Gaussian 09 GINC-KIMIK2069 CBGUSER 000224728 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.22279999999984 0 1 AuxInfo=1/0/N:13,14,11,23,9,10,6,5,18,22,20,15,8,19,7,17,21,16,12,3,4,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,21.2/rA:52ONNN2CCCCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s2s6;s2;s2;s7;s3s4;s9;s10;s12;s4;s16;s15s17;s17;s16;s1s19;s20s21;s1;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13662.inp" -scrdir="/scratch/" chk=000224728.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224728 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 23 21 23 8 9 10 7 12 38 12 16 6 7 24 25 8 26 27 11 28 29 30 13 31 32 14 33 34 35 36 37 15 39 40 41 42 43 44 18 45 17 20 18 19 46 21 47 22 48 22 49 50 51 52 1.3829 1.4458 1.5005 1.5012 1.5019 1.4943 1.4057 1.0178 1.348 1.3894 1.5319 1.5441 1.1082 1.106 1.5385 1.1092 1.1092 1.5349 1.1255 1.1128 1.1103 1.5299 1.1111 1.1138 1.5296 1.1149 1.1109 1.0951 1.0997 1.0931 1.4531 1.0956 1.0991 1.094 1.0955 1.0992 1.0942 1.3649 1.0858 1.4235 1.4346 1.436 1.4192 1.0908 1.3841 1.0871 1.372 1.0918 1.4269 1.0866 1.0935 1.0982 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 8 8 9 7 7 12 12 6 6 6 7 7 24 5 5 5 8 8 26 3 3 3 5 5 11 2 2 2 6 6 29 2 2 2 13 13 31 2 2 2 14 14 33 7 7 7 35 35 36 3 3 4 9 9 9 39 39 40 10 10 10 42 42 43 12 12 18 4 4 17 16 16 18 15 15 17 17 17 21 16 16 22 1 1 19 20 20 21 1 1 1 50 50 51 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 23 9 10 10 12 38 38 16 7 24 25 24 25 25 8 26 27 26 27 27 5 11 28 11 28 28 6 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 4 15 15 39 40 41 40 41 41 42 43 44 43 44 44 18 45 45 17 20 20 18 19 19 17 46 46 21 47 47 22 48 48 19 22 22 21 49 49 50 51 52 51 52 52 118.0027 111.2165 111.0518 111.1996 120.6 114.7779 115.9432 118.0111 111.8436 109.6907 110.3675 108.6626 110.6164 105.4441 111.1922 110.2923 110.5008 110.3222 109.4031 104.951 108.3854 111.1322 107.691 110.7666 109.7129 109.0938 109.2107 108.3922 112.9801 109.2048 110.4501 106.497 110.0165 112.8744 108.1318 110.2097 108.9071 106.5543 109.9744 108.1313 112.8849 108.8808 110.2454 106.5768 111.2191 110.4657 112.75 106.7042 107.7019 107.7394 119.4087 117.8358 122.645 112.0297 110.6235 111.118 106.8063 108.0582 108.0134 112.0708 110.6293 111.0956 106.841 108.072 107.9385 118.8622 119.5081 121.6237 122.5896 117.8219 119.587 117.6425 119.6875 122.67 120.2255 121.2104 118.5642 118.9519 120.594 120.4541 120.3339 118.0974 121.5686 113.3673 124.4678 122.1648 119.2749 120.4882 120.2369 110.4669 101.665 110.4822 110.8565 112.0671 110.8454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 38 38 38 7 7 38 38 16 16 12 12 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 3 5 5 5 28 28 28 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 3 3 4 4 12 12 45 45 4 4 20 20 4 4 17 17 16 16 19 19 16 16 18 18 17 17 47 47 16 16 48 48 1 1 19 19 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 12 12 12 12 12 12 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 19 22 50 51 52 6 29 30 6 29 30 13 31 32 13 31 32 14 33 34 14 33 34 5 11 28 5 11 28 4 15 4 15 3 15 17 20 8 26 27 8 26 27 8 26 27 3 11 28 3 11 28 3 11 28 2 29 30 2 29 30 2 29 30 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 18 45 18 45 17 46 17 46 18 19 18 19 22 48 22 48 15 46 15 46 21 47 21 47 1 22 1 22 21 49 21 49 20 49 20 49 179.2377 -0.8545 62.6206 -179.6636 -61.954 -160.3678 -41.4893 76.289 75.2247 -165.8967 -48.1184 74.4726 -49.0826 -166.6995 -161.2035 75.2413 -42.3756 -160.8463 -42.0746 75.5759 74.7366 -166.4916 -48.8412 161.9033 -76.1562 43.276 -51.7113 70.2293 -170.3385 -11.9159 171.8023 -157.9317 25.7865 -174.1791 1.9158 -1.5115 178.9415 177.2189 54.5013 -61.088 -62.1431 175.1392 59.55 53.6141 -69.1036 175.3072 -70.1516 167.6843 47.1874 168.6138 46.4498 -74.0471 53.3128 -68.8512 170.6519 174.451 56.0792 -60.7168 -62.8485 178.7797 61.9837 52.1205 -66.2513 176.9527 177.7199 59.4252 -61.1819 -61.7356 179.9697 59.3626 59.1288 -59.1659 -179.773 -68.4352 50.6131 170.5839 56.6608 175.7091 -64.3201 173.2134 -67.7383 52.2325 -68.3863 50.7368 170.6024 173.3032 -67.5737 52.292 56.7186 175.8417 -64.2927 174.8581 -4.2592 -1.295 179.5878 0.1854 -179.7892 179.2832 -0.6915 0.4736 -179.4891 -179.9871 0.0502 179.5228 -0.586 -0.0383 179.853 0.1863 -179.8383 -179.8521 0.1232 -0.0289 -179.947 -179.9896 0.0922 179.9053 -0.0049 -0.1764 179.9134 0.005 179.9442 -179.8824 0.0569 -179.8829 0.1777 0.017 -179.9224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 312 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 14985 LenP2D= 45315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.58D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00225 0.00238 0.00302 0.00319 0.00371 0.00408 0.00416 0.00511 0.00541 0.00611 0.01085 0.01568 0.01636 0.01705 0.01765 0.01799 0.01847 0.01915 0.01919 0.01922 0.01960 0.02043 0.02060 0.02071 0.02116 0.02160 0.02215 0.02389 0.03386 0.03484 0.03819 0.04100 0.04588 0.04641 0.04671 0.04737 0.04764 0.05284 0.05402 0.05415 0.05476 0.05503 0.05527 0.05565 0.05632 0.05661 0.05922 0.08253 0.08529 0.09357 0.09416 0.09467 0.09911 0.10603 0.12096 0.12337 0.12862 0.12909 0.12950 0.14583 0.15588 0.15846 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16032 0.16043 0.16051 0.16066 0.16205 0.16556 0.16900 0.17789 0.19638 0.19962 0.20505 0.21728 0.22115 0.22242 0.22531 0.22656 0.23458 0.24267 0.24639 0.24913 0.25051 0.25284 0.25802 0.26219 0.28083 0.28257 0.28774 0.29070 0.29323 0.29581 0.29607 0.31208 0.31583 0.32138 0.32229 0.32298 0.32428 0.32494 0.32597 0.32672 0.32718 0.32814 0.33034 0.33398 0.33655 0.33692 0.33773 0.33800 0.33908 0.34050 0.34249 0.34285 0.34344 0.34403 0.34433 0.34469 0.34605 0.34703 0.34745 0.35026 0.35239 0.35310 0.35822 0.36672 0.38490 0.38939 0.39316 0.39935 0.41518 0.41801 0.44451 0.45161 0.45987 0.47269 0.49507 0.50568 0.51300 0.53779 RFO step: Lambda=-7.91528150D-08. 1 2 3 0.00151046 0.00000102 0.00000000 0.00000058 0.00000004 0.00000004 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 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 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-0.00011 0.00004 0.00000 0.00016 0.00011 0.00005 0.00000 0.00005 0.00014 0.00009 0.00018 -0.00007 -0.00003 -0.00011 -0.00007 0.00003 0.00008 -0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00005 0.00003 -0.00001 -0.00002 -0.00006 2.66226 2.76429 2.80904 2.81210 2.81257 2.79210 2.62248 1.92881 2.55645 2.62398 2.91941 2.92510 2.09404 2.10380 2.91688 2.09266 2.09109 2.92530 2.09004 2.09095 2.12148 2.91206 2.11795 2.08868 2.91231 2.08867 2.11828 2.09024 2.08499 2.09158 2.74296 2.08864 2.08589 2.09074 2.08846 2.08562 2.09073 2.61856 2.07191 2.73978 2.69808 2.72261 2.68780 2.07162 2.65083 2.07014 2.64647 2.06809 2.70450 2.06822 2.09370 2.07904 2.09363 2.05309 1.96723 1.96503 1.96478 2.15949 2.05623 2.05791 2.06208 1.98395 1.91373 1.92146 1.88715 1.90407 1.84828 1.96340 1.90667 1.91851 1.92647 1.89162 1.85397 1.91006 1.94081 1.84995 1.95920 1.91462 1.88577 1.97306 1.88609 1.94551 1.89086 1.91059 1.85285 1.97074 1.94365 1.88119 1.91662 1.89155 1.85536 1.97136 1.88164 1.94315 1.89066 1.91615 1.85616 1.93131 1.91808 1.93934 1.88892 1.88768 1.89731 2.06857 2.07390 2.14063 1.95441 1.91917 1.92913 1.88221 1.87781 1.89946 1.95424 1.91933 1.92896 1.88288 1.87784 1.89895 2.08168 2.08926 2.11223 2.14721 2.07444 2.06152 2.03928 2.09662 2.14728 2.09539 2.10274 2.08505 2.09967 2.10680 2.07671 2.11649 2.05490 2.11179 2.02202 2.16432 2.09685 2.09521 2.08258 2.10540 1.94717 1.83390 1.94686 1.91161 1.91080 1.91191 3.13701 -0.00488 1.07518 -3.13807 -1.06793 -2.68036 -0.58779 1.44181 1.35709 -2.83353 -0.80393 1.33181 -0.83400 -2.86267 -2.70550 1.41187 -0.61680 -2.69507 -0.60678 1.42285 1.34110 -2.85380 -0.82416 2.65507 -1.45369 0.59155 -0.63801 1.53642 -2.70153 -0.04022 3.11547 -3.03019 0.12550 -3.11104 0.01588 -0.01229 3.13440 3.06677 0.92105 -1.10679 -1.10204 3.03543 1.00758 0.92471 -1.22100 3.03433 -1.17370 2.94581 0.84905 2.98031 0.81663 -1.28013 0.97789 -1.18579 3.00064 3.12572 1.03588 -0.97738 -1.02289 -3.11273 1.15719 1.00075 -1.08909 -3.10235 3.05819 0.97307 -1.12762 -1.07854 3.11953 1.01884 1.03489 -1.05023 3.13226 -1.07686 1.01537 3.11290 1.10372 -3.08724 -0.98971 3.12360 -1.06736 1.03017 -1.06909 1.02398 3.12086 3.13101 -1.05911 1.03778 1.11092 -3.07920 -0.98231 3.11801 -0.01836 -0.00888 3.13794 -0.00237 -3.14045 3.13393 -0.00415 0.00167 -3.13891 3.13821 -0.00237 3.13934 -0.00352 0.00258 -3.14027 0.00561 -3.13946 -3.13703 0.00108 0.00018 -3.13998 -3.14033 0.00269 -3.14003 0.00186 0.00016 -3.14114 -0.00061 3.14072 -3.14090 0.00043 3.14025 -0.00108 -0.00167 3.14019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.006047 0.001510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.516892e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 23 21 23 8 9 10 7 12 38 12 16 6 7 24 25 8 26 27 11 28 29 30 13 31 32 14 33 34 35 36 37 15 39 40 41 42 43 44 18 45 17 20 18 19 46 21 47 22 48 22 49 50 51 52 1.4088 1.4628 1.4865 1.4881 1.4884 1.4775 1.3877 1.0207 1.3528 1.3886 1.5448 1.5479 1.1081 1.1133 1.5436 1.1074 1.1066 1.548 1.106 1.1065 1.1226 1.541 1.1208 1.1052 1.5411 1.1053 1.1209 1.1061 1.1033 1.1068 1.4515 1.1053 1.1038 1.1064 1.1052 1.1037 1.1064 1.3857 1.0964 1.4498 1.4278 1.4408 1.4223 1.0963 1.4027 1.0955 1.4004 1.0944 1.4312 1.0945 1.1079 1.1002 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 8 8 9 7 7 12 12 6 6 6 7 7 24 5 5 5 8 8 26 3 3 3 5 5 11 2 2 2 6 6 29 2 2 2 13 13 31 2 2 2 14 14 33 7 7 7 35 35 36 3 3 4 9 9 9 39 39 40 10 10 10 42 42 43 12 12 18 4 4 17 16 16 18 15 15 17 17 17 21 16 16 22 1 1 19 20 20 21 1 1 1 50 50 51 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 23 9 10 10 12 38 38 16 7 24 25 24 25 25 8 26 27 26 27 27 5 11 28 11 28 28 6 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 4 15 15 39 40 41 40 41 41 42 43 44 43 44 44 18 45 45 17 20 20 18 19 19 17 46 46 21 47 47 22 48 48 19 22 22 21 49 49 50 51 52 51 52 52 117.6279 112.7001 112.5747 112.5713 123.7285 117.8147 117.9093 118.148 113.6693 109.655 110.0917 108.1272 109.0894 105.8992 112.4993 109.2432 109.9261 110.3723 108.3798 106.2251 109.4394 111.1984 105.9909 112.2554 109.6975 108.0515 113.0457 108.0602 111.4678 108.3435 109.4703 106.163 112.9122 111.3641 107.7837 109.8157 108.3783 106.3047 112.953 107.8001 111.3335 108.3249 109.7961 106.3516 110.6632 109.8994 111.1173 108.2245 108.1558 108.7005 118.5208 118.8219 122.6516 111.9783 109.958 110.536 107.8423 107.5899 108.8307 111.9708 109.9668 110.526 107.8802 107.5903 108.8012 119.2691 119.7038 121.0264 123.0246 118.8546 118.1201 116.8452 120.1273 123.0275 120.0559 120.4819 119.4618 120.3004 120.7093 118.9903 121.2632 117.7324 121.0044 115.8603 123.9977 120.142 120.0469 119.332 120.6212 111.5623 105.0734 111.5448 109.5286 109.4831 109.5462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 21 21 21 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 38 38 38 7 7 38 38 16 16 12 12 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 3 5 5 5 28 28 28 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 3 3 4 4 12 12 45 45 4 4 20 20 4 4 17 17 16 16 19 19 16 16 18 18 17 17 47 47 16 16 48 48 1 1 19 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 12 12 12 12 12 12 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 19 22 50 51 52 6 29 30 6 29 30 13 31 32 13 31 32 14 33 34 14 33 34 5 11 28 5 11 28 4 15 4 15 3 15 17 20 8 26 27 8 26 27 8 26 27 3 11 28 3 11 28 3 11 28 2 29 30 2 29 30 2 29 30 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 18 45 18 45 17 46 17 46 18 19 18 19 22 48 22 48 15 46 15 46 21 47 21 47 1 22 1 22 21 49 21 49 20 49 20 179.7436 -0.271 61.5988 -179.8028 -61.1926 -153.5355 -33.638 82.6484 77.8192 -162.2833 -45.9969 76.3404 -47.7517 -163.9869 -155.0125 80.8954 -35.3398 -154.3575 -34.7155 81.5692 76.9302 -163.4279 -47.1431 152.1169 -83.2959 33.8904 -36.5622 88.0251 -154.7887 -2.3266 178.5178 -173.6399 7.2045 -178.2272 0.8941 -0.6985 179.5995 175.7009 52.7659 -63.4234 -63.1492 173.9158 57.7265 52.9795 -69.9555 173.8552 -67.2238 168.8069 48.6662 170.7756 46.8063 -73.3344 56.0469 -67.9224 171.937 179.1143 59.3793 -55.9791 -58.5862 -178.3212 66.3204 57.3559 -62.3791 -177.7375 175.2312 55.7603 -64.593 -61.7844 178.7446 58.3913 59.3072 -60.1637 179.4829 -61.7256 58.1475 178.3284 63.2124 -176.9145 -56.7336 178.9448 -61.182 58.9989 -61.2921 58.6297 178.7732 179.3686 -60.7096 59.4339 63.6208 -176.4575 -56.3139 178.6269 -1.0738 -0.4919 179.8074 -0.1421 -179.9358 179.5546 -0.2391 0.0997 -179.84 179.8038 -0.1359 179.8617 -0.2077 0.145 -179.9244 0.3181 -179.886 -179.7441 0.0518 0.0143 -179.9063 -179.9215 0.1579 -179.9121 0.1019 0.0098 -179.9762 -0.0323 179.9505 -179.9606 0.0221 179.921 -0.0615 -0.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 AuxInfo=1/0/N:13,14,11,23,9,10,6,5,18,22,20,15,8,19,7,17,21,16,12,3,4,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,21.2/rA:52ONNN2CCCCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s2s6;s2;s2;s7;s3s4;s9;s10;s12;s4;s16;s15s17;s17;s16;s1s19;s20s21;s1;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4726360 0.0786754 0.0752502 -9.95284 -9.94348 -9.92715 -9.92548 -9.90960 -9.90773 -9.90705 -9.90635 -9.90571 -9.90564 -9.90192 -9.89552 -9.89068 -9.88834 -9.87673 -9.87143 -9.87129 -9.87004 -0.97231 -0.87578 -0.82231 -0.82009 -0.76482 -0.72976 -0.71584 -0.68326 -0.67956 -0.67863 -0.66197 -0.63907 -0.62508 -0.59398 -0.57831 -0.55343 -0.54920 -0.54537 -0.53172 -0.51956 -0.49546 -0.48598 -0.47500 -0.46345 -0.43136 -0.42251 -0.41979 -0.41668 -0.41278 -0.40892 -0.39792 -0.38931 -0.38282 -0.38176 -0.37741 -0.37307 -0.36482 -0.36137 -0.35633 -0.35228 -0.34386 -0.33791 -0.32921 -0.32670 -0.32070 -0.31718 -0.31285 -0.31008 -0.30517 -0.30075 -0.29397 -0.28836 -0.28265 -0.27518 -0.27392 -0.26705 -0.26520 -0.26123 -0.22052 -0.20114 -0.19401 -0.16109 -0.15435 -0.06387 -0.02132 -0.00732 0.05570 0.05860 0.06915 0.08749 0.08985 0.09344 0.09582 0.10457 0.10654 0.10927 0.11461 0.11689 0.12197 0.12521 0.12939 0.13397 0.14202 0.14337 0.14869 0.15269 0.15796 0.16144 0.16334 0.16559 0.17127 0.17464 0.18050 0.18079 0.18584 0.18824 0.18941 0.19311 0.19692 0.20038 0.20362 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 0.5318 0.5283 -1.0563 1.2953 -122.7601 -140.6731 -127.5107 2.7397 -16.1201 2.0158 7.5545 -10.3585 2.8040 2.7397 -16.1201 2.0158 -165.8333 -11.0870 -5.5383 -13.4300 -9.3936 83.3353 -76.6939 -6.8233 0.9504 -4.5919 -14995.9162 -1997.5378 -1269.7983 -3.5269 -662.4814 21.5661 150.1128 -69.8821 146.3744 -3061.8349 -2717.1938 -544.4254 34.0128 8.4988 57.4611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:13,14,11,23,9,10,6,5,18,22,20,15,8,19,7,17,21,16,12,3,4,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,21.2/rA:52ONNN2CCCCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s2s6;s2;s2;s7;s3s4;s9;s10;s12;s4;s16;s15s17;s17;s16;s1s19;s20s21;s1;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441431 0.0794843 0.0755968 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= 262 263 263 263 264 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 14984 LenP2D= 45257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.68D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 262 262 263 263 264 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -979.105720337160 -979.257654141306 -0.151933804146 -979.528275001676 -0.270620860369 -979.525146341343 0.003128660333 -979.549661267275 -0.024514925931 -979.553133950844 -0.003472683569 -979.553346494191 -0.000212543347 -979.553372311043 -0.000025816852 -979.553377311935 -0.000005000892 -979.553556677765 -0.000179365830 -979.553561280537 -0.000004602772 -979.553560870247 0.000000410290 -979.553561392348 -0.000000522101 -979.553561408337 -0.000000015990 -979.553561408933 -0.000000000595 -979.553561409043 -0.000000000111 -979.553561409091 -0.000000000048 -979.553561409 17 9.750832957751e+02 -5.924115743082e+03 2.146774670371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270942 IEndB= 270942 NGot= 402653184 MDV= 402482115 LenX= 402482115 LenY= 402398730 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. 2.09244271e-01 2.07849094e-01 -4.15580580e-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 8 7 7 7 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 -0.008555613 -0.005511651 -0.002836083 0.009501589 0.000905939 -0.015974238 -0.011160865 0.007426082 0.014043682 0.004056652 0.000363610 0.000254155 -0.004135750 -0.001062238 0.006293618 0.002294132 -0.000335292 -0.001133943 0.002307159 -0.002975594 0.000114428 -0.002658841 -0.004887094 0.015704032 -0.006738276 -0.007039681 0.007576339 -0.008584136 0.004421808 0.007391382 -0.010919462 0.001408814 0.005533588 0.007252112 -0.003076072 -0.003458099 0.000529333 0.000052418 0.003452359 -0.002128506 -0.002272382 0.002145241 0.013879491 0.008649944 0.003890070 0.010260328 0.012134898 0.012434940 -0.007621226 -0.007369174 -0.006800482 -0.014664779 -0.005256005 0.000679121 0.015513457 0.003642728 -0.006952354 0.020301603 0.005615518 -0.008286627 -0.003050824 -0.001012236 0.000579800 -0.016883437 -0.007382096 0.001434534 -0.007260090 -0.007902509 -0.008964660 -0.000584754 -0.000081349 0.001009261 -0.000960968 0.000004976 -0.004211549 -0.000411317 0.003710328 -0.001451516 0.002884521 0.002074596 -0.001125071 0.001698597 0.001553358 -0.013322447 -0.002693640 -0.003652745 -0.001246845 0.001505060 -0.001715814 -0.005648276 0.000831532 0.001146830 -0.004961416 -0.002293049 0.005253914 -0.001125254 0.006440062 -0.000570466 0.002624456 0.003734669 0.001276022 -0.003547094 0.004136046 0.003827558 0.004893176 -0.003421956 -0.000897853 0.000017497 0.004158936 0.000630627 -0.008557401 0.002974987 -0.001969724 -0.004845419 0.000386688 0.005980592 -0.001787826 -0.002164650 -0.003083879 0.001654531 0.007988463 0.000752996 0.001252641 0.005729921 -0.002461637 0.000415903 -0.002916589 0.002311123 0.001394891 -0.001525857 -0.006715397 -0.004079680 0.003740647 -0.001504444 -0.005622796 -0.000915643 -0.002028316 -0.003084926 -0.003738293 -0.002805488 -0.002032133 0.001589137 0.000893391 0.000110656 -0.002121089 0.001305072 0.004547922 -0.002860344 0.007720489 0.005082651 -0.004154804 0.001592008 0.007110545 0.001429636 -0.001086502 0.009414713 0.020301603 0.005913126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.564265146304 -979.564281917494 -0.000016771190 -979.564281836307 0.000000081187 -979.564281964483 -0.000000128176 -979.564281974474 -0.000000009990 -979.564281978850 -0.000000004377 -979.564281978898 -0.000000000047 -979.564281978926 -0.000000000029 -979.564281979 8 9.745104076658e+02 -5.905069388568e+03 2.137509515796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270942 IEndB= 270942 NGot= 402653184 MDV= 402482115 LenX= 402482115 LenY= 402398730 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784216 -14.008418 -13.977462 -13.972910 -9.966189 -9.955524 -9.946138 -9.928819 -9.927317 -9.913007 -9.911776 -9.911678 -9.910893 -9.909367 -9.908716 -9.903900 -9.895803 -9.895189 -9.894454 -9.883238 -9.876947 -9.876262 -9.875157 -0.959063 -0.877591 -0.826166 -0.821320 -0.759337 -0.726740 -0.715335 -0.681638 -0.679240 -0.674222 -0.659039 -0.640682 -0.624455 -0.596564 -0.579104 -0.555706 -0.552444 -0.543021 -0.533868 -0.520925 -0.495869 -0.488849 -0.470915 -0.461447 -0.431848 -0.422923 -0.421319 -0.413676 -0.409856 -0.406714 -0.399719 -0.389215 -0.383795 -0.381759 -0.376600 -0.371418 -0.364555 -0.359095 -0.354768 -0.352460 -0.345265 -0.338005 -0.331509 -0.329190 -0.319829 -0.319263 -0.312857 -0.310440 -0.306755 -0.300968 -0.297092 -0.292128 -0.285655 -0.276203 -0.273323 -0.272548 -0.268220 -0.263672 -0.217956 -0.199893 -0.194344 -0.160325 -0.152144 -0.066637 -0.021221 -0.006442 0.049275 0.058909 0.062276 0.085625 0.086861 0.092835 0.094478 0.101854 0.105714 0.108508 0.112251 0.113023 0.123110 0.125361 0.128068 0.133358 0.140890 0.142524 0.147414 0.152489 0.157163 0.159341 0.162446 0.163797 0.168560 0.170173 0.172793 0.176153 0.179125 0.181308 0.184592 0.187543 0.190706 0.192426 0.194150 0.196747 0.201601 0.211343 0.212804 0.215414 0.221128 0.224975 0.230449 0.234376 0.235471 0.243308 0.247803 0.257042 0.259074 0.266306 0.271371 0.273782 0.280995 0.285482 0.287164 0.294086 0.299897 0.301385 0.308553 0.312772 0.313520 0.320300 0.328123 0.331139 0.335486 0.341572 0.350399 0.352104 0.353668 0.364507 0.369145 0.372054 0.376622 0.381368 0.387660 0.389646 0.394959 0.396906 0.402708 0.409703 0.410819 0.416627 0.418959 0.429729 0.434057 0.441505 0.445304 0.448796 0.455888 0.464009 0.470145 0.475235 0.476495 0.482667 0.494990 0.504505 0.509204 0.520694 0.537014 0.545228 0.549831 0.552409 0.575783 0.588909 0.615775 0.618083 0.637478 0.652844 0.664434 0.675757 0.698667 0.711550 0.719694 0.728415 0.733890 0.760660 0.774153 0.792994 0.802961 0.823661 0.833249 0.867495 0.869376 0.873733 0.884090 0.900019 0.913751 0.918261 0.921677 0.927163 0.953902 0.968661 0.973466 0.978964 0.987720 0.996899 1.006823 1.012102 1.025348 1.035195 1.048595 1.054547 1.056900 1.061529 1.066049 1.079622 1.084795 1.088409 1.094289 1.101979 1.110267 1.117240 1.122481 1.126954 1.135505 1.147785 1.166922 1.183586 1.188092 1.215791 1.232420 1.243178 1.257866 1.276217 1.300906 1.346705 1.362542 1.371852 1.388171 1.410975 1.454677 1.472372 1.505872 1.564517 1.606211 1.800378 22.284720 22.463295 22.492851 22.517614 22.535549 22.540450 22.563699 22.574160 22.597315 22.602272 22.641522 22.652218 22.652963 22.666745 22.683542 22.696480 22.732015 22.751540 22.791183 31.546702 31.560227 31.606534 41.566909 29.116624 22.045256 22.049571 22.045574 15.956609 15.956837 15.958386 15.959891 15.954183 15.954602 15.959076 15.959188 15.958455 15.953640 15.954539 15.954748 15.954133 15.953432 15.957346 15.957216 15.957174 15.957117 15.956275 2.536231 1.821222 1.709155 1.804842 1.634872 1.606761 1.487546 1.526544 1.390841 1.631638 1.642823 1.446288 1.686159 1.458010 1.534200 1.676562 1.388143 1.455854 1.419096 1.321827 1.329996 1.633185 1.369823 1.328887 1.218678 1.234846 1.214004 1.342397 1.297283 1.148363 1.038973 1.274230 1.062088 1.202518 1.144961 1.116268 1.213856 1.375756 1.127369 1.254535 1.090150 1.576596 1.108814 1.258760 1.128273 1.190031 1.319515 1.434580 1.233177 1.157435 1.223478 1.213328 1.206204 1.265301 2.073196 1.278724 1.457713 1.180560 1.605681 1.422794 1.850291 1.756149 1.687954 1.497734 1.704368 1.488265 1.886312 1.512404 1.536021 1.094289 1.055720 1.037839 1.188014 1.146679 1.256578 1.327871 1.229993 1.341805 1.302010 1.169873 1.131852 1.392516 1.820300 1.314563 1.160518 1.286651 1.406207 1.302238 1.174876 1.047587 1.167182 1.278058 1.189135 1.362146 1.312017 1.107291 1.158127 0.975691 1.155652 1.224568 1.333308 1.274309 1.571571 1.330064 1.525961 1.168469 1.254896 1.273972 1.497094 1.276687 1.123643 1.546929 1.414094 1.421788 1.367161 1.448363 1.435027 1.498095 1.416492 1.538386 1.458912 1.908270 1.876195 1.550584 1.523607 1.564626 1.504333 1.432393 1.819432 1.670300 1.698919 1.616539 1.601262 1.844657 1.710453 1.754785 1.573978 1.967242 1.730687 1.555048 1.711812 2.055834 2.240590 1.991618 2.313134 2.132160 2.155830 2.296550 1.646294 2.097101 2.060033 1.969086 1.966341 1.969585 1.765059 1.946855 1.943922 2.054039 1.993207 2.097823 2.399248 1.896646 2.181963 2.127602 2.087149 2.074528 2.515926 1.896613 2.404406 2.079636 2.263625 2.441567 2.410825 2.438079 2.818396 2.358274 2.215452 2.464638 2.117855 2.262417 2.202938 2.300580 2.251900 2.775694 2.424313 2.454021 2.641191 2.778572 2.898763 2.708514 2.838721 2.900919 2.888495 2.960801 2.877002 2.996668 2.783982 2.780190 2.855612 2.934041 2.834871 2.858324 2.909531 2.854452 2.745504 2.711775 2.497630 2.728254 2.780011 2.734746 2.723569 2.641928 2.641024 2.733829 2.648579 2.803670 2.646194 2.664487 2.561018 2.595525 2.697400 2.661705 2.680397 2.759932 2.657047 2.776844 2.659179 2.650897 2.706659 2.760310 2.850908 2.825356 2.829599 2.951074 2.752948 2.856812 3.395029 3.213267 3.694149 3.529635 4.122711 5.364649 57.411181 57.408793 57.409568 57.390531 57.410072 57.409238 57.410918 57.400770 57.410083 57.403747 57.383579 57.389779 57.383248 57.386290 57.399835 57.378964 57.399541 57.393514 57.380959 80.070299 80.071895 80.070433 105.841339 9.745104076658D+02 PT5762.800S Fri Dec 1 23:54:47 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 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 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|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 1.13228 0.85939 0.94277 0.89230 1.05151 1.26872 1.13072 0.23880 0.44741 0.30035 1.15956 0.83070 0.84022 0.79660 0.94882 0.88598 1.13016 0.12625 0.05502 0.34029 1.15921 0.83101 0.82178 0.78351 0.99435 1.11899 0.97591 0.18260 0.38960 0.14235 1.15965 0.83039 0.87398 0.75709 0.95151 0.97521 1.02775 0.02956 0.30261 0.15005 1.17429 0.81413 0.72206 0.64004 0.86577 0.89270 0.90572 0.08668 0.14368 0.20577 1.17428 0.81417 0.72481 0.60718 0.86552 0.88255 0.91750 0.05817 0.13898 0.19501 1.17438 0.81413 0.73193 0.56348 0.86673 0.82798 0.88056 0.01248 0.00232 0.14128 1.17436 0.81415 0.73075 0.63920 0.88530 0.83694 0.89971 0.09503 0.09915 0.17499 1.17435 0.81423 0.73377 0.61237 0.79224 0.92445 0.90540 0.07645 0.14505 0.13355 1.17435 0.81423 0.73337 0.61603 0.93220 0.81650 0.87361 0.17866 0.03400 0.13536 1.17422 0.81424 0.72576 0.68662 0.93491 0.87376 0.91658 0.25049 0.14958 0.21834 1.17439 0.81416 0.77480 0.28385 0.84067 0.82668 0.88678 -0.04366 0.15462 0.13130 1.17423 0.81432 0.72849 0.66761 0.92433 0.90265 0.89273 0.22502 0.18599 0.17935 1.17423 0.81432 0.72812 0.66838 0.92367 0.88974 0.90692 0.23111 0.16517 0.19789 1.17431 0.81409 0.74974 0.51710 0.91992 0.82444 0.89859 0.11033 0.19261 0.17682 1.17434 0.81385 0.76158 0.40394 0.85424 0.82947 0.91152 0.11522 0.18639 0.03904 1.17429 0.81389 0.75538 0.38691 0.90699 0.83377 0.89454 -0.14520 0.04841 -0.12281 1.17438 0.81400 0.75748 0.51362 0.91199 0.81285 0.89807 0.06737 0.21459 0.12018 1.17427 0.81400 0.74455 0.56781 0.90390 0.84765 0.90465 0.14867 0.23505 0.21336 1.17436 0.81398 0.75271 0.54363 0.90522 0.82107 0.89723 0.06286 0.20710 0.15231 1.17442 0.81397 0.77545 0.30712 0.77359 0.83995 0.94046 -0.00181 0.11833 -0.06215 1.17429 0.81408 0.74809 0.52782 0.91706 0.83147 0.90459 0.07347 0.19660 0.16185 1.17432 0.81428 0.75130 0.67877 0.89450 0.96943 0.78925 0.17841 0.19261 0.09793 0.51350 0.28512 0.51584 0.29684 0.51374 0.27060 0.51059 0.26854 0.50434 0.25752 0.51544 0.29114 0.51625 0.30085 0.51584 0.30025 0.51507 0.28575 0.51469 0.28266 0.51569 0.30048 0.51459 0.26849 0.51042 0.23233 0.51590 0.28285 0.50358 0.22761 0.51710 0.27335 0.51012 0.25512 0.51463 0.27443 0.51695 0.27492 0.51003 0.25381 0.51457 0.27455 0.51913 0.25325 0.51821 0.23930 0.51481 0.22543 0.51412 0.22843 0.51900 0.23391 0.51762 0.26143 0.51435 0.24308 0.51747 0.26097 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 O N N N 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 -0.264244 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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 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 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|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 1.13233 0.85937 0.94450 0.90218 1.04695 1.24815 1.13423 0.25197 0.43810 0.31346 1.15942 0.83087 0.82911 0.77091 0.97875 0.89746 1.12677 0.14524 0.05113 0.31502 1.15911 0.83114 0.81446 0.75803 1.00270 1.10040 1.01447 0.18409 0.35048 0.21033 1.15964 0.83040 0.87345 0.75685 0.94063 1.00912 1.00437 0.03191 0.30502 0.15455 1.17430 0.81416 0.72134 0.64722 0.86286 0.88994 0.90341 0.08651 0.14599 0.19796 1.17429 0.81418 0.72528 0.60709 0.86530 0.87776 0.91724 0.06153 0.13565 0.19540 1.17437 0.81414 0.73282 0.55503 0.86638 0.82650 0.89167 0.01593 -0.00733 0.13251 1.17436 0.81418 0.73071 0.63746 0.88500 0.83150 0.90501 0.10071 0.09131 0.18264 1.17436 0.81425 0.73410 0.61329 0.79622 0.93255 0.89175 0.08701 0.16017 0.11861 1.17436 0.81424 0.73347 0.61728 0.93523 0.82405 0.86139 0.18206 0.03487 0.14407 1.17426 0.81426 0.72561 0.69501 0.93016 0.86517 0.90993 0.24585 0.14648 0.21155 1.17439 0.81416 0.77575 0.26218 0.84203 0.84004 0.87545 -0.03153 0.14538 0.12100 1.17426 0.81434 0.72756 0.67543 0.91709 0.90663 0.87906 0.21425 0.20576 0.15873 1.17426 0.81434 0.72730 0.67631 0.92138 0.87636 0.90548 0.23710 0.15016 0.19453 1.17433 0.81413 0.74827 0.52288 0.90877 0.83833 0.88299 0.13004 0.17484 0.18340 1.17436 0.81387 0.76222 0.40314 0.85200 0.83644 0.89611 0.09985 0.17753 0.05558 1.17432 0.81392 0.75414 0.40672 0.89705 0.84336 0.87946 -0.13191 -0.00520 -0.08276 1.17441 0.81403 0.75711 0.52914 0.89714 0.83017 0.87848 0.07172 0.20818 0.12501 1.17429 0.81403 0.74394 0.58045 0.89434 0.85953 0.88672 0.14551 0.23071 0.21319 1.17438 0.81400 0.75176 0.55403 0.89030 0.84103 0.88165 0.06683 0.20445 0.15816 1.17445 0.81401 0.77262 0.32768 0.76761 0.84601 0.91877 0.00864 0.09174 -0.03532 1.17434 0.81411 0.74752 0.54483 0.90354 0.83705 0.88994 0.09264 0.17078 0.17302 1.17435 0.81432 0.74796 0.68507 0.89017 0.95388 0.79083 0.17908 0.19635 0.10503 0.51300 0.28331 0.51271 0.30617 0.51431 0.28115 0.51171 0.26843 0.51171 0.24699 0.51767 0.28462 0.51221 0.31212 0.51288 0.30370 0.51812 0.27921 0.51855 0.27704 0.51260 0.30408 0.51047 0.28074 0.50866 0.23889 0.51045 0.29368 0.49935 0.21756 0.51273 0.27934 0.50898 0.26194 0.50963 0.28586 0.51248 0.28103 0.50896 0.26026 0.50969 0.28652 0.51480 0.26806 0.51553 0.24477 0.51153 0.23626 0.51325 0.23359 0.51587 0.24337 0.51202 0.26928 0.51323 0.24397 0.51198 0.26894 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 O N N N 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 -0.271248 -0.104683 -0.425203 -0.065947 -0.443689 -0.373713 -0.002003 -0.352866 -0.322294 -0.321023 -0.718292 0.181132 -0.673121 -0.677218 -0.377991 -0.071089 0.450911 -0.285392 -0.542709 -0.336581 0.313774 -0.347774 -0.537016 0.203683 0.181114 0.204536 0.219863 0.241301 0.197714 0.175673 0.183422 0.202668 0.204415 0.183321 0.208789 0.252450 0.195863 0.283090 0.207926 0.229081 0.204514 0.206496 0.230787 0.203783 0.217147 0.239694 0.252213 0.253160 0.240753 0.218707 0.242799 0.219075 0.00000 5.28419960e-01 1.34407359e-01 -3.63658094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3431 0.3416 -0.9243 1.6658 -122.7517 -141.2630 -128.6634 1.5176 -16.2441 4.0177 8.1410 -10.3703 2.2293 1.5176 -16.2441 4.0177 -156.3020 -10.6978 -2.2440 -11.9398 0.1372 93.6172 -74.4022 -9.5975 0.0411 -6.2241 -14748.6501 -2160.7600 -1327.7190 -74.9695 -603.5320 -2.3737 163.4049 -20.6645 147.1464 -3060.8741 -2667.2335 -574.1748 44.6639 41.9365 46.5358 0 -979.564282 7.702E-9 1.896E-5 6.0526505,-7.710073,1.6574225,1.1282879,-12.0771089,2.9870443 C01 [X(C19H29N3O1)] 0.52842 0.1344074 -0.3636581 @ -0.000024902 -0.000010446 -0.000010175 0.000039695 0.000016194 -0.000040672 0.000009821 0.000041004 0.000006990 -0.000065237 0.000000199 0.000017135 -0.000022894 0.000032360 -0.000031258 0.000027689 -0.000028994 0.000008284 0.000013666 -0.000030457 0.000014116 -0.000014364 -0.000001675 0.000017975 -0.000026569 -0.000001271 0.000009989 -0.000012331 0.000010248 0.000026398 -0.000014114 0.000037706 -0.000028332 0.000019636 -0.000078596 -0.000010343 -0.000005826 0.000008751 0.000003323 0.000020398 0.000013984 0.000007407 -0.000004788 0.000021176 0.000012153 0.000054337 0.000051321 0.000016789 -0.000031342 -0.000038949 -0.000050427 0.000004109 0.000008158 0.000026182 0.000006735 -0.000009469 -0.000015898 0.000031440 -0.000003176 -0.000035385 0.000045488 0.000031050 0.000024917 -0.000048099 -0.000027840 0.000000256 -0.000000562 -0.000006561 -0.000008912 0.000004574 -0.000006926 0.000006021 0.000011723 -0.000000211 0.000008668 -0.000004099 0.000005547 0.000009205 -0.000009087 -0.000001738 0.000001162 -0.000005109 0.000004637 0.000001444 -0.000008563 0.000021926 0.000003831 0.000002971 0.000010920 -0.000001698 0.000002688 -0.000002509 0.000008094 0.000004802 -0.000032343 0.000007276 -0.000005726 -0.000012052 -0.000011002 -0.000006084 -0.000007896 0.000004042 -0.000001302 -0.000013780 0.000003776 0.000003783 -0.000000884 0.000006610 0.000001857 -0.000004866 0.000017549 0.000008664 0.000005884 -0.000010248 -0.000004187 -0.000009346 0.000009200 0.000004889 0.000006716 0.000002626 -0.000001551 -0.000003742 0.000001347 0.000003441 0.000012347 0.000009916 0.000006527 -0.000005925 -0.000005890 -0.000003191 0.000000568 -0.000007211 -0.000006055 0.000001229 -0.000003618 0.000005725 0.000003717 -0.000007875 -0.000002424 0.000004095 0.000002579 -0.000014338 -0.000000065 0.000009991 0.000020506 0.000006694 -0.000009515 -0.000003591 -0.000012690 -0.000004010 -0.000000096 -0.000001290 -0.000002407 -0.000008732 -0.000002732 -0.000010373 286.22279999999984 AuxInfo=1/0/N:13,14,11,23,9,10,6,5,18,22,20,15,8,19,7,17,21,16,12,3,4,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,21.2/rA:52ONNN2CCCCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s2s6;s2;s2;s7;s3s4;s9;s10;s12;s4;s16;s15s17;s17;s16;s1s19;s20s21;s1;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000224728 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:13,14,11,23,9,10,6,5,18,22,20,15,8,19,7,17,21,16,12,3,4,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,21.2/rA:52ONNN2CCCCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s2s6;s2;s2;s7;s3s4;s9;s10;s12;s4;s16;s15s17;s17;s16;s1s19;s20s21;s1;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14438.inp" -scrdir="/scratch/" chk=000224728-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 000224728 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000065 0.082537 0.023984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.709264e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1813.4851807439 288 668 288 86 86 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 52 52 52 1.00e+00 60 F C19H29N3O 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 0 286.22279999999984 AuxInfo=1/0/N:13,14,11,23,9,10,6,5,18,22,20,15,8,19,7,17,21,16,12,3,4,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,21.2/rA:52ONNN2CCCCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s2s6;s2;s2;s7;s3s4;s9;s10;s12;s4;s16;s15s17;s17;s16;s1s19;s20s21;s1;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441431 0.0794843 0.0755968 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= 19306 NPrTT= 96711 LenC2= 14984 LenP2D= 45257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.68D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 262 262 263 264 264 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -979.132974484034 -979.275537776037 -0.142563292004 -979.534100230650 -0.258562454612 -979.528656499886 0.005443730763 -979.560366236941 -0.031709737055 -979.563741188605 -0.003374951663 -979.563936413264 -0.000195224659 -979.563973701045 -0.000037287781 -979.563979484653 -0.000005783607 -979.564177067194 -0.000197582541 -979.564181391005 -0.000004323811 -979.564180400847 0.000000990158 -979.564181604012 -0.000001203165 -979.564181631050 -0.000000027037 -979.564181631684 -0.000000000634 -979.564181631833 -0.000000000150 -979.564181631864 -0.000000000031 -979.564181632 17 9.745108700897e+02 -5.905070112229e+03 2.137509879763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271426 IEndB= 271426 NGot= 402653184 MDV= 402481631 LenX= 402481631 LenY= 402398246 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652372 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= 640000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 6.89D+02 1.63D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.03D+02 2.10D+00. 156 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 8.48D-01 6.99D-02. 156 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 3.47D-04 1.78D-03. 74 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 4.02D-08 1.81D-05. 7 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 6.23D-12 5.60D-07. 1 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.18D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 706 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.385 -53.488 193.584 -29.838 -9.691 218.857 568.924 -125.578 308.890 -85.067 -23.207 446.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6961S Sat Dec 2 00:24:00 2017 -18.78421 -14.00842 -13.97748 -13.97291 -9.96618 -9.95551 -9.94614 -9.92881 -9.92731 -9.91300 -9.91178 -9.91168 -9.91089 -9.90936 -9.90871 -9.90389 -9.89579 -9.89518 -9.89444 -9.88322 -9.87694 -9.87626 -9.87514 -0.95906 -0.87759 -0.82617 -0.82131 -0.75933 -0.72674 -0.71533 -0.68163 -0.67924 -0.67422 -0.65904 -0.64068 -0.62445 -0.59656 -0.57910 -0.55570 -0.55245 -0.54301 -0.53386 -0.52092 -0.49587 -0.48885 -0.47091 -0.46144 -0.43184 -0.42292 -0.42132 -0.41368 -0.40985 -0.40671 -0.39971 -0.38921 -0.38379 -0.38175 -0.37660 -0.37141 -0.36455 -0.35910 -0.35476 -0.35246 -0.34526 -0.33800 -0.33151 -0.32919 -0.31983 -0.31926 -0.31286 -0.31044 -0.30675 -0.30097 -0.29709 -0.29213 -0.28565 -0.27620 -0.27332 -0.27255 -0.26822 -0.26367 -0.21796 -0.19989 -0.19434 -0.16032 -0.15216 -0.06663 -0.02122 -0.00644 0.04928 0.05891 0.06228 0.08562 0.08687 0.09284 0.09448 0.10186 0.10572 0.10852 0.11226 0.11303 0.12310 0.12537 0.12806 0.13336 0.14089 0.14253 0.14742 0.15249 0.15716 0.15933 0.16245 0.16380 0.16857 0.17018 0.17280 0.17616 0.17913 0.18131 0.18460 0.18755 0.19071 0.19243 0.19416 0.19675 0.20160 0.21134 0.21280 0.21541 0.22113 0.22497 0.23045 0.23440 0.23548 0.24331 0.24779 0.25707 0.25907 0.26630 0.27137 0.27379 0.28099 0.28549 0.28716 0.29409 0.29992 0.30141 0.30857 0.31277 0.31352 0.32034 0.32815 0.33116 0.33552 0.34156 0.35044 0.35211 0.35373 0.36450 0.36917 0.37209 0.37661 0.38139 0.38764 0.38965 0.39495 0.39693 0.40272 0.40973 0.41082 0.41664 0.41895 0.42975 0.43412 0.44153 0.44531 0.44880 0.45590 0.46406 0.47013 0.47524 0.47650 0.48268 0.49501 0.50449 0.50922 0.52070 0.53701 0.54526 0.54984 0.55241 0.57581 0.58893 0.61579 0.61810 0.63748 0.65287 0.66446 0.67576 0.69867 0.71157 0.71969 0.72847 0.73389 0.76067 0.77414 0.79300 0.80298 0.82367 0.83327 0.86750 0.86937 0.87373 0.88410 0.90002 0.91375 0.91826 0.92168 0.92717 0.95391 0.96868 0.97347 0.97897 0.98771 0.99690 1.00682 1.01211 1.02535 1.03521 1.04859 1.05455 1.05691 1.06153 1.06605 1.07962 1.08479 1.08841 1.09429 1.10197 1.11026 1.11724 1.12248 1.12695 1.13551 1.14779 1.16690 1.18358 1.18809 1.21579 1.23242 1.24317 1.25788 1.27622 1.30090 1.34672 1.36253 1.37186 1.38818 1.41099 1.45470 1.47236 1.50588 1.56450 1.60616 1.80039 22.28473 22.46330 22.49286 22.51761 22.53555 22.54046 22.56370 22.57417 22.59733 22.60228 22.64152 22.65223 22.65296 22.66676 22.68355 22.69649 22.73202 22.75155 22.79119 31.54670 31.56021 31.60653 41.56691 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 O N N N 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 -0.271277 -0.104882 -0.425372 -0.066079 -0.443634 -0.373753 -0.001825 -0.352692 -0.322131 -0.320980 -0.718381 0.181486 -0.673085 -0.677153 -0.377952 -0.071181 0.450863 -0.285398 -0.542621 -0.336607 0.313890 -0.347836 -0.537015 0.203665 0.181072 0.204532 0.219874 0.241267 0.197668 0.175622 0.183423 0.202620 0.204424 0.183274 0.208789 0.252456 0.195854 0.283099 0.207904 0.229068 0.204504 0.206482 0.230771 0.203776 0.217141 0.239677 0.252181 0.253161 0.240739 0.218704 0.242800 0.219064 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 O N N N C C C C C C C C C C C C C C C C C C C -0.271277 -0.104882 -0.142273 -0.066079 -0.058897 0.050653 0.239442 0.020599 0.063912 0.066718 -0.061281 0.181486 -0.031609 -0.036124 -0.160811 -0.071181 0.450863 -0.045720 -0.290439 -0.083446 0.313890 -0.107097 0.143553 0.00000 -5.34323634e-01 2.39376818e-01 2.94720378e-01 3.45384714e+02 -5.34883893e+01 1.93583541e+02 -2.98384328e+01 -9.69141905e+00 2.18856696e+02 -11.8733 -8.2820 -4.2582 -0.0010 -0.0005 0.0005 5.2380 8.6349 21.2124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.2512 8.5333 21.0546 46.2911 54.5594 59.6411 75.3423 77.8074 85.4262 103.3333 113.2749 135.7053 170.9788 175.7483 187.4380 191.6510 199.7729 217.5226 228.4549 247.3637 252.0877 280.1348 295.3636 305.3313 341.2426 353.7439 373.8641 394.8039 407.8641 418.8580 431.0153 446.4007 469.0682 473.7028 495.2779 513.7107 521.8572 552.7470 581.1476 612.5847 668.6902 687.7558 734.0269 739.9347 744.3014 776.8728 792.8495 796.0183 808.4299 820.0227 822.6178 845.0689 870.6735 883.1088 915.0407 922.6426 936.1896 950.5914 965.3730 970.1664 979.4678 998.6969 1003.3471 1030.3208 1051.4353 1072.8617 1076.8161 1084.4145 1086.2048 1102.2270 1111.0092 1117.8848 1134.7265 1137.7222 1144.1767 1158.1808 1168.4270 1171.7085 1203.4273 1210.6771 1243.6492 1248.6714 1255.1216 1256.5259 1278.5012 1283.7167 1287.7045 1290.5564 1309.1186 1318.1265 1341.1703 1355.0687 1359.2233 1363.3956 1375.3515 1376.4062 1378.3188 1385.2143 1386.8576 1397.0695 1411.4187 1438.8944 1454.0132 1458.1165 1459.7802 1461.9130 1466.5668 1469.2979 1471.1849 1472.8450 1476.3569 1477.8317 1478.0669 1484.8382 1487.0699 1489.5086 1495.5635 1515.3094 1547.8771 1613.5768 1636.0837 2825.1694 2841.5589 2855.1902 2940.1273 2954.7081 2973.8813 2980.6603 2983.1411 2987.7037 3010.2393 3018.1734 3024.2083 3031.7711 3033.7130 3040.7628 3055.1201 3069.7511 3072.2627 3075.0455 3091.1022 3091.9601 3093.1789 3117.7163 3119.9646 3143.5586 3144.9039 3145.4909 3167.1035 3555.3602 3.4326 4.2024 3.8870 4.3091 3.0334 2.8842 2.1155 3.1998 3.2428 2.6014 2.4127 2.3761 1.7243 3.5632 2.2406 2.0297 1.8244 1.2985 1.5534 1.8831 1.5981 2.1662 2.8188 2.5903 3.1724 3.3259 3.7971 1.3439 3.5074 3.2163 3.2280 3.0977 2.9942 3.0987 3.0869 3.2430 4.7548 4.6114 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3.3828 2.4285 0.9804 7.4719 89.7286 10.1710 23.1445 0.8604 29.8679 8.1044 6.6410 4.8757 1.8443 1.9872 13.1219 0.8764 7.6902 14.5870 3.2102 4.8133 6.4963 3.6128 0.1630 5.1261 6.6875 29.8115 2.5129 50.3548 1.2637 2.6425 45.9770 2.1765 2.7335 10.9685 0.8342 2.3714 0.7800 8.5653 11.3109 57.4262 4.0272 4.9701 19.7492 16.3155 6.8008 33.3349 19.4806 0.2710 83.3509 43.4618 0.2507 67.7968 16.4799 4.5860 64.7684 26.6734 12.4967 19.8640 14.9847 19.8800 167.7969 1.3476 25.1100 17.0822 19.9003 12.0722 7.7978 0.7718 15.5171 2.3388 11.0189 48.7878 6.4436 20.8918 22.7401 19.7609 108.1281 46.9115 2.8064 115.9120 3.2876 6.3828 6.6714 12.5908 3.4258 7.9381 12.9085 7.4856 3.8797 13.3377 12.3958 17.7428 13.4902 2.3552 482.9350 44.0470 338.1862 0.2240 55.5782 33.9613 242.7122 42.6942 92.6595 41.3805 33.3077 31.9529 19.1658 22.1424 14.2012 5.5641 9.2004 24.2661 52.8624 48.1049 56.3527 54.6164 79.9705 33.9136 33.7519 47.9174 7.9308 31.7204 16.3176 8.8202 18.6703 13.5696 49.2585 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 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