Gaussian 09 GINC-KIMIK2064 CBGUSER 000071135 EM64L-G09RevD.01 8-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 312.23689999999976 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,7,8,5,6,10,25,13,24,11,12,9,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3/rA:53OONNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s9;s1s10;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s1;s2s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5430.inp" -scrdir="/scratch/" chk=000071135.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071135 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 13 24 25 53 5 6 9 7 8 10 7 26 27 8 28 29 30 31 32 33 11 12 34 13 35 36 14 16 15 17 37 38 18 39 19 40 20 41 21 42 22 43 23 44 22 45 23 46 47 48 25 49 50 51 52 1.4216 1.421 1.4223 0.9724 1.468 1.4681 1.4615 1.4681 1.4681 1.4616 1.5326 1.0932 1.0995 1.5325 1.0983 1.0943 1.0986 1.0969 1.0937 1.0985 1.5216 1.5215 1.1025 1.5204 1.0984 1.0977 1.3802 1.3802 1.3802 1.38 1.0932 1.0967 1.3948 1.0858 1.3949 1.0858 1.3949 1.0832 1.395 1.0857 1.3947 1.0861 1.3948 1.0861 1.3949 1.0861 1.3949 1.0861 1.0861 1.0862 1.5166 1.0962 1.0956 1.0941 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 25 5 5 6 7 7 8 3 3 3 7 7 26 3 3 3 8 8 28 4 4 4 5 5 30 4 4 4 6 6 32 3 3 3 11 11 12 4 4 4 13 13 35 9 9 14 9 9 15 1 1 1 10 10 37 11 11 18 12 12 19 11 11 20 12 12 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 25 25 49 2 2 2 24 24 51 1 2 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 53 6 9 9 8 10 10 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 12 34 12 34 34 13 35 36 35 36 36 14 16 16 15 17 17 10 37 38 37 38 38 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 25 49 50 49 50 50 24 51 52 51 52 52 111.5223 107.55 110.4148 110.8 110.806 110.4498 110.8062 110.8079 110.8334 113.6976 110.4595 106.3418 108.9015 106.3677 110.8556 111.4636 111.7997 109.2645 104.4134 108.7806 110.8543 110.9884 109.6085 109.6133 108.3289 107.3454 110.8831 111.8093 111.1189 104.9816 109.9198 107.9147 112.3827 112.4111 107.5093 111.8538 106.5938 105.5759 110.6732 111.7572 110.1314 109.6263 108.4451 106.0559 118.9182 118.9297 122.1521 118.9115 118.9265 122.162 108.7396 106.4441 109.6125 112.2063 110.5029 109.2327 118.9276 121.9431 119.1232 118.9235 121.605 119.4714 118.9169 123.6104 117.4552 118.9158 123.0799 117.9794 119.9963 120.0036 119.9998 119.9943 120.0068 119.9988 119.9991 120.0382 119.9618 119.9984 120.0254 119.9748 120.0079 119.9989 119.9932 120.0059 119.9932 120.0008 109.0394 109.047 109.899 109.8681 109.6974 109.276 109.0474 107.3791 108.9452 110.8265 111.4888 109.0478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 13 13 13 53 53 53 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 12 12 34 34 3 3 11 11 34 34 4 4 4 35 35 35 36 36 36 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 11 11 39 39 12 12 40 40 11 11 41 41 12 12 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 1 1 1 49 49 49 50 50 50 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 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 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 13 13 13 24 24 24 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 10 37 38 25 49 50 24 51 52 7 26 27 7 26 27 8 28 29 8 28 29 11 12 34 11 12 34 5 30 31 5 30 31 6 32 33 6 32 33 13 35 36 13 35 36 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 14 16 14 16 14 16 15 17 15 17 15 17 1 37 38 1 37 38 1 37 38 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 48 2 51 52 2 51 52 2 51 52 179.9996 58.9184 -59.1015 179.0323 59.066 -60.6951 -61.0779 178.7775 60.809 -56.8166 -176.5388 63.9744 -179.9654 60.3124 -59.1744 56.7712 -65.1776 172.828 179.9165 57.9676 -64.0267 172.7465 -60.0038 55.7602 49.824 177.0737 -67.1623 -56.6972 65.3671 -176.2316 -179.8771 -57.8128 60.5884 56.6556 173.4433 -65.9108 179.8346 -63.3777 57.2682 -178.2265 59.2849 -58.326 58.8005 -63.6881 178.701 57.0271 -65.8368 177.326 -178.9374 58.1987 -58.6385 -64.6822 172.4539 55.6167 -56.9328 -177.8454 66.327 66.2931 -54.6194 -170.4471 -177.4786 61.6088 -54.2189 -89.9744 89.9931 142.4794 -37.553 27.5569 -152.4756 150.024 -29.9934 -82.4451 97.5375 33.1003 -146.9172 179.2634 -63.2614 58.9136 -57.0135 60.4616 -177.3633 58.3571 175.8323 -61.9926 179.9816 -0.9272 0.0151 179.1064 -179.9871 -1.5463 -0.0206 178.4202 179.9925 0.0881 0.0105 -179.8938 -179.9876 -1.8382 -0.0056 178.1437 -0.007 179.8145 -179.1242 0.6973 -0.0148 -179.945 179.8916 -0.0386 0.018 179.6654 -178.5187 1.1287 0.005 179.5788 -178.2391 1.3347 0.0049 -179.9592 -179.8166 0.2192 0.0145 -179.8844 179.9447 0.0458 -0.0105 179.9536 -179.6582 0.306 -0.0095 179.8893 -179.5835 0.3154 -60.8834 57.1131 178.7821 58.5746 176.5711 -61.7599 178.72 -63.2835 58.3855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 304 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 17028 LenP2D= 52139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.20D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00120 0.00408 0.00501 0.00554 0.00664 0.00787 0.00957 0.01145 0.01237 0.01405 0.01424 0.01649 0.01683 0.01875 0.02150 0.02156 0.02157 0.02157 0.02160 0.02162 0.02169 0.02174 0.02191 0.02202 0.02228 0.02264 0.02283 0.02331 0.02369 0.02538 0.02621 0.02814 0.04426 0.04501 0.04612 0.04822 0.04888 0.05268 0.05447 0.05539 0.05639 0.05690 0.05697 0.05908 0.06010 0.06021 0.06161 0.06176 0.06729 0.06860 0.07857 0.08825 0.09015 0.09069 0.09134 0.09223 0.09298 0.09776 0.11193 0.11271 0.11871 0.12507 0.12765 0.13480 0.13796 0.14023 0.14538 0.15462 0.15845 0.15961 0.15989 0.15996 0.16000 0.16001 0.16007 0.16018 0.16021 0.16236 0.16790 0.17193 0.18358 0.20230 0.21467 0.21562 0.21978 0.21999 0.22000 0.22028 0.22076 0.22429 0.22781 0.23246 0.23912 0.24150 0.24895 0.25291 0.26997 0.28029 0.29256 0.30463 0.30826 0.31416 0.31664 0.32677 0.33451 0.33727 0.33817 0.33842 0.33886 0.33938 0.34010 0.34038 0.34065 0.34178 0.34258 0.34313 0.34323 0.34364 0.34427 0.34457 0.34575 0.35215 0.35260 0.35263 0.35267 0.35272 0.35275 0.35290 0.35323 0.35346 0.35558 0.35619 0.36049 0.36731 0.37289 0.39592 0.41318 0.42165 0.42441 0.42646 0.42790 0.43256 0.43751 0.45916 0.46504 0.46708 0.46910 0.48129 0.48679 0.49112 0.50298 0.52968 RFO step: Lambda=-1.30706614D-08. 1 2 3 0.00765091 0.00003115 0.00000000 0.00001863 0.00000003 0.00000003 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 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-0.00012 0.00015 0.00004 -0.00052 -0.00064 -0.00064 -0.00047 -0.00059 -0.00059 -0.00046 -0.00058 -0.00058 2.77367 2.75816 2.76970 1.87229 2.81344 2.81426 2.82534 2.80368 2.80395 2.79965 2.90322 2.08335 2.11484 2.90219 2.11491 2.08437 2.11587 2.08950 2.08860 2.11734 2.90902 2.90509 2.12045 2.90082 2.11070 2.08834 2.67527 2.67918 2.67432 2.68040 2.10358 2.10007 2.67083 2.07406 2.67310 2.07369 2.66786 2.07098 2.66604 2.06970 2.67190 2.07119 2.66994 2.07108 2.67388 2.07158 2.67572 2.07131 2.07094 2.07086 2.89124 2.11157 2.10778 2.08305 2.10305 1.96323 1.90601 1.90123 1.97637 1.94994 1.91669 1.97163 1.97887 1.92648 1.90654 1.93896 1.90643 1.89791 1.88685 1.92992 1.93402 1.90592 1.89981 1.90852 1.88495 1.93264 1.94935 1.89678 1.89505 1.90349 1.88551 1.93191 1.90905 1.94106 1.90112 1.89788 1.88173 1.94008 1.94984 1.92198 1.91049 1.87333 1.86508 1.94569 1.96703 1.89775 1.90404 1.87891 1.86670 2.09060 2.11744 2.07404 2.09697 2.11183 2.07400 1.86043 1.91987 1.93469 1.94720 1.91361 1.88853 2.10779 2.08589 2.08948 2.10814 2.08503 2.09001 2.10417 2.07001 2.10881 2.10409 2.08010 2.09896 2.09580 2.09237 2.09502 2.09489 2.09258 2.09570 2.09941 2.09060 2.09318 2.09938 2.09099 2.09281 2.08513 2.09841 2.09963 2.08583 2.09866 2.09870 1.90587 1.92586 1.92484 1.92998 1.90293 1.87417 2.00018 1.82912 1.93254 1.91184 1.88894 1.89878 -3.12671 1.04276 -1.04517 3.10211 0.97733 -1.09039 -0.82078 -2.91687 1.32177 -1.02430 -3.12073 1.08248 3.07778 0.98134 -1.09862 1.02328 -1.08492 3.12404 -3.06342 1.11157 -0.96265 -3.03663 -0.89689 1.17278 1.09200 -3.05145 -0.98178 -1.00099 1.11334 -3.09143 3.05425 -1.11461 0.96381 0.99747 3.09231 -1.11434 -3.06181 -0.96696 1.10957 -2.69480 1.44039 -0.62611 1.39347 -0.75452 -2.82102 1.02659 -1.11953 3.11300 3.12309 0.97697 -1.07368 -1.10455 3.03251 0.98186 -1.02156 -3.12114 1.11564 1.10687 -0.99271 -3.03911 -3.12077 1.06283 -0.98357 -2.56829 0.62469 1.55260 -1.53759 -0.46554 2.72745 2.22422 -0.94747 -1.90242 1.20908 0.12097 -3.05072 3.10911 -1.07790 1.01391 -0.99053 1.10564 -3.08573 1.02918 3.12536 -1.06602 -3.08452 0.05018 0.00695 -3.14154 3.08766 -0.07514 -0.00301 3.11737 3.10730 -0.03761 -0.00485 3.13343 -3.11344 0.03689 -0.00156 -3.13441 -0.00420 3.14007 -3.13889 0.00539 0.00559 -3.14049 -3.13268 0.00442 -0.00369 3.13801 -3.12359 0.01810 0.00724 -3.13917 3.13999 -0.00641 -0.00256 -3.14018 3.13635 -0.00127 0.00011 3.14040 -3.13698 0.00331 0.00647 -3.13909 -3.13522 0.00240 -0.00648 3.13642 3.13993 -0.00036 -1.17194 0.87757 2.94534 0.95034 2.99985 -1.21557 3.00709 -1.22658 0.84118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.041040 0.007651 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.975872e-07 Optimization completed on the basis of negligible forces. -- 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 13 24 25 53 5 6 9 7 8 10 7 26 27 8 28 29 30 31 32 33 11 12 34 13 35 36 14 16 15 17 37 38 18 39 19 40 20 41 21 42 22 43 23 44 22 45 23 46 47 48 25 49 50 51 52 1.4678 1.4596 1.4657 0.9908 1.4888 1.4892 1.495 1.4836 1.4838 1.4815 1.5363 1.1025 1.1191 1.5358 1.1192 1.103 1.1197 1.1057 1.1052 1.1204 1.5394 1.5374 1.1221 1.535 1.1169 1.1051 1.4157 1.4178 1.4152 1.4184 1.1132 1.1113 1.4134 1.0975 1.4145 1.0974 1.4117 1.0959 1.4108 1.0953 1.4139 1.096 1.4129 1.096 1.415 1.0962 1.4159 1.0961 1.0959 1.0959 1.53 1.1174 1.1154 1.1023 1.1129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 25 5 5 6 7 7 8 3 3 3 7 7 26 3 3 3 8 8 28 4 4 4 5 5 30 4 4 4 6 6 32 3 3 3 11 11 12 4 4 4 13 13 35 9 9 14 9 9 15 1 1 1 10 10 37 11 11 18 12 12 19 11 11 20 12 12 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 25 25 49 2 2 2 24 24 51 1 2 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 53 6 9 9 8 10 10 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 12 34 12 34 34 13 35 36 35 36 36 14 16 16 15 17 17 10 37 38 37 38 38 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 25 49 50 49 50 50 24 51 52 51 52 52 112.4865 109.2081 108.9246 113.2086 111.7525 109.8174 112.9579 113.381 110.3824 109.2388 111.0854 109.2342 108.744 108.1067 110.5746 110.8165 109.2035 108.85 109.3439 108.0016 110.7296 111.6896 108.6779 108.5803 109.0641 108.0297 110.6974 109.3803 111.2116 108.9222 108.7397 107.816 111.1668 111.7106 110.1318 109.4461 107.3249 106.875 111.4875 112.7022 108.7305 109.0933 107.6487 106.954 119.7954 121.308 118.8331 120.1366 121.0084 118.8316 106.5904 109.9991 110.8506 111.5702 109.6415 108.2061 120.7672 119.5132 119.7185 120.7879 119.465 119.7469 120.5613 118.6147 120.8128 120.555 119.1659 120.2769 120.0803 119.8843 120.0353 120.0293 119.8952 120.075 120.2866 119.7826 119.9308 120.287 119.8036 119.9088 119.4698 120.2305 120.2993 119.5074 120.2447 120.2479 109.1977 110.3414 110.2882 110.58 109.0291 107.3817 114.6032 104.8049 110.7218 109.5417 108.2266 108.7919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 13 13 13 53 53 53 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 12 12 34 34 3 3 11 11 34 34 4 4 4 35 35 35 36 36 36 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 11 11 39 39 12 12 40 40 11 11 41 41 12 12 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 1 1 1 49 49 49 50 50 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 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 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 13 13 13 24 24 24 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 10 37 38 25 49 50 24 51 52 7 26 27 7 26 27 8 28 29 8 28 29 11 12 34 11 12 34 5 30 31 5 30 31 6 32 33 6 32 33 13 35 36 13 35 36 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 14 16 14 16 14 16 15 17 15 17 15 17 1 37 38 1 37 38 1 37 38 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 48 2 51 52 2 51 52 2 51 -179.1348 59.7568 -59.8738 177.7652 56.0259 -62.4461 -46.8789 -166.9816 75.8746 -58.7006 -178.8258 62.0073 176.3201 56.1949 -62.972 58.6331 -62.1585 178.9906 -175.5399 63.6685 -55.1824 -174.229 -51.6518 66.9512 62.334 -175.0888 -56.4858 -57.3441 63.7989 -177.1186 175.0111 -63.8459 55.2366 57.1419 177.1673 -63.8573 -175.4491 -55.4237 63.5517 -154.4154 82.5085 -35.8915 79.8332 -43.2429 -161.6429 58.8268 -64.1371 178.3695 178.9547 55.9908 -61.5026 -63.2708 173.7653 56.2719 -58.5299 -178.829 63.9228 63.425 -56.8741 -174.1223 -178.8034 60.8974 -56.3508 -146.7473 36.1838 89.3775 -87.6914 -26.2559 156.6752 128.063 -53.7177 -108.3818 69.8375 7.5382 -174.2425 178.1175 -61.7822 58.0731 -56.7703 63.33 -176.8146 58.9482 179.0485 -61.0962 -176.743 2.8802 0.3984 -179.9785 176.9264 -4.2858 -0.17 178.6178 177.9751 -2.2034 -0.2827 179.5388 -178.3242 2.2107 -0.0821 -179.5473 -0.2435 179.9146 -179.8658 0.2923 0.321 -179.9389 -179.5 0.2401 -0.2137 179.7963 -178.9746 1.0353 0.4096 -179.8569 179.8688 -0.3977 -0.1439 -179.9186 179.6977 -0.077 0.008 179.9275 -179.7316 0.1879 0.3708 -179.8547 -179.6392 0.1353 -0.3705 179.71 179.8963 -0.0232 -67.1175 50.318 168.7918 54.4775 171.913 -69.6132 172.3202 -70.2443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,7,8,5,6,10,25,13,24,11,12,9,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3/rA:53OONNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s9;s1s10;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s1;s2s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3769200 0.0835203 0.0717780 -9.93843 -9.93220 -9.92293 -9.90926 -9.90844 -9.90745 -9.90738 -9.90676 -9.90361 -9.90095 -9.89989 -9.89896 -9.89796 -9.89773 -9.89741 -9.89644 -9.89607 -9.89482 -9.89315 -9.88989 -0.95888 -0.93461 -0.87003 -0.83700 -0.78763 -0.78194 -0.71606 -0.69986 -0.69404 -0.68016 -0.67697 -0.67299 -0.65969 -0.62300 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AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,7,8,5,6,10,25,13,24,11,12,9,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3/rA:53OONNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s9;s1s10;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s1;s2s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3717428 0.0774383 0.0678044 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= 278 280 280 280 281 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 16774 LenP2D= 51134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.55D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 278 278 278 279 280 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1075.05619363473 -1075.18412853642 -0.127934901684 -1075.43198386381 -0.247855327396 -1075.44484947466 -0.012865610849 -1075.45262912504 -0.007779650379 -1075.45309030927 -0.000461184235 -1075.45314083166 -0.000050522388 -1075.45314777843 -0.000006946763 -1075.45310202405 0.000045754376 -1075.45310862668 -0.000006602630 -1075.45310719446 0.000001432221 -1075.45310893470 -0.000001740246 -1075.45310894446 -0.000000009751 -1075.45310894481 -0.000000000352 -1075.45310894507 -0.000000000266 -1075.45310894505 0.000000000023 -1075.45310895 16 1.071828204774e+03 -6.762405882647e+03 2.486370296871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 402653184 MDV= 402460531 LenX= 402460531 LenY= 402366454 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. -2.76210852e-01 -1.15482956e+00 -5.66563180e-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 8 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 0.010304605 0.025350075 0.015163230 0.014825919 0.028606099 0.006535782 0.000335537 -0.000102808 0.013598158 0.003925093 -0.001879876 -0.006593535 0.015439195 0.006427719 0.004027772 0.014997882 0.003738079 0.018439564 -0.005340180 -0.002491171 -0.010573581 -0.012102004 -0.001672860 -0.013525140 -0.011575335 0.001884362 -0.006867155 0.007917932 0.000688661 -0.006548469 0.010497433 0.039070595 -0.007021867 0.030744201 -0.027687081 -0.006370914 -0.004573650 0.000513798 0.000353348 -0.002389774 -0.018282257 -0.011678356 -0.014374257 0.005060538 -0.010364035 -0.010012556 -0.009365907 0.020978791 -0.004608919 0.014204282 0.023158432 0.002483656 -0.010768046 -0.008460824 -0.010873568 0.001762585 -0.008339700 -0.005360373 -0.003146100 0.010273286 -0.000162343 0.006200910 0.009732339 -0.004685607 -0.012671020 0.003794467 -0.009266414 0.010756808 0.003649678 0.008736453 -0.008310448 0.006723340 -0.007226696 -0.005724921 0.002533473 -0.009250826 -0.000534988 0.004023557 0.001926334 -0.000897575 -0.013103090 0.001462156 -0.001905839 -0.012550268 -0.008540820 -0.002766595 0.000061239 -0.002581842 0.001817620 0.013433124 0.003985142 0.004276658 -0.003068265 0.007157496 -0.002040760 -0.001972973 -0.001984853 -0.000214289 0.013379791 -0.000188460 -0.002008137 -0.014875756 0.000956405 -0.000606214 0.014028425 0.001189007 0.004149856 -0.003933645 -0.008900601 -0.010459022 0.001515338 -0.004497160 -0.002057414 -0.011119826 0.003367419 0.003734104 -0.005019701 0.001538674 -0.004867602 -0.005363812 0.000486294 0.009456075 -0.000835117 0.007930641 -0.005416336 -0.001913510 0.001076869 -0.005710111 -0.003839838 -0.005366440 0.001614969 -0.003970491 -0.003726191 -0.001092633 0.005618602 0.000581324 0.003869940 0.005803449 -0.002489745 -0.006317841 0.001537295 -0.004498151 0.005064345 0.001358775 0.002166875 -0.005848662 -0.013264388 -0.003393444 -0.013658180 0.002397528 -0.001072231 0.002336688 0.004465668 0.003313847 -0.014578246 0.001436066 0.001696051 0.002498174 -0.016846260 0.039070595 0.009486145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.48531482279 -1075.48544296016 -0.000128137368 -1075.48544219032 0.000000769835 -1075.48580444404 -0.000362253716 -1075.48580842950 -0.000003985464 -1075.48580752100 0.000000908505 -1075.48580880444 -0.000001283443 -1075.48580881458 -0.000000010139 -1075.48580881562 -0.000000001038 -1075.48580881576 -0.000000000141 -1075.48580881581 -0.000000000053 -1075.48580882 11 1.069978917277e+03 -6.670402224192e+03 2.441544780998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 402653184 MDV= 402460531 LenX= 402460531 LenY= 402366454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760340 -18.752763 -13.991626 -13.986921 -9.949192 -9.943692 -9.938232 -9.937567 -9.915767 -9.914757 -9.914391 -9.913443 -9.912809 -9.911787 -9.911152 -9.905800 -9.904954 -9.904595 -9.904417 -9.904124 -9.903505 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0.168774 0.175295 0.176883 0.182576 0.185423 0.189183 0.192105 0.193162 0.195277 0.198225 0.202457 0.208987 0.217150 0.218569 0.220654 0.222153 0.223031 0.226042 0.235136 0.241767 0.245009 0.256751 0.261872 0.268546 0.272529 0.281568 0.284288 0.286406 0.294358 0.296843 0.306989 0.311808 0.313975 0.319997 0.322541 0.327713 0.334752 0.337802 0.340581 0.343951 0.347340 0.352169 0.354784 0.360576 0.365563 0.368545 0.369962 0.373058 0.376049 0.380144 0.389993 0.395694 0.395988 0.400239 0.403336 0.408919 0.410188 0.417931 0.422154 0.428330 0.432803 0.448527 0.454668 0.456274 0.463983 0.472716 0.477286 0.481068 0.487219 0.499179 0.503619 0.504697 0.529006 0.532907 0.543534 0.566882 0.570933 0.573453 0.594290 0.608565 0.615562 0.619311 0.625655 0.632085 0.640668 0.652298 0.657756 0.663684 0.679081 0.697669 0.699922 0.720701 0.724867 0.749327 0.767929 0.783542 0.790138 0.790907 0.825037 0.841757 0.846178 0.856708 0.870737 0.878943 0.886061 0.891541 0.901602 0.904284 0.916078 0.919401 0.921698 0.928621 0.938031 0.951918 0.958832 0.962505 0.980194 0.987554 1.002574 1.012914 1.017135 1.031271 1.039638 1.052536 1.059719 1.076057 1.081042 1.092124 1.095175 1.100303 1.108202 1.117585 1.124732 1.145995 1.151333 1.168104 1.172520 1.198017 1.203257 1.211491 1.221048 1.225626 1.230603 1.245205 1.267851 1.307545 1.321075 1.353189 1.368593 1.379126 1.397156 1.501855 1.521640 1.541497 1.570175 1.637678 1.659439 1.760686 22.310608 22.393177 22.466862 22.511377 22.539066 22.553811 22.559822 22.564958 22.575177 22.582585 22.596376 22.621632 22.643672 22.653086 22.664819 22.686693 22.693721 22.698028 22.706459 22.773711 22.801454 31.543662 31.571503 41.478500 41.536540 29.117929 29.119149 22.048723 22.049367 15.958883 15.959505 15.958669 15.957284 15.957311 15.957380 15.957538 15.954400 15.956817 15.954545 15.956835 15.955759 15.955863 15.955978 15.955794 15.954763 15.955546 15.956304 15.954696 15.954162 15.954198 2.433214 2.586569 1.647786 1.760889 1.524352 1.491925 1.518213 1.610312 1.462444 1.594791 1.614603 1.635816 1.659868 1.664676 1.598117 1.471150 1.579405 1.400347 1.483600 1.489386 1.517987 1.409304 1.288090 1.093425 1.086995 1.245503 1.320335 1.185742 1.407450 1.270835 1.280813 1.180089 1.230805 1.261827 1.212684 1.361905 1.282072 1.303030 1.283740 1.219014 1.208793 1.391974 1.381863 1.311751 1.246746 1.219443 1.331064 1.217150 1.037950 1.247748 1.300713 1.148011 1.386044 1.346941 1.460624 1.659193 1.591421 1.874035 2.088917 1.198053 1.118792 1.148482 2.191236 1.251644 2.202849 1.665173 1.676342 1.412821 1.333812 1.412073 1.477183 1.607647 1.642658 1.324013 1.330861 1.416050 1.489221 1.221370 1.250259 1.326921 1.476724 1.509970 1.316658 1.452229 1.226422 1.364948 1.198216 1.243473 1.149451 1.258950 1.298772 1.230578 1.335439 1.133227 1.376351 1.295897 1.472632 1.327611 1.431548 1.302661 1.406676 1.714527 1.600392 1.579353 1.194316 1.468436 1.337273 1.330082 1.395636 1.586890 1.397673 1.285082 1.345935 1.264270 1.436660 1.361895 1.108215 1.484733 1.377259 1.473842 1.296875 1.330720 1.201014 1.320768 1.426828 1.536310 1.402744 1.552635 1.551140 1.692438 1.652675 1.794605 1.646119 1.800192 1.639672 1.577825 1.473492 1.919825 2.024953 1.700602 1.878724 1.913711 1.581150 1.668232 2.025182 1.702900 2.099243 1.949905 1.777173 1.849357 2.040894 1.737204 2.053699 1.832892 1.712207 1.918221 1.921251 1.892503 2.054529 1.899205 2.274010 2.226445 2.152556 2.124296 1.989299 1.790405 2.318355 2.092653 2.116280 2.073229 2.032956 2.218107 1.900673 1.842120 1.869437 1.865525 2.326917 2.310614 2.110720 2.911912 2.184035 2.965308 2.422732 1.961157 2.454436 2.019079 2.146775 2.050268 2.338394 2.534604 2.775173 2.450452 2.354796 2.459566 2.575012 2.514816 2.608561 2.693817 2.706764 2.624387 2.823385 2.793954 2.686385 2.727848 2.879351 2.810567 2.914951 2.888284 2.887485 2.864257 2.873147 2.813978 2.856200 2.913280 2.879715 2.883283 2.827610 2.712457 2.764526 2.912620 2.979176 2.998856 2.759859 2.805947 2.727477 2.705648 2.936983 2.701491 2.671495 2.614568 2.686370 2.700070 2.705174 2.707445 2.658463 2.612504 2.703168 2.673879 2.676544 3.046049 2.847403 2.831305 2.998282 2.887908 2.755952 2.856830 2.886499 2.851653 2.918691 2.997843 3.003467 3.244205 3.748698 4.662275 4.024967 5.073023 57.408688 57.405150 57.404135 57.406687 57.411265 57.404067 57.404848 57.406823 57.405185 57.386360 57.412154 57.377851 57.396056 57.385065 57.394946 57.393531 57.398183 57.392809 57.396650 57.382742 57.386403 80.072812 80.071434 105.853166 105.846709 1.069978917277D+03 PT19346.200S Thu Jun 8 22:00:29 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85945 0.93826 0.90349 0.98284 1.17109 1.29950 0.14854 0.36002 0.43847 1.13230 0.85954 0.94654 0.89143 1.33955 1.11047 1.01328 0.51873 0.37191 0.21781 1.15936 0.83080 0.82895 0.78114 0.90513 0.91269 1.21225 0.06972 0.01930 0.36166 1.15937 0.83087 0.83245 0.74364 0.90522 0.90834 1.21429 0.05751 0.02271 0.37513 1.17424 0.81411 0.72998 0.64034 0.89752 0.85416 0.91567 0.07450 0.10942 0.17911 1.17425 0.81408 0.73082 0.63071 0.85614 0.87665 0.93130 0.05498 0.12454 0.19503 1.17428 0.81412 0.73208 0.62110 0.85881 0.86269 0.93420 0.07184 0.13254 0.21314 1.17426 0.81409 0.72893 0.63837 0.89556 0.84809 0.91767 0.10433 0.09739 0.19383 1.17426 0.81382 0.72394 0.69284 0.82722 0.89564 0.91899 0.01223 0.03838 0.22374 1.17427 0.81413 0.73514 0.60928 0.81551 0.91728 0.93153 0.04475 0.13026 0.19993 1.17432 0.81377 0.75511 0.37222 0.82167 0.90579 0.89641 0.12186 -0.14519 -0.19958 1.17432 0.81378 0.75499 0.39125 0.87853 0.84804 0.89778 -0.05558 0.01085 -0.16066 1.17433 0.81410 0.74770 0.59704 0.75775 0.92971 0.93552 0.01962 0.14532 0.18082 1.17432 0.81395 0.75169 0.52460 0.81703 0.92802 0.90471 0.22183 0.06113 0.24401 1.17431 0.81399 0.75036 0.53837 0.88308 0.86236 0.90518 0.11946 0.17383 0.23566 1.17432 0.81392 0.75377 0.53443 0.80569 0.94255 0.89919 0.17600 0.10966 0.17560 1.17430 0.81394 0.74932 0.53559 0.89644 0.85690 0.90014 0.19564 0.11444 0.19609 1.17437 0.81409 0.75393 0.51761 0.80278 0.93408 0.89123 0.17243 0.11884 0.08021 1.17438 0.81409 0.75497 0.51612 0.88441 0.84976 0.89141 0.17363 0.09894 0.08265 1.17438 0.81406 0.75453 0.52192 0.80608 0.92152 0.89851 0.22233 -0.02111 0.16525 1.17437 0.81407 0.75358 0.52293 0.87186 0.85653 0.89828 0.03863 0.15661 0.16851 1.17438 0.81412 0.75503 0.52171 0.80603 0.93685 0.88342 0.19278 0.12451 0.03886 1.17438 0.81412 0.75458 0.52303 0.88142 0.86223 0.88383 0.13560 0.18403 0.03971 1.17434 0.81414 0.74997 0.56422 0.84605 0.84155 0.93786 0.02406 0.13053 0.16890 1.17433 0.81421 0.74561 0.59190 0.89818 0.79151 0.93231 0.12237 0.08646 0.19505 0.51941 0.23762 0.51809 0.28242 0.51957 0.29621 0.51913 0.24246 0.51840 0.28631 0.51940 0.26652 0.52311 0.27317 0.51815 0.28526 0.52105 0.28154 0.51813 0.28927 0.51752 0.24414 0.52797 0.26657 0.52055 0.27891 0.52173 0.22493 0.52076 0.23076 0.52089 0.21247 0.51753 0.18241 0.52147 0.24804 0.52119 0.24960 0.52127 0.24905 0.52177 0.24679 0.52077 0.24736 0.52075 0.24802 0.52232 0.29986 0.52076 0.29659 0.51667 0.25116 0.52178 0.29455 0.50148 0.16798 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 O 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 -0.233930 -0.401560 -0.081003 -0.049520 -0.389052 -0.388499 -0.414809 -0.412518 -0.321076 -0.372080 0.483630 0.446705 -0.301913 -0.441282 -0.456600 -0.385150 -0.432821 -0.259556 -0.240356 -0.257469 -0.255393 -0.247682 -0.252929 -0.251623 -0.351925 0.242968 0.199492 0.184219 0.238419 0.195289 0.214081 0.203725 0.196587 0.197404 0.192598 0.238343 0.205465 0.200534 0.253342 0.248479 0.266640 0.300054 0.230492 0.229210 0.229677 0.231441 0.231876 0.231239 0.177817 0.182650 0.232166 0.183668 0.330537 0.00000 -9.94369 -9.93823 -9.93757 -9.91577 -9.91476 -9.91439 -9.91344 -9.91281 -9.91179 -9.91115 -9.90580 -9.90495 -9.90460 -9.90442 -9.90412 -9.90350 -9.90316 -9.90226 -9.90040 -9.89825 -0.93590 -0.91676 -0.85815 -0.82455 -0.77616 -0.77031 -0.71164 -0.69511 -0.68759 -0.67318 -0.67060 -0.66829 -0.65785 -0.62014 -0.58384 -0.57455 -0.55580 -0.54976 -0.53842 -0.53672 -0.53288 -0.51178 -0.48782 -0.46366 -0.46152 -0.45381 -0.43950 -0.43711 -0.42591 -0.41802 -0.41533 -0.40879 -0.40694 -0.39890 -0.39526 -0.39190 -0.38575 -0.38244 -0.37654 -0.37176 -0.36817 -0.35988 -0.35738 -0.35257 -0.34340 -0.33783 -0.32550 -0.32324 -0.31560 -0.31031 -0.30892 -0.30351 -0.29661 -0.29561 -0.29274 -0.28821 -0.28186 -0.27649 -0.26007 -0.22733 -0.22620 -0.22173 -0.21407 -0.20899 -0.20368 -0.17077 -0.16332 -0.04748 -0.04129 -0.03054 -0.02402 0.04145 0.05592 0.07929 0.08450 0.08591 0.08916 0.09181 0.09555 0.09760 0.10241 0.10629 0.11548 0.11658 0.12457 0.12588 0.12934 0.13218 0.13439 0.13705 0.13887 0.14045 0.14404 0.15052 0.15386 0.15657 0.16012 0.16684 0.16877 0.17530 0.17688 0.18258 0.18542 0.18918 0.19211 0.19316 0.19528 0.19822 0.20246 0.20899 0.21715 0.21857 0.22065 0.22215 0.22303 0.22604 0.23514 0.24177 0.24501 0.25675 0.26187 0.26855 0.27253 0.28157 0.28429 0.28641 0.29436 0.29684 0.30699 0.31181 0.31397 0.32000 0.32254 0.32771 0.33475 0.33780 0.34058 0.34395 0.34734 0.35217 0.35478 0.36058 0.36556 0.36855 0.36996 0.37306 0.37605 0.38014 0.38999 0.39569 0.39599 0.40024 0.40334 0.40892 0.41019 0.41793 0.42215 0.42833 0.43280 0.44853 0.45467 0.45627 0.46398 0.47272 0.47729 0.48107 0.48722 0.49918 0.50362 0.50470 0.52901 0.53291 0.54353 0.56688 0.57093 0.57345 0.59429 0.60857 0.61556 0.61931 0.62566 0.63209 0.64067 0.65230 0.65776 0.66368 0.67908 0.69767 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0.00873 1.17442 0.81417 0.75477 0.54017 0.83223 0.86170 0.90806 0.19755 0.18331 -0.02167 1.17443 0.81421 0.74775 0.58831 0.79405 0.90406 0.88814 0.01516 0.17859 0.13615 1.17441 0.81424 0.74390 0.60516 0.89902 0.72837 0.96013 0.13021 0.05123 0.21050 0.51476 0.25304 0.51020 0.30136 0.51002 0.29816 0.51508 0.25250 0.50979 0.30391 0.51578 0.27550 0.51714 0.28580 0.50918 0.30070 0.51262 0.29266 0.51087 0.29128 0.51391 0.26469 0.51693 0.29456 0.51343 0.28348 0.51631 0.25704 0.51653 0.25507 0.51321 0.22516 0.51483 0.24153 0.51632 0.26117 0.51628 0.26006 0.51649 0.25988 0.51623 0.25960 0.51605 0.25699 0.51594 0.25692 0.51255 0.30866 0.51180 0.30050 0.51197 0.25632 0.51323 0.30966 0.49094 0.17931 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 O 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 -0.260490 -0.426846 -0.140072 -0.083718 -0.362526 -0.376254 -0.392715 -0.384064 -0.314059 -0.349683 0.446990 0.467305 -0.271665 -0.435763 -0.455639 -0.371954 -0.347413 -0.225721 -0.224777 -0.247507 -0.241478 -0.245271 -0.244710 -0.240849 -0.317175 0.232199 0.188443 0.191827 0.232420 0.186296 0.208727 0.197053 0.190113 0.194719 0.197847 0.221398 0.188517 0.203085 0.226648 0.228393 0.261632 0.243638 0.222508 0.223660 0.223625 0.224166 0.226951 0.227142 0.178786 0.187698 0.231703 0.177104 0.329752 0.00000 -3.67265452e-01 -7.41184058e-01 -9.87368131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9335 -1.8839 -2.5096 3.2740 -160.8179 -144.3216 -141.2771 -18.1733 -15.7032 -3.9160 -12.0124 4.4839 7.5284 -18.1733 -15.7032 -3.9160 -161.0722 2.7182 -0.1008 -68.5064 -132.1147 -175.2480 -36.3685 0.7701 3.6412 -30.5660 -17820.2698 -3190.9236 -779.3774 -1556.7943 -1376.6177 -229.0877 120.0041 -144.5090 132.4169 -3046.9158 -2679.7343 -634.4323 -220.2047 -132.8840 -83.2273 0 -1075.4858088 5.456E-9 5.372E-6 -8.9308965,3.3336803,5.5972162,-13.5114271,-11.6749119,-2.9114648 C01 [X(C21H28N2O2)] -0.3672655 -0.7411841 -0.9873681 @ 0.000006108 -0.000004188 0.000003098 0.000000299 -0.000001752 0.000007323 -0.000012461 0.000007200 0.000006546 0.000002273 -0.000002367 -0.000011678 -0.000000469 -0.000001550 0.000004900 0.000003229 -0.000003815 0.000000129 -0.000005679 0.000007736 0.000006873 -0.000006356 -0.000011484 0.000005391 0.000008361 0.000004763 -0.000005099 0.000012002 -0.000001458 0.000010507 -0.000001276 0.000000498 -0.000015147 -0.000007670 -0.000008855 0.000005472 -0.000007620 -0.000005125 0.000000492 0.000006012 0.000012323 -0.000000973 0.000004242 0.000005942 -0.000002766 -0.000006619 0.000000227 0.000006096 0.000006122 -0.000001209 -0.000010889 -0.000005702 -0.000001152 0.000001060 -0.000000107 0.000005966 0.000002169 0.000002250 0.000007766 -0.000004873 0.000000756 0.000001787 0.000000397 -0.000007391 0.000001019 -0.000017096 0.000003687 0.000004754 0.000003473 -0.000002568 -0.000002218 0.000008610 -0.000002019 -0.000012502 0.000003600 0.000003396 0.000002383 0.000005375 0.000002324 0.000002383 0.000001654 -0.000001220 0.000003425 -0.000001156 -0.000003859 -0.000000498 -0.000003082 0.000001667 -0.000003016 0.000000972 0.000002003 -0.000001707 0.000003657 0.000000377 -0.000000486 -0.000002270 -0.000001534 -0.000002055 -0.000003228 -0.000002739 0.000005008 -0.000002726 -0.000002604 -0.000005126 -0.000000221 0.000000475 -0.000002940 0.000004726 -0.000000282 -0.000002981 0.000001034 0.000000442 -0.000001012 0.000002596 -0.000002160 0.000007429 -0.000003458 0.000003824 0.000010858 -0.000001775 0.000011498 -0.000010113 -0.000007708 -0.000001701 0.000007006 0.000001974 -0.000001969 0.000006008 -0.000009748 0.000003816 0.000008161 0.000001660 -0.000004649 -0.000002594 -0.000006637 0.000002502 -0.000000223 0.000002573 -0.000003611 0.000002001 -0.000008702 0.000002933 0.000003778 0.000003226 0.000001597 -0.000002293 0.000001713 -0.000001656 -0.000005256 -0.000000640 -0.000000037 -0.000007419 0.000003275 -0.000000508 -0.000007016 0.000003593 0.000002273 -0.000006011 0.000005708 312.23689999999976 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,7,8,5,6,10,25,13,24,11,12,9,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3/rA:53OONNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s9;s1s10;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s1;s2s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000071135 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,7,8,5,6,10,25,13,24,11,12,9,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3/rA:53OONNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s9;s1s10;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s1;s2s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6846.inp" -scrdir="/scratch/" chk=000071135-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 000071135 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000572 0.000110 0.075568 0.023770 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.690799e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2083.3927076570 306 712 306 92 92 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 53 53 53 1.00e+00 60 F C21H28N2O2 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 0 312.23689999999976 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,7,8,5,6,10,25,13,24,11,12,9,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3/rA:53OONNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s9;s1s10;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s1;s2s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3717428 0.0774383 0.0678044 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= 21321 NPrTT= 107562 LenC2= 16774 LenP2D= 51134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.55D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 278 278 278 278 278 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1075.12447212162 -1075.23489090169 -0.110418780070 -1075.46220918649 -0.227318284803 -1075.47599059542 -0.013781408927 -1075.48502465319 -0.009034057772 -1075.48560819316 -0.000583539975 -1075.48565857639 -0.000050383220 -1075.48566792284 -0.000009346451 -1075.48574477294 -0.000076850099 -1075.48574996694 -0.000005194006 -1075.48574811374 0.000001853200 -1075.48575033344 -0.000002219697 -1075.48575038164 -0.000000048201 -1075.48575038239 -0.000000000746 -1075.48575038260 -0.000000000213 -1075.48575038255 0.000000000046 -1075.48575038 16 1.069979247414e+03 -6.670402627569e+03 2.441544922116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 402653184 MDV= 402460019 LenX= 402460019 LenY= 402365942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 3.61D+02 9.26D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 7.80D+01 1.82D+00. 159 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 2.87D-01 4.31D-02. 159 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 5.41D-05 6.22D-04. 84 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.44D-08 9.41D-06. 4 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.61D-12 7.08D-08. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.39D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 727 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.958 -5.300 251.281 -9.571 5.198 209.557 365.288 -8.497 422.665 -31.871 17.177 445.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9540.400S Thu Jun 8 22:40:28 2017 -18.76034 -18.75276 -13.99161 -13.98689 -9.94919 -9.94369 -9.93823 -9.93757 -9.91577 -9.91476 -9.91439 -9.91344 -9.91280 -9.91180 -9.91116 -9.90580 -9.90495 -9.90459 -9.90441 -9.90412 -9.90351 -9.90316 -9.90226 -9.90039 -9.89825 -0.93590 -0.91677 -0.85814 -0.82455 -0.77616 -0.77031 -0.71163 -0.69510 -0.68760 -0.67318 -0.67060 -0.66829 -0.65785 -0.62014 -0.58385 -0.57455 -0.55580 -0.54976 -0.53842 -0.53672 -0.53288 -0.51177 -0.48782 -0.46366 -0.46152 -0.45381 -0.43950 -0.43710 -0.42591 -0.41802 -0.41532 -0.40879 -0.40694 -0.39890 -0.39526 -0.39190 -0.38575 -0.38244 -0.37654 -0.37176 -0.36817 -0.35988 -0.35738 -0.35257 -0.34340 -0.33783 -0.32550 -0.32324 -0.31560 -0.31031 -0.30892 -0.30351 -0.29661 -0.29561 -0.29274 -0.28822 -0.28186 -0.27649 -0.26007 -0.22733 -0.22620 -0.22173 -0.21408 -0.20899 -0.20368 -0.17076 -0.16332 -0.04748 -0.04129 -0.03054 -0.02402 0.04145 0.05592 0.07929 0.08451 0.08591 0.08916 0.09180 0.09554 0.09760 0.10241 0.10629 0.11547 0.11657 0.12457 0.12587 0.12934 0.13218 0.13439 0.13705 0.13887 0.14045 0.14403 0.15053 0.15386 0.15656 0.16012 0.16684 0.16877 0.17529 0.17688 0.18258 0.18542 0.18918 0.19210 0.19316 0.19526 0.19821 0.20244 0.20898 0.21715 0.21856 0.22065 0.22215 0.22303 0.22603 0.23511 0.24177 0.24498 0.25671 0.26185 0.26853 0.27254 0.28155 0.28427 0.28641 0.29434 0.29684 0.30697 0.31180 0.31395 0.31999 0.32256 0.32771 0.33476 0.33781 0.34058 0.34395 0.34733 0.35216 0.35479 0.36058 0.36558 0.36855 0.36997 0.37308 0.37604 0.38015 0.38996 0.39570 0.39599 0.40024 0.40333 0.40893 0.41021 0.41794 0.42216 0.42832 0.43281 0.44853 0.45465 0.45627 0.46398 0.47272 0.47729 0.48107 0.48722 0.49917 0.50360 0.50470 0.52899 0.53289 0.54353 0.56686 0.57094 0.57343 0.59430 0.60860 0.61556 0.61933 0.62570 0.63209 0.64066 0.65233 0.65776 0.66369 0.67910 0.69766 0.69993 0.72068 0.72487 0.74933 0.76791 0.78354 0.79014 0.79091 0.82509 0.84177 0.84619 0.85674 0.87073 0.87896 0.88606 0.89153 0.90160 0.90427 0.91608 0.91940 0.92170 0.92861 0.93804 0.95192 0.95884 0.96252 0.98019 0.98756 1.00257 1.01292 1.01713 1.03126 1.03966 1.05253 1.05973 1.07606 1.08104 1.09212 1.09519 1.10029 1.10818 1.11758 1.12472 1.14600 1.15133 1.16810 1.17251 1.19801 1.20326 1.21150 1.22104 1.22563 1.23061 1.24521 1.26785 1.30754 1.32106 1.35316 1.36858 1.37911 1.39714 1.50186 1.52164 1.54147 1.57016 1.63767 1.65943 1.76069 22.31061 22.39318 22.46687 22.51138 22.53907 22.55381 22.55982 22.56496 22.57518 22.58259 22.59637 22.62163 22.64367 22.65309 22.66482 22.68669 22.69372 22.69802 22.70646 22.77371 22.80145 31.54369 31.57152 41.47850 41.53654 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 O 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 -0.260531 -0.426831 -0.139868 -0.083408 -0.362564 -0.376279 -0.393010 -0.384225 -0.314391 -0.349814 0.446951 0.467365 -0.271615 -0.435536 -0.455463 -0.372177 -0.347531 -0.225775 -0.224765 -0.247462 -0.241480 -0.245219 -0.244738 -0.240704 -0.317224 0.232197 0.188454 0.191809 0.232444 0.186321 0.208792 0.197106 0.190102 0.194872 0.197842 0.221437 0.188514 0.203090 0.226636 0.228399 0.261691 0.243621 0.222521 0.223639 0.223601 0.224171 0.226925 0.227146 0.178741 0.187691 0.231695 0.177095 0.329739 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 25 O O N N C C C C C C C C C C C C C C C C C C C C C -0.260531 -0.097092 -0.139868 -0.083408 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.6289 13.9159 22.4069 24.8293 46.1447 51.3493 59.3435 67.5369 76.3697 89.6062 91.8464 113.3868 128.0698 170.9134 192.6910 211.8753 227.8285 232.1614 257.8144 266.5174 275.7089 293.2590 326.0903 344.6376 345.7011 401.7848 402.4265 409.4489 419.1994 468.7324 481.3318 487.3530 525.3948 555.5752 605.1211 613.7019 618.2270 627.7166 647.5642 700.3330 711.9174 754.4470 757.8295 769.0278 808.6721 816.8827 830.7197 841.2365 847.1735 848.8110 851.3444 858.0775 862.8091 919.4498 936.7928 950.3402 974.0251 985.8542 989.8589 991.4075 993.6535 994.1082 999.7817 1005.2458 1014.0345 1017.7600 1025.3361 1027.6301 1051.4363 1056.0924 1073.2861 1078.5694 1082.0838 1091.4100 1095.1966 1105.4746 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