.86D-01. 126 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 2.44D-02 9.19D-03. 126 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 3.79D-06 1.48D-04. 52 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 3.18D-10 1.53D-06. 3 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 2.45D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 559 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.630 -2.711 152.447 0.317 1.230 139.111 254.355 -1.914 251.889 -0.353 -2.343 244.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3516.500S 2017-06-21T13:48:46.000+02:00 -18.74289 -9.94255 -9.90683 -9.90592 -9.88833 -9.88731 -9.88626 -9.88590 -9.88480 -9.88450 -9.88440 -9.88428 -9.87884 -9.87760 -9.87565 -9.87491 -0.90970 -0.77943 -0.74960 -0.70301 -0.67849 -0.66374 -0.64463 -0.61113 -0.60256 -0.58483 -0.55825 -0.53163 -0.52906 -0.50411 -0.46439 -0.45027 -0.43129 -0.41520 -0.40419 -0.40119 -0.39408 -0.38192 -0.37714 -0.36557 -0.35640 -0.35478 -0.34866 -0.34232 -0.33463 -0.32615 -0.32040 -0.31632 -0.31161 -0.30528 -0.29956 -0.29619 -0.28300 -0.27701 -0.27141 -0.26411 -0.25692 -0.24878 -0.24216 -0.24045 -0.23784 -0.20048 0.04201 0.06466 0.07460 0.08153 0.09387 0.10320 0.10940 0.11160 0.11650 0.12397 0.12573 0.12951 0.13183 0.13785 0.14378 0.14646 0.15071 0.15363 0.15700 0.16256 0.16506 0.16630 0.17615 0.17902 0.18749 0.18994 0.19409 0.20090 0.20628 0.20794 0.21019 0.21405 0.21897 0.22422 0.22955 0.23675 0.24266 0.24483 0.25185 0.26036 0.27118 0.27423 0.27458 0.28710 0.29050 0.29090 0.31041 0.31562 0.31856 0.33644 0.34478 0.35411 0.35574 0.36399 0.36744 0.38270 0.38695 0.39601 0.40171 0.40584 0.41820 0.42953 0.43648 0.44361 0.45704 0.46114 0.46380 0.47292 0.47776 0.48758 0.50501 0.52704 0.53349 0.55103 0.55344 0.56146 0.57249 0.58425 0.59929 0.61367 0.63316 0.64274 0.65877 0.68694 0.70510 0.72495 0.75455 0.78345 0.82233 0.83559 0.85298 0.86504 0.87773 0.89635 0.92668 0.94190 0.96950 0.97267 0.98553 0.99304 0.99858 1.00583 1.02850 1.04822 1.05507 1.06686 1.08075 1.09210 1.10510 1.12439 1.13253 1.13798 1.14915 1.16439 1.16938 1.17944 1.18515 1.19491 1.20551 1.21432 1.22322 1.26752 1.27255 1.29276 1.30781 1.33585 1.35821 1.40686 1.43572 1.45211 1.51941 1.55112 1.62383 1.82095 22.46838 22.53262 22.56411 22.61114 22.62440 22.63596 22.66309 22.66645 22.67322 22.68599 22.70500 22.72312 22.72563 22.73896 22.77325 41.59053 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 O 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 -0.450100 -0.126384 -0.155138 0.390132 0.255796 -0.653403 0.404108 -0.582829 -0.478927 -0.464764 -0.524613 -0.458822 -0.411667 -0.754469 -0.777986 -0.770048 0.217642 0.210709 0.223766 0.241665 0.219675 0.217041 0.199469 0.196987 0.195064 0.186574 0.200209 0.212298 0.187375 0.199191 0.203786 0.198007 0.211705 0.211848 0.219347 0.216932 0.209556 0.212288 0.210628 0.215239 0.214603 0.327509 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 O C C C C C C C C C C C C C C C -0.122591 0.091258 0.055570 0.390132 0.255796 -0.187972 0.404108 -0.146113 -0.082470 -0.083126 -0.112106 -0.072256 -0.009874 -0.111568 -0.139210 -0.129578 0.00000 -2.05229401e-01 -2.14614181e-01 6.59034881e-01 1.75630293e+02 -2.71099208e+00 1.52446607e+02 3.16697651e-01 1.23039463e+00 1.39110781e+02 -22.5399 -18.2770 0.0004 0.0004 0.0006 10.9299 79.2490 85.4092 146.5018 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.0571 85.3937 146.4910 166.3143 202.9593 212.7321 226.2503 232.1444 239.5140 253.9044 261.7830 267.7557 281.8088 310.7379 321.9057 330.9821 369.6861 373.4548 386.8210 406.0852 430.5858 451.7735 457.2175 492.4781 521.3454 531.9289 569.6439 593.6733 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