Gaussian 09 GINC-KIMIK2025 CBGUSER 000092698 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:18,12,6,4,24,9,5,22,23,8,11,7,20,21,10,15,16,17,13,19,14,2,3,1/E:(8,9)(13,14)(17,18)(22,23)/CRV:5.3,8.3,9.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:54ON2N2CCCCCCCCCC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s8;s8;s9;s6;s7;s2s3s10;s1s11;s2s13;s3s13;s12;s1;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29758.inp" -scrdir="/scratch/" chk=000092698.chk nprocshared=4 mem=7GB #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 000092698 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 15 19 14 16 14 17 5 6 25 26 7 27 28 12 29 30 13 31 32 9 10 33 34 11 35 36 14 37 38 15 39 40 18 41 42 16 17 43 44 45 46 47 48 49 20 21 22 50 23 51 24 52 24 53 54 1.4209 1.3707 1.3466 1.3492 1.3466 1.3492 1.5299 1.5296 1.0969 1.0967 1.5302 1.0974 1.0975 1.5286 1.0968 1.0969 1.5073 1.0974 1.0973 1.5295 1.5362 1.0974 1.0976 1.5271 1.0968 1.0966 1.4914 1.097 1.0971 1.5221 1.0973 1.0972 1.5203 1.0962 1.0963 1.38 1.3799 1.0978 1.0963 1.0854 1.0853 1.0944 1.0947 1.0948 1.3949 1.3949 1.3949 1.086 1.3949 1.0866 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 15 14 14 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 12 12 29 5 5 5 13 13 31 9 9 9 10 10 33 8 8 8 11 11 35 8 8 8 14 14 37 9 9 9 15 15 39 6 6 6 18 18 41 7 7 16 2 2 3 1 1 1 11 11 43 2 2 13 3 3 13 12 12 12 47 47 48 1 1 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 16 17 6 25 26 25 26 26 7 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 18 41 42 41 42 42 16 17 17 3 10 10 11 43 44 43 44 44 13 45 45 13 46 46 47 48 49 48 49 49 20 21 21 22 50 50 23 51 51 24 52 52 24 53 53 23 54 54 116.8264 114.955 114.9609 111.3147 109.47 109.647 109.5116 109.6262 107.1789 111.2567 109.4387 109.6463 109.944 109.7336 106.714 111.335 109.6325 109.5146 109.6477 109.4877 107.1283 111.6822 110.1833 110.1883 109.2121 109.3422 106.0698 111.7929 109.6473 109.4728 109.4901 109.6446 106.6582 111.3486 109.4391 109.5736 109.6678 109.5617 107.1555 112.2451 109.6983 109.6912 109.3631 109.2109 106.4628 111.6601 110.2094 110.2801 109.4309 109.2368 105.8516 111.4799 109.8445 109.8869 109.241 109.0633 107.2238 122.1719 122.1892 115.6389 126.9471 116.5277 116.5252 108.8703 111.6422 109.1139 107.7518 110.0599 109.3868 123.751 114.8063 121.4427 123.7471 114.8087 121.4441 110.2567 110.9907 111.0125 108.0866 108.084 108.3044 120.0073 119.9987 119.994 120.0082 122.3305 117.6393 119.9998 120.3178 119.6824 119.9926 120.0351 119.971 119.9978 120.0034 119.9988 120.0076 119.996 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 15 15 16 16 14 14 17 17 14 14 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 10 10 10 33 33 33 34 34 34 9 9 9 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 8 8 37 37 38 38 9 9 9 39 39 39 40 40 40 6 6 6 41 41 41 42 42 42 7 7 17 17 7 7 16 16 1 1 21 21 1 1 20 20 19 19 50 50 19 19 51 51 20 20 52 52 21 21 53 53 1 1 1 1 1 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 15 15 15 19 19 14 14 16 16 14 14 17 17 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 11 43 44 20 21 3 10 13 45 2 10 13 46 7 27 28 7 27 28 7 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 18 41 42 18 41 42 18 41 42 16 17 16 17 16 17 11 35 36 11 35 36 11 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 2 3 2 3 2 3 1 43 44 1 43 44 1 43 44 47 48 49 47 48 49 47 48 49 2 45 2 45 3 46 3 46 22 50 22 50 23 51 23 51 24 52 24 52 24 53 24 53 23 54 23 54 22 54 22 54 -150.8211 -31.9875 89.0408 -30.0117 150.0267 -0.0071 179.9798 0.0073 179.9042 -0.0032 -179.99 0.0142 -179.8909 178.6255 -59.6783 57.0537 57.4135 179.1097 -64.1583 -59.8993 61.7969 178.5289 -178.6405 59.8537 -57.4154 -57.4529 -178.9587 63.7722 59.8722 -61.6336 -178.9027 178.5319 56.9686 -59.7358 57.1303 -64.4331 178.8626 -59.9472 178.4895 61.7851 178.6146 -60.1529 57.5775 -59.8885 61.344 179.0743 57.3738 178.6062 -63.6634 -90.0013 89.9701 32.1219 -147.9066 147.7794 -32.2491 178.6457 -59.9449 57.279 57.0258 178.4352 -64.3409 -59.6591 61.7503 178.9742 178.3903 -59.8127 56.7919 -59.8992 61.8978 178.5024 56.7941 178.5912 -64.8043 178.2679 -59.8873 56.6209 56.9919 178.8367 -64.6551 -60.3585 61.4863 177.9946 90.0104 -90.0013 -31.9777 148.0105 -148.1169 31.8713 179.3638 58.121 -61.0848 57.0711 -64.1716 176.6225 -58.3883 -179.631 61.1631 179.9182 60.1798 -60.3327 58.335 -61.4034 178.0841 -58.5651 -178.3035 61.184 179.9755 0.0852 0.0024 -179.888 -179.9871 -0.0881 -0.0139 179.8851 -179.9641 -1.7098 -0.0025 178.2518 179.9744 -0.0444 0.0128 179.9941 -0.0015 179.5991 -178.3365 1.2642 -0.019 -179.9788 179.9996 0.0398 -0.0047 179.9017 -179.6056 0.3008 0.015 -179.8914 179.9747 0.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 13552 LenP2D= 41326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.52D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00215 0.00306 0.00357 0.00372 0.00378 0.00383 0.00388 0.00426 0.00497 0.00586 0.00783 0.01638 0.01944 0.02154 0.02156 0.02156 0.02157 0.02158 0.02162 0.02170 0.02204 0.02238 0.02280 0.02363 0.02375 0.02609 0.03297 0.03444 0.03480 0.03498 0.03553 0.03559 0.03569 0.03600 0.03701 0.04145 0.04310 0.04757 0.04827 0.04835 0.04861 0.04869 0.04902 0.04931 0.05382 0.05524 0.05549 0.05589 0.05610 0.05747 0.08205 0.08277 0.08289 0.08322 0.08437 0.08445 0.08472 0.09160 0.09345 0.11037 0.12086 0.12136 0.12171 0.12203 0.12271 0.12284 0.12289 0.12700 0.12884 0.13691 0.15298 0.15954 0.15994 0.16000 0.16001 0.16001 0.16007 0.16022 0.16047 0.16314 0.21305 0.21900 0.21904 0.21917 0.21930 0.21945 0.21990 0.22143 0.22205 0.22234 0.22674 0.23103 0.23172 0.23491 0.23851 0.24374 0.24952 0.25215 0.25669 0.28351 0.29135 0.29387 0.29492 0.29511 0.29658 0.29724 0.30167 0.30297 0.30781 0.31546 0.33642 0.33911 0.33954 0.33964 0.33970 0.33974 0.33976 0.33986 0.33990 0.33999 0.34010 0.34026 0.34030 0.34039 0.34042 0.34050 0.34066 0.34098 0.34102 0.34237 0.34270 0.34298 0.34354 0.34810 0.35227 0.35257 0.35282 0.35303 0.35360 0.35456 0.35786 0.39566 0.42267 0.42970 0.46232 0.46399 0.46545 0.46775 0.47735 0.47743 0.51549 0.52241 0.55668 0.56462 0.56654 RFO step: Lambda=-5.49691359D-09. 1 2 3 0.00116800 0.00000107 0.00000000 0.00000051 0.00000000 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 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 2.78664 2.65350 2.59475 2.57853 2.59500 2.57914 2.91835 2.92062 2.09815 2.09814 2.93958 2.09489 2.09524 2.92142 2.09760 2.09773 2.86209 2.09358 2.09400 2.91846 2.93667 2.09378 2.09393 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2.86212 2.09357 2.09401 2.91847 2.93663 2.09377 2.09394 2.92097 2.09761 2.09774 2.85264 2.08820 2.08715 2.89171 2.09167 2.09147 2.91756 2.09622 2.09616 2.67986 2.68010 2.09875 2.09874 2.07468 2.07464 2.08910 2.09081 2.09084 2.67989 2.68011 2.67388 2.06727 2.66117 2.06832 2.66787 2.07142 2.67873 2.07091 2.06930 2.05819 2.03994 2.03948 1.97639 1.90795 1.90683 1.90726 1.90706 1.85438 1.96229 1.91565 1.91557 1.90554 1.90586 1.85584 1.97417 1.90947 1.90973 1.90607 1.90614 1.85443 1.97018 1.89890 1.89719 1.91483 1.91716 1.86233 1.95850 1.91368 1.91504 1.90157 1.90408 1.86874 1.96245 1.90653 1.90392 1.91498 1.91417 1.85886 1.94990 1.90486 1.91081 1.89683 1.89767 1.90322 1.95610 1.92010 1.92098 1.89809 1.90031 1.86585 1.97180 1.90483 1.90531 1.91155 1.91191 1.85474 2.13879 2.13798 2.00618 2.17446 2.05161 2.05688 1.86854 1.91300 1.91316 1.93596 1.93794 1.89513 2.15311 2.02427 2.10577 2.15319 2.02342 2.10653 1.94582 1.93737 1.93807 1.88101 1.88081 1.87795 2.17255 2.01276 2.09787 2.08188 2.11491 2.08639 2.09079 2.06978 2.12262 2.11017 2.07903 2.09399 2.10428 2.08372 2.09519 2.08137 2.10092 2.10089 -3.13057 -1.02941 1.04900 -0.00577 3.13538 0.00199 -3.11604 0.00013 -3.13227 -0.00180 3.11616 -0.00053 3.13119 3.13648 -1.02210 1.01151 1.00559 3.13020 -1.11937 -1.01690 1.10771 3.14132 3.13338 1.00444 -1.02059 -1.01854 3.13570 1.11068 1.00370 -1.12525 3.13291 3.13624 1.00637 -1.01532 1.00589 -1.12398 3.13751 -1.01647 3.13685 1.11515 3.14009 -1.01207 1.00828 -1.01225 1.11877 3.13912 1.00887 3.13988 -1.12295 -1.63600 1.48060 0.48489 -2.68169 2.52682 -0.63976 -3.13979 -1.00949 1.01595 1.02776 -3.12512 -1.09968 -1.02002 1.11028 3.13572 -3.11786 -1.01975 1.06220 -0.99529 1.10282 -3.09841 1.03929 3.13739 -1.06384 -3.12517 -1.01111 1.04051 1.03251 -3.13661 -1.08499 -1.00356 1.11050 -3.12106 1.50563 -1.61402 -0.59718 2.56635 -2.66678 0.49676 3.13601 1.04956 -1.05940 1.00930 -1.07715 3.09707 -1.01783 -3.10428 1.06995 3.13794 1.04061 -1.04769 1.01070 -1.08664 3.10825 -1.01713 -3.11446 1.08042 3.11620 -0.03499 -0.00215 3.12984 -3.11600 0.03592 0.00236 -3.12891 3.14054 -0.00135 -0.00059 3.14070 -3.14063 0.00038 0.00054 3.14155 0.00021 -3.14145 -3.14109 0.00044 -0.00012 3.14119 -3.14111 0.00020 0.00021 -3.14150 -3.14131 0.00016 -0.00026 3.14145 -3.14156 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.008280 0.001168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.899067e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 15 19 14 16 14 17 5 6 25 26 7 27 28 12 29 30 13 31 32 9 10 33 34 11 35 36 14 37 38 15 39 40 18 41 42 16 17 43 44 45 46 47 48 49 20 21 22 50 23 51 24 52 24 53 54 1.4746 1.4042 1.3731 1.3645 1.3732 1.3648 1.5443 1.5455 1.1103 1.1103 1.5556 1.1086 1.1088 1.5459 1.11 1.1101 1.5146 1.1079 1.1081 1.5444 1.554 1.108 1.1081 1.5457 1.11 1.1101 1.5095 1.105 1.1045 1.5302 1.1069 1.1068 1.5439 1.1093 1.1092 1.4181 1.4183 1.1106 1.1106 1.0979 1.0979 1.1055 1.1064 1.1064 1.4181 1.4182 1.415 1.094 1.4082 1.0945 1.4118 1.0961 1.4175 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 15 14 14 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 12 12 29 5 5 5 13 13 31 9 9 9 10 10 33 8 8 8 11 11 35 8 8 8 14 14 37 9 9 9 15 15 39 6 6 6 18 18 41 7 7 16 2 2 3 1 1 1 11 11 43 2 2 13 3 3 13 12 12 12 47 47 48 1 1 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 16 17 6 25 26 25 26 26 7 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 18 41 42 41 42 42 16 17 17 3 10 10 11 43 44 43 44 44 13 45 45 13 46 46 47 48 49 48 49 49 20 21 21 22 50 50 23 51 51 24 52 52 24 53 53 23 54 54 117.9255 116.8801 116.8542 113.2399 109.3174 109.2528 109.2787 109.266 106.2472 112.4296 109.7596 109.7557 109.178 109.1981 106.3318 113.1116 109.4045 109.4202 109.2099 109.2137 106.2498 112.8836 108.7963 108.7005 109.7127 109.8463 106.7041 112.2128 109.6467 109.7244 108.9527 109.0936 107.0714 112.4399 109.235 109.088 109.7228 109.6714 106.5049 111.7194 109.1418 109.4787 108.6809 108.7292 109.0487 112.0767 110.0132 110.0646 108.7493 108.8821 106.9055 112.9762 109.1389 109.1668 109.5241 109.5443 106.2681 122.5438 122.4972 114.9449 124.5874 117.5497 117.8497 107.0592 109.6095 109.615 110.9211 111.036 108.5826 123.3643 115.9829 120.6507 123.3688 115.9337 120.695 111.4873 111.0029 111.0439 107.7737 107.7622 107.5982 124.4764 115.3223 120.2013 119.2823 121.174 119.5437 119.7922 118.5884 121.6193 120.9031 119.1212 119.9757 120.566 119.389 120.0451 119.2551 120.3724 120.3725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 15 15 16 16 14 14 17 17 14 14 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 10 10 10 33 33 33 34 34 34 9 9 9 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 8 8 37 37 38 38 9 9 9 39 39 39 40 40 40 6 6 6 41 41 41 42 42 42 7 7 17 17 7 7 16 16 1 1 21 21 1 1 20 20 19 19 50 50 19 19 51 51 20 20 52 52 21 21 53 1 1 1 1 1 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 15 15 15 19 19 14 14 16 16 14 14 17 17 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 11 43 44 20 21 3 10 13 45 2 10 13 46 7 27 28 7 27 28 7 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 18 41 42 18 41 42 18 41 42 16 17 16 17 16 17 11 35 36 11 35 36 11 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 2 3 2 3 2 3 1 43 44 1 43 44 1 43 44 47 48 49 47 48 49 47 48 49 2 45 2 45 3 46 3 46 22 50 22 50 23 51 23 51 24 52 24 52 24 53 24 53 23 54 23 54 22 54 22 -179.3628 -58.9758 60.1088 -0.3329 179.6415 0.1126 -178.5364 0.0153 -179.4682 -0.1089 178.5364 -0.023 179.4023 179.7062 -58.5647 57.9541 57.614 179.3431 -64.138 -58.2648 63.4643 179.9832 179.516 57.5366 -58.4883 -58.3702 179.6503 63.6255 57.4943 -64.4852 179.49 179.6911 57.6586 -58.1744 57.6316 -64.4009 179.7661 -58.2403 179.7272 63.8942 179.9176 -57.9837 57.7731 -57.994 64.1047 179.8614 57.8063 179.905 -64.3382 -93.7275 84.8408 27.7882 -153.6436 144.7839 -36.6479 -179.918 -57.8583 58.1909 58.8641 -179.0762 -63.0269 -58.4673 63.5925 179.6417 -178.6483 -58.4354 60.8536 -57.0326 63.1803 -177.5307 59.54 179.753 -60.9581 -179.1285 -58.0055 59.5439 59.0887 -179.7882 -62.2388 -57.5695 63.5536 -178.897 86.3061 -92.436 -34.1765 147.0814 -152.7589 28.499 179.6215 60.0743 -60.7592 57.7724 -61.7747 177.3918 -58.3731 -177.9202 61.2463 179.7851 59.617 -60.0336 57.9027 -62.2654 178.084 -58.2822 -178.4503 61.899 178.5389 -2.0008 -0.1293 179.3309 -178.5356 2.0655 0.1334 -179.2656 179.9401 -0.0761 -0.0332 179.9507 -179.9449 0.0217 0.0307 179.9973 0.0123 -179.9924 -179.9718 0.0236 -0.0071 179.9771 -179.9727 0.0116 0.011 -179.9956 -179.9844 0.0091 -0.0136 179.9929 -179.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:18,12,6,4,24,9,5,22,23,8,11,7,20,21,10,15,16,17,13,19,14,2,3,1/E:(8,9)(13,14)(17,18)(22,23)/CRV:5.3,8.3,9.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:54ON2N2CCCCCCCCCC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s8;s8;s9;s6;s7;s2s3s10;s1s11;s2s13;s3s13;s12;s1;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4761516 0.0428522 0.0401636 -9.94355 -9.94353 -9.94068 -9.92498 -9.90818 -9.89794 -9.89785 -9.89779 -9.89371 -9.89333 -9.89059 -9.89017 -9.88784 -9.88645 -9.88619 -9.88583 -9.88562 -9.88367 -9.87603 -0.98107 -0.92443 -0.82468 -0.77741 -0.76841 -0.73992 -0.73173 -0.70793 -0.69142 -0.67713 -0.66774 -0.64713 -0.62275 -0.60679 -0.59025 -0.56757 -0.55169 -0.54052 -0.53175 -0.52210 -0.52165 -0.52061 -0.48535 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0.00523 -0.02274 -0.00171 0.01893 -0.00274 0.05786 0.01460 0.03320 -0.00408 0.06986 0.00623 -0.05505 -0.01357 0.01160 0.04624 0.02854 0.08268 0.09447 0.06455 0.04785 0.01205 0.01483 0.01444 0.03975 -0.01712 -0.01247 0.00561 -0.01452 -0.02167 -0.02539 -0.03324 0.00026 0.08813 0.06590 0.00730 0.08771 0.05862 -0.12405 0.00593 -0.05387 -0.02381 0.01361 0.02272 -0.00181 -0.05173 -0.02290 0.00621 0.00527 -0.02379 0.00536 0.00623 -0.03389 -0.03034 0.00741 -0.00028 -0.03771 0.55876 0.18630 0.57122 0.09782 -0.21629 0.02760 -0.20953 -0.10415 -0.13412 -0.12276 0.30118 -0.71851 0.00451 0.00152 0.07653 -0.15038 -0.61149 -0.23216 -0.11770 0.15144 0.05329 0.11829 0.00798 0.19023 0.56581 0.33476 0.23597 -0.01120 0.02230 -0.00001 0.00055 -0.00002 -0.01071 0.00898 -0.00012 0.00000 0.00020 -0.00121 0.00009 0.00655 -0.00100 -0.00030 -0.00070 -0.00046 -0.00007 0.00030 0.00011 -0.00003 0.01183 -0.00014 -0.00005 -0.00076 0.00053 -0.00001 -0.00002 0.00012 -0.00093 0.00001 0.00002 0.00036 -0.00001 0.00001 0.00199 0.00203 -0.00001 -0.00033 -0.00047 0.00199 0.00001 0.00006 0.00010 0.00001 0.00000 0.00029 0.00006 0.00000 -0.01105 -0.00020 0.00010 -0.00295 0.00015 -0.00014 -0.00008 -0.00037 0.00141 0.00166 -0.00590 0.00545 0.00618 0.00005 0.00492 0.00455 -0.00155 -0.00492 0.00051 -0.00328 0.00475 -0.00036 0.00269 -0.03104 -0.00611 -0.02045 -0.00547 -0.08805 0.02412 -0.00146 0.00096 -0.01179 -0.00015 0.04573 -0.00889 -0.00655 -0.00162 -0.02470 0.00840 -0.00022 0.01900 0.00273 0.00563 -0.06020 0.02621 0.00009 -0.17670 0.02699 -0.05646 -0.03517 -0.02625 -0.01265 0.00896 -0.00282 -0.00592 -0.00050 -0.00974 0.00221 0.01423 -0.00437 -0.00044 0.00145 0.00058 0.00003 0.00491 0.00019 -0.00047 0.00160 -0.01242 -0.02970 -0.13941 0.06527 -0.16555 0.17923 0.05691 -0.19384 0.16253 0.11901 -0.29908 0.08799 -0.48299 0.03468 -0.10260 0.04668 -0.46458 0.26643 0.22447 0.08689 -0.05882 -0.19997 -0.05936 0.14288 -0.29642 0.36416 -0.13566 0.35594 -0.20547 0.11499 0.14700 -0.12765 0.00431 -0.11170 -0.03175 -0.00458 0.19259 0.07843 0.11637 0.08092 0.48261 -0.27657 0.42747 0.25662 -0.16507 0.03907 0.01702 -0.20145 -0.27527 0.27006 0.31713 0.13565 0.07989 0.00595 -0.01203 -0.05190 0.35323 1.04036 0.19862 0.03755 0.28809 -0.11197 -0.28140 0.05401 -0.09574 0.12127 0.01309 0.14304 -0.15490 0.05854 0.21671 -0.09693 -0.28106 -0.49839 0.05061 1.61221 -0.15286 -0.95401 1.79245 0.86665 -1.14879 -0.81203 -0.20997 -0.34213 -0.15317 0.19559 -0.20257 0.04142 -0.25425 -0.16028 -0.07159 -0.55728 0.06972 0.14833 -0.21687 0.03793 0.33916 0.07964 0.34535 -0.10125 0.03259 -0.13664 -0.30628 0.24834 0.04746 0.20862 0.53901 0.17046 -0.11220 0.61054 -0.25692 -2.42216 -0.68922 0.33273 0.84797 0.48908 2.37752 0.48244 -0.37131 0.89158 0.59393 0.37327 -0.10143 -0.04549 0.12046 0.08828 0.33380 -0.53709 -0.40450 -0.16765 0.20062 0.13845 0.21507 0.10699 0.01070 -0.53515 -0.11404 0.73670 0.01195 0.75829 0.46326 -0.14997 0.28268 0.11761 -0.73058 -0.13994 0.13063 0.21757 0.15286 0.20478 -0.05920 0.12013 0.01846 -0.03213 -0.00391 0.13936 -1.39038 -0.43261 -1.29970 -0.28926 0.66644 -0.08843 0.79449 0.24825 0.23034 0.48809 -1.05329 2.54207 -0.01746 -0.01037 -0.36824 0.56712 2.12465 0.73066 0.38332 -0.53305 -0.14826 -0.34161 -0.03062 -0.59256 -1.76213 -1.06333 -0.75596 -0.43615 -0.07529 -0.00169 -0.01785 0.00020 0.10783 -0.10264 -0.00074 -0.00019 -0.00271 0.01712 -0.00082 -0.01237 0.00654 0.00118 -0.00579 -0.00460 -0.00088 -0.00167 0.00304 0.00026 -0.03735 0.00125 -0.00014 -0.03719 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 3.5020 -0.4825 0.5360 3.5754 -122.4095 -145.7413 -150.6643 7.1279 -3.8222 3.2562 17.1955 -6.1363 -11.0592 7.1279 -3.8222 3.2562 21.2277 -7.2579 -1.8359 -71.2748 -60.0985 53.3770 2.9852 -1.9663 8.9201 -21.4447 -30268.2065 -2744.3828 -547.3613 -274.8203 -471.2807 -434.4198 18.3460 49.8294 -6.6523 -5619.4888 -5507.4494 -562.8201 205.2405 -29.0444 -66.2525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:18,12,6,4,24,9,5,22,23,8,11,7,20,21,10,15,16,17,13,19,14,2,3,1/E:(8,9)(13,14)(17,18)(22,23)/CRV:5.3,8.3,9.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:54ON2N2CCCCCCCCCC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s8;s8;s9;s6;s7;s2s3s10;s1s11;s2s13;s3s13;s12;s1;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4406768 0.0414086 0.0384499 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= 263 263 263 263 263 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 13332 LenP2D= 40600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.82D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 260 260 260 260 260 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1001.07582424390 -1001.25969196611 -0.183867722205 -1001.55137406518 -0.291682099068 -1001.55434365579 -0.002969590610 -1001.56673974037 -0.012396084589 -1001.56766146400 -0.000921723627 -1001.56770124671 -0.000039782710 -1001.56770662626 -0.000005379549 -1001.56769365568 0.000012970583 -1001.56769651897 -0.000002863291 -1001.56769579622 0.000000722750 -1001.56769672685 -0.000000930630 -1001.56769673814 -0.000000011290 -1001.56769673872 -0.000000000583 -1001.56769673880 -0.000000000073 -1001.56769673884 -0.000000000041 -1001.56769674 16 9.979430264768e+02 -5.835562012191e+03 2.082376915370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. 1.37777479e+00 -1.89830886e-01 2.10871489e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009563709 0.032025584 -0.001702988 0.000864614 0.003081181 0.012672512 0.002357904 -0.000386593 -0.012830529 -0.007363802 0.006058199 -0.002100437 0.006295983 -0.002541931 0.001308301 0.006816954 -0.007691232 0.001625624 -0.008635298 -0.004768536 0.000451286 -0.000450087 -0.002297674 0.000285310 0.001886278 0.004686011 -0.000806320 -0.006991526 -0.006458206 0.000201108 -0.001222269 0.003170662 -0.003833541 -0.003267023 0.004337414 -0.000905065 0.030400017 0.001236328 0.001556845 -0.031790658 -0.009551948 -0.000469485 0.019802885 -0.015192889 -0.000304488 -0.005131237 0.004745446 0.028293307 -0.001648294 -0.003180772 -0.028913320 0.005885408 0.003210763 0.000110135 -0.005305984 -0.006193305 -0.001031860 -0.009502336 -0.016783726 -0.001178859 0.005724384 0.016964620 -0.000154064 -0.004815655 -0.005112171 0.000361559 -0.001497223 0.006637751 0.000791371 -0.016037290 -0.000837817 0.005869583 0.004342729 -0.004494585 -0.004827893 0.003122456 -0.002801537 0.006706312 -0.004170423 0.003195041 0.004564026 -0.002949778 0.001918942 -0.005899890 -0.003827628 0.004786378 0.004805892 -0.003019351 0.002867426 -0.006647683 0.003053554 -0.000245486 0.006252713 0.003795831 -0.001833023 -0.005476105 0.001492801 0.003981411 0.005601076 0.002490206 0.002326831 -0.006012439 -0.001158461 -0.005880723 -0.005626476 -0.002096815 -0.004732802 0.006559691 -0.000937985 0.000262738 0.006291658 -0.000250982 -0.001444495 -0.006236426 -0.000510830 0.003250549 0.005740459 0.002154670 0.002458667 -0.006052841 0.002579765 -0.003832961 0.006594238 0.003178981 -0.005954476 -0.004377963 -0.006262534 -0.003933846 0.004969717 -0.000796024 -0.008485037 -0.005546440 0.005746575 0.001453876 0.007077780 0.006581239 -0.000427961 -0.006505602 0.007046671 0.004190400 -0.000247150 -0.003082128 0.005095520 0.004252523 -0.002269223 0.003074257 -0.006139619 0.005178014 -0.003389787 -0.002265887 0.005627932 0.003057848 -0.001045199 -0.003197661 -0.005613208 -0.000275249 -0.001668447 0.005818170 0.002086234 -0.006132612 0.000174719 0.002384556 0.032025584 0.007556451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1001.58827965103 -1001.58829521534 -0.000015564310 -1001.58829518036 0.000000034977 -1001.58829529003 -0.000000109669 -1001.58829529737 -0.000000007341 -1001.58829529977 -0.000000002395 -1001.58829529981 -0.000000000046 -1001.58829529985 -0.000000000040 -1001.58829530 8 9.963458957012e+02 -5.772282421180e+03 2.051734716841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782907 -14.006796 -14.006676 -9.970586 -9.957731 -9.950367 -9.950358 -9.949005 -9.933192 -9.914153 -9.903597 -9.903420 -9.902008 -9.900706 -9.896667 -9.896525 -9.896104 -9.895482 -9.894517 -9.893949 -9.893752 -9.892511 -9.892276 -9.882444 -0.958893 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1.005981 1.014877 1.023063 1.027529 1.046032 1.060379 1.071084 1.081353 1.093160 1.095071 1.102642 1.122204 1.135537 1.146607 1.149268 1.151819 1.156047 1.166737 1.171474 1.182308 1.187748 1.195266 1.216076 1.260293 1.266018 1.283543 1.293511 1.295237 1.313862 1.379184 1.420364 1.462736 1.488611 1.497156 1.503966 1.526108 1.806131 22.284582 22.390599 22.461471 22.506393 22.530684 22.535679 22.559217 22.575660 22.576923 22.585283 22.619612 22.636113 22.646681 22.650986 22.668314 22.672812 22.675885 22.681714 22.681908 22.693493 22.775561 31.508436 31.545519 41.572378 29.116075 22.045563 22.045581 15.955187 15.957225 15.953632 15.954742 15.958776 15.954394 15.956859 15.958135 15.956107 15.956354 15.955065 15.958126 15.954762 15.958327 15.956299 15.956847 15.956130 15.957761 15.959151 15.958083 15.957717 2.525221 1.804168 2.108050 1.530202 1.501602 1.363914 1.412667 1.441636 1.508342 1.596949 1.618063 1.555897 1.583203 1.634631 1.559441 1.544918 1.507062 1.546989 1.326442 1.392532 1.339128 1.214580 1.421346 1.285370 1.179124 0.916544 0.872522 1.401352 1.395263 0.990903 1.312274 0.991673 1.112669 1.234487 1.106967 1.219530 1.194599 1.385180 1.258057 1.067893 1.198000 1.373493 1.178085 1.322806 1.071215 1.098300 1.361572 1.474136 1.248443 1.129200 1.404016 1.340572 1.089080 1.227956 1.269703 1.404956 1.057080 1.164568 1.989808 1.456180 1.934533 1.425711 1.131483 1.883614 1.680151 1.702007 1.676751 1.370127 1.581457 1.951443 1.843549 1.034492 1.043317 1.033464 0.981866 1.198340 1.126456 1.093840 1.072563 1.745348 1.287881 1.085360 1.251930 1.116914 1.246251 1.463353 1.119370 1.155897 1.238434 1.039938 1.183821 1.127588 1.152487 1.291015 1.326775 1.477112 1.433093 1.036483 1.074749 1.283100 1.331062 1.335055 1.222348 1.190960 1.365433 1.206142 1.689771 1.523221 1.147236 1.385386 1.342768 1.197124 1.604273 1.564880 1.351584 1.322909 1.328432 1.663341 1.595088 1.339007 1.137422 1.556929 1.257044 1.541432 1.509841 1.592735 1.643281 1.101418 1.163944 1.377120 1.124325 1.223625 1.923841 1.335989 1.253827 1.816149 1.575768 1.738953 1.566883 1.373361 1.437751 1.694312 1.679596 1.868121 1.672385 2.051905 1.805636 2.343754 1.685741 1.602607 2.314278 1.917766 1.516600 1.956310 2.119328 1.831344 1.828880 1.935871 1.505560 2.081689 2.361362 2.396901 2.109165 2.333150 2.200427 1.513230 2.178296 2.618009 2.092630 1.393870 2.629826 1.524557 2.190465 1.536421 2.594098 2.601740 2.250182 2.289105 2.215556 2.577110 2.103826 2.143618 3.121357 2.190093 1.811536 1.670035 1.944321 1.936795 1.985508 2.159589 2.554844 2.388629 2.127079 2.156658 2.545153 2.626633 2.759837 2.972886 2.754678 2.834006 2.767117 3.101715 2.808792 2.890221 2.784110 2.823683 2.891034 3.058036 3.018958 3.097767 3.071455 2.467107 3.037969 2.702659 2.914590 3.054701 2.992439 2.532350 2.924684 2.896506 2.933081 2.488149 2.571983 2.714922 2.684279 2.610245 2.713238 2.585100 2.559999 2.632132 2.629552 2.626716 2.646176 2.642970 2.562639 2.842908 2.596202 2.706978 2.941800 2.780809 2.751642 2.782294 2.739250 2.739423 2.835684 2.848545 3.482888 2.891118 3.951237 2.959665 2.930749 5.358766 57.409234 57.409602 57.412334 57.414907 57.408325 57.407314 57.406251 57.412345 57.404723 57.408669 57.405607 57.392368 57.396628 57.393793 57.380229 57.378060 57.387717 57.371080 57.385395 57.384135 57.381239 80.071708 80.068038 105.841846 9.963458957012D+02 PT6701.900S 2017-06-19T20:45:23.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13220 0.85949 0.93631 0.88854 1.05399 1.14383 1.28178 0.22365 0.29458 0.43321 1.15977 0.83023 0.89581 0.71990 1.00739 0.83541 1.09231 0.02595 0.25304 0.16147 1.15977 0.83023 0.89581 0.71943 0.98364 0.84671 1.10487 -0.01968 0.27271 0.18787 1.17426 0.81420 0.72545 0.60356 0.87087 0.88310 0.92137 0.08528 0.08842 0.20658 1.17428 0.81418 0.72748 0.60366 0.88510 0.85961 0.92652 0.10949 0.06845 0.23655 1.17427 0.81421 0.72618 0.59868 0.87845 0.87392 0.92099 0.08569 0.09225 0.20198 1.17421 0.81413 0.72156 0.68907 0.86710 0.89073 0.93992 0.10999 0.11640 0.22623 1.17427 0.81420 0.72778 0.60831 0.86084 0.87633 0.93322 0.06853 0.11628 0.22205 1.17425 0.81423 0.72503 0.60231 0.87096 0.88327 0.92524 0.06627 0.11718 0.18378 1.17420 0.81410 0.72711 0.64453 0.86601 0.89034 0.94929 0.08429 0.14104 0.18521 1.17424 0.81415 0.72558 0.60697 0.85883 0.89124 0.93516 0.05421 0.13254 0.22363 1.17426 0.81426 0.72625 0.58814 0.87444 0.87862 0.92237 0.11156 0.07670 0.20215 1.17431 0.81393 0.75917 0.32057 0.92396 0.77790 0.92882 -0.16963 0.19512 -0.21297 1.17440 0.81390 0.78214 0.34725 0.94209 0.75634 0.85996 -0.02313 0.22112 0.17974 1.17434 0.81412 0.74553 0.60907 0.87672 0.77436 0.96869 0.08404 0.07790 0.20789 1.17436 0.81395 0.76741 0.51964 0.88740 0.75367 0.97334 0.15124 0.21070 0.22992 1.17436 0.81395 0.76747 0.51899 0.89074 0.75276 0.97106 0.15896 0.20557 0.22736 1.17422 0.81433 0.72664 0.66950 0.92273 0.87875 0.92174 0.22648 0.13823 0.22848 1.17439 0.81401 0.77931 0.25001 0.78729 0.96780 0.81155 -0.00031 -0.09428 0.14388 1.17428 0.81412 0.74977 0.50548 0.91388 0.92545 0.82137 0.03951 0.16893 0.25219 1.17431 0.81410 0.75033 0.52529 0.91992 0.92508 0.80300 0.09451 0.16607 0.21485 1.17438 0.81409 0.75491 0.51712 0.90992 0.93236 0.78048 0.06302 0.08805 0.20185 1.17439 0.81414 0.75767 0.49756 0.90341 0.93444 0.78416 0.00676 0.10440 0.22313 1.17435 0.81417 0.75316 0.51116 0.92428 0.90844 0.80164 0.16309 -0.02232 0.22870 0.51906 0.28051 0.51912 0.27787 0.51833 0.26052 0.51831 0.26209 0.51880 0.28243 0.51876 0.28481 0.51649 0.26741 0.51655 0.26641 0.51746 0.26193 0.51724 0.26233 0.51875 0.28333 0.51888 0.28242 0.51416 0.26541 0.51410 0.26708 0.51608 0.26651 0.51661 0.26369 0.51950 0.27833 0.51950 0.27921 0.51903 0.27213 0.52234 0.27019 0.52263 0.21590 0.52267 0.21593 0.51617 0.26490 0.51559 0.27189 0.51555 0.27213 0.52069 0.22578 0.51608 0.23132 0.52099 0.25014 0.52038 0.24747 0.52054 0.24865 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.247567 0.018713 0.018633 -0.373086 -0.405326 -0.366622 -0.549334 -0.401811 -0.362512 -0.476118 -0.416562 -0.368745 0.488827 -0.053815 -0.332650 -0.481621 -0.481219 -0.701100 0.366352 -0.364985 -0.387456 -0.236192 -0.200065 -0.256672 0.200437 0.203009 0.221145 0.219601 0.198768 0.196436 0.216103 0.217045 0.220612 0.220426 0.197922 0.198703 0.220430 0.218821 0.217403 0.219703 0.202163 0.201285 0.208844 0.207469 0.261465 0.261404 0.218930 0.212524 0.212318 0.253532 0.252596 0.228871 0.232153 0.230812 0.00000 -9.95037 -9.95036 -9.94900 -9.93319 -9.91415 -9.90360 -9.90342 -9.90201 -9.90071 -9.89667 -9.89653 -9.89610 -9.89548 -9.89452 -9.89395 -9.89375 -9.89251 -9.89228 -9.88244 -0.95889 -0.90799 -0.81350 -0.76739 -0.75912 -0.73421 -0.72522 -0.70290 -0.68562 -0.67158 -0.66264 -0.64375 -0.61988 -0.59911 -0.58870 -0.56503 -0.54765 -0.53620 -0.52922 -0.52160 -0.51991 -0.51762 -0.47790 -0.47547 -0.45531 -0.43708 -0.43002 -0.42993 -0.41014 -0.40484 -0.40334 -0.39792 -0.39574 -0.38971 -0.38198 -0.37413 -0.37091 -0.36589 -0.36167 -0.35506 -0.35217 -0.35003 -0.34530 -0.33004 -0.32753 -0.31645 -0.31519 -0.31173 -0.30886 -0.29971 -0.29588 -0.29347 -0.29183 -0.28796 -0.28534 -0.28177 -0.27945 -0.27871 -0.27162 -0.26804 -0.24292 -0.23832 -0.22129 -0.19443 -0.18692 -0.07737 -0.06156 -0.03258 -0.01989 0.05521 0.05829 0.07630 0.07820 0.08132 0.08901 0.09315 0.09862 0.10341 0.10478 0.10904 0.11593 0.12966 0.13123 0.13560 0.13628 0.13649 0.13856 0.14164 0.14400 0.14537 0.14784 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0.51084 0.27849 0.51083 0.27850 0.51707 0.23546 0.51214 0.23887 0.51638 0.26224 0.51619 0.25839 0.51592 0.25796 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270107 -0.011413 -0.011993 -0.352966 -0.395481 -0.357390 -0.534760 -0.393535 -0.353762 -0.457011 -0.410130 -0.354656 0.466078 -0.025475 -0.314222 -0.452596 -0.447512 -0.694533 0.368841 -0.351719 -0.381474 -0.223508 -0.197617 -0.258671 0.191874 0.192212 0.213385 0.212631 0.191456 0.191336 0.208979 0.210519 0.218204 0.216116 0.193334 0.191819 0.215964 0.219199 0.217005 0.217588 0.195583 0.195612 0.205738 0.206050 0.251695 0.251682 0.216898 0.210671 0.210674 0.247467 0.248996 0.221387 0.225422 0.226117 0.00000 1.38810909e+00 -1.97563267e-01 2.02647735e-02 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0.000003643 -0.000000849 -0.000002432 -0.000004581 0.000000612 -0.000003144 0.000000854 -0.000002856 0.000003986 0.000001070 -0.000004533 0.000001848 -0.000003347 0.000002029 -0.000001511 -0.000001818 -0.000010328 -0.000005027 -0.000000454 -0.000004144 0.000001439 0.000000860 0.000003058 0.000000307 0.000002215 -0.000002900 0.000002115 0.000000096 -0.000001987 0.000003108 -0.000000090 -0.000002651 0.000000751 0.000004124 0.000001363 -0.000003758 -0.000000756 0.000001934 -0.000000646 0.000001245 0.000000390 -0.000001905 0.000001534 0.000006511 -0.000001916 0.000000814 0.000004061 -0.000001914 296.2374999999998 AuxInfo=1/0/N:18,12,6,4,24,9,5,22,23,8,11,7,20,21,10,15,16,17,13,19,14,2,3,1/E:(8,9)(13,14)(17,18)(22,23)/CRV:5.3,8.3,9.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:54ON2N2CCCCCCCCCC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s8;s8;s9;s6;s7;s2s3s10;s1s11;s2s13;s3s13;s12;s1;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000092698 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H30N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:18,12,6,4,24,9,5,22,23,8,11,7,20,21,10,15,16,17,13,19,14,2,3,1/E:(8,9)(13,14)(17,18)(22,23)/CRV:5.3,8.3,9.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:54ON2N2CCCCCCCCCC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s8;s8;s9;s6;s7;s2s3s10;s1s11;s2s13;s3s13;s12;s1;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5546.inp" -scrdir="/scratch/" chk=000092698-Freq.chk nprocshared=8 mem=31GB #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 000092698 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000027 0.086840 0.022971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.211101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1722.6135224699 300 696 300 89 89 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 54 54 54 1.00e+00 60 F C21H30N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:18,12,6,4,24,9,5,22,23,8,11,7,20,21,10,15,16,17,13,19,14,2,3,1/E:(8,9)(13,14)(17,18)(22,23)/CRV:5.3,8.3,9.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:54ON2N2CCCCCCCCCC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s8;s8;s9;s6;s7;s2s3s10;s1s11;s2s13;s3s13;s12;s1;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4406769 0.0414086 0.0384499 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= 20910 NPrTT= 104790 LenC2= 13332 LenP2D= 40600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.82D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 260 260 260 260 260 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1001.13356210039 -1001.30315747433 -0.169595373948 -1001.56657889118 -0.263421416847 -1001.56928714603 -0.002708254849 -1001.58694191400 -0.017654767965 -1001.58805244685 -0.001110532850 -1001.58813639056 -0.000083943709 -1001.58814268922 -0.000006298660 -1001.58830547923 -0.000162790014 -1001.58830564088 -0.000000161654 -1001.58830583920 -0.000000198311 -1001.58830601848 -0.000000179289 -1001.58830603121 -0.000000012723 -1001.58830603221 -0.000000001002 -1001.58830603223 -0.000000000023 -1001.58830603229 -0.000000000060 -1001.58830603 16 9.963458189859e+02 -5.772282279765e+03 2.051734632277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212487. IVT= 293362 IEndB= 293362 NGot= 4160749568 MDV= 3141172382 LenX= 3141172382 LenY= 3141081941 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= 45150 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 4160748724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032935105. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 4.63D+02 1.04D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.82D+02 2.84D+00. 162 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 5.01D-01 9.97D-02. 161 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.37D-04 1.10D-03. 83 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 2.40D-08 2.01D-05. 6 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.79D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 7.31D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 738 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.614 7.396 216.459 -0.657 1.349 172.034 513.988 16.285 367.130 -2.562 4.781 338.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3276.300S 2017-06-19T20:52:17.000+02:00 -18.78291 -14.00680 -14.00668 -9.97059 -9.95773 -9.95037 -9.95036 -9.94900 -9.93319 -9.91415 -9.90360 -9.90342 -9.90201 -9.90071 -9.89667 -9.89653 -9.89610 -9.89548 -9.89452 -9.89395 -9.89375 -9.89251 -9.89228 -9.88244 -0.95889 -0.90799 -0.81350 -0.76739 -0.75912 -0.73421 -0.72522 -0.70291 -0.68562 -0.67158 -0.66264 -0.64375 -0.61988 -0.59911 -0.58870 -0.56503 -0.54765 -0.53620 -0.52922 -0.52160 -0.51991 -0.51762 -0.47790 -0.47547 -0.45531 -0.43708 -0.43002 -0.42993 -0.41014 -0.40484 -0.40334 -0.39792 -0.39574 -0.38971 -0.38198 -0.37413 -0.37091 -0.36589 -0.36167 -0.35506 -0.35217 -0.35003 -0.34530 -0.33004 -0.32753 -0.31645 -0.31519 -0.31173 -0.30886 -0.29971 -0.29588 -0.29347 -0.29183 -0.28796 -0.28534 -0.28177 -0.27945 -0.27871 -0.27162 -0.26804 -0.24292 -0.23832 -0.22129 -0.19443 -0.18692 -0.07737 -0.06156 -0.03258 -0.01989 0.05521 0.05829 0.07629 0.07820 0.08132 0.08900 0.09315 0.09862 0.10341 0.10477 0.10904 0.11593 0.12966 0.13123 0.13560 0.13628 0.13649 0.13856 0.14164 0.14400 0.14537 0.14784 0.15258 0.15643 0.16204 0.16410 0.16622 0.17055 0.17514 0.17578 0.18036 0.18355 0.18495 0.18769 0.18997 0.19148 0.19523 0.20261 0.20797 0.21232 0.21662 0.22165 0.22410 0.23105 0.23285 0.23736 0.24153 0.24229 0.24804 0.25257 0.26583 0.26966 0.27076 0.27429 0.27899 0.28080 0.28194 0.29317 0.29629 0.29819 0.30028 0.30218 0.30558 0.31250 0.31645 0.32466 0.32819 0.33626 0.33808 0.33888 0.34151 0.34412 0.34784 0.35450 0.36642 0.36923 0.37044 0.37556 0.37988 0.38153 0.39214 0.39568 0.40504 0.40775 0.40987 0.41382 0.41895 0.42030 0.42725 0.43096 0.43368 0.44148 0.44369 0.45149 0.45903 0.47308 0.47342 0.48285 0.48533 0.49148 0.49878 0.50453 0.50933 0.51082 0.52632 0.53187 0.54317 0.54991 0.57137 0.58435 0.58674 0.60276 0.60770 0.62648 0.62778 0.64404 0.64948 0.65919 0.66140 0.67670 0.69874 0.71455 0.72200 0.72687 0.74050 0.79793 0.81746 0.83690 0.84199 0.84722 0.86475 0.89860 0.90126 0.90445 0.91450 0.93272 0.94086 0.94693 0.95771 0.96304 0.96909 0.97514 0.98579 0.99370 0.99661 1.00159 1.00598 1.01488 1.02306 1.02753 1.04603 1.06038 1.07108 1.08135 1.09316 1.09507 1.10264 1.12220 1.13554 1.14661 1.14927 1.15182 1.15605 1.16674 1.17147 1.18231 1.18775 1.19527 1.21607 1.26029 1.26602 1.28354 1.29351 1.29524 1.31386 1.37918 1.42037 1.46272 1.48861 1.49715 1.50397 1.52611 1.80613 22.28458 22.39060 22.46147 22.50639 22.53068 22.53568 22.55922 22.57566 22.57692 22.58528 22.61961 22.63611 22.64668 22.65098 22.66831 22.67281 22.67588 22.68171 22.68191 22.69349 22.77556 31.50843 31.54552 41.57238 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270107 -0.011394 -0.011971 -0.352970 -0.395542 -0.357424 -0.534726 -0.393526 -0.353763 -0.457035 -0.410138 -0.354666 0.466097 -0.025489 -0.314217 -0.452615 -0.447522 -0.694515 0.368813 -0.351726 -0.381464 -0.223493 -0.197618 -0.258675 0.191881 0.192219 0.213399 0.212644 0.191467 0.191346 0.208977 0.210517 0.218203 0.216113 0.193335 0.191819 0.215968 0.219201 0.217004 0.217589 0.195588 0.195618 0.205741 0.206051 0.251692 0.251675 0.216893 0.210668 0.210674 0.247483 0.248993 0.221386 0.225421 0.226119 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.270107 -0.011394 -0.011971 0.031130 0.030501 0.025389 -0.115232 0.040790 0.031392 -0.021866 0.024456 0.036541 0.466097 -0.025489 0.097576 -0.200923 -0.195848 -0.056280 0.368813 -0.104244 -0.132471 -0.002107 0.027803 -0.032556 0.00000 1.38482234e+00 -2.18909481e-01 2.48680269e-02 3.55614319e+02 7.39578811e+00 2.16458804e+02 -6.56569152e-01 1.34855330e+00 1.72034258e+02 -2.7563 -0.0019 -0.0010 0.0017 6.5123 7.3065 14.6442 17.3191 18.8526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7936 16.3262 18.6950 20.8607 34.2703 40.0195 48.5119 66.8290 69.6875 75.9024 102.0662 113.0515 118.2306 135.6355 136.4778 139.3388 151.1579 170.2610 223.4852 232.6275 233.3212 244.6394 278.1918 317.1325 348.4521 379.4449 392.5652 401.8958 411.9228 429.6115 453.1410 488.7185 503.5134 518.1319 581.7847 610.5533 617.5974 635.3110 692.3396 722.8401 734.0495 735.8323 757.9242 763.3923 769.1857 785.5308 788.2349 812.3738 821.0646 842.1652 844.8956 874.8605 888.8031 889.2445 924.7732 950.6375 959.4699 960.6496 966.2266 979.3166 980.9606 984.2928 1005.0639 1007.0371 1014.2395 1019.5771 1022.3170 1046.3378 1054.7683 1069.0120 1070.7236 1083.3797 1087.1614 1094.3158 1099.3623 1115.9719 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