Gaussian 09 GINC-KIMIK2027 CBGUSER 000028785 EM64L-G09RevD.01 3-May-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 318.22489999999976 0 1 AuxInfo=1/0/N:24,25,10,11,17,23,20,13,19,8,9,15,12,21,22,18,16,14,5,6,3,4,7,1,2/E:(1,2)(3,4)(10,11)(24,25)/CRV:6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.2,24.1,25.1/rA:52O1O1NNN2NNCCCCCCC3CC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s3;s8;s9s10;s3;s12;s4s5s13;s4;s4;s15;s5s16;s6s17;s16;s18;s7s21;s20s22;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s19;s19;s20;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1968.inp" -scrdir="/scratch/" chk=000028785.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028785 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 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 7 7 8 9 12 14 15 16 14 18 19 24 25 22 10 26 27 11 28 29 11 30 31 32 33 13 34 35 14 36 37 17 38 39 18 20 19 40 41 21 42 43 23 44 22 45 23 46 47 48 49 50 51 52 1.254 1.2542 1.4625 1.4627 1.4553 1.3506 1.4455 1.3713 1.2959 1.376 1.458 1.464 1.4641 1.4212 1.5215 1.0977 1.0941 1.5215 1.0945 1.0976 1.5255 1.0946 1.0965 1.0963 1.0947 1.53 1.0979 1.0981 1.5089 1.0935 1.0983 1.5285 1.0941 1.0962 1.392 1.3952 1.5271 1.0954 1.0971 1.4051 1.0976 1.0979 1.3988 1.0841 1.4005 1.0855 1.3969 1.0882 1.096 1.0958 1.0958 1.0941 1.0962 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 8 8 9 14 14 15 14 19 19 24 1 1 2 3 3 3 10 10 26 3 3 3 11 11 28 8 8 8 11 11 30 9 9 9 10 10 32 3 3 3 13 13 34 12 12 12 14 14 36 4 4 5 4 4 4 17 17 38 4 4 18 15 15 15 19 19 40 5 5 16 6 6 6 17 17 42 16 16 23 18 18 22 7 7 21 20 20 22 6 6 6 47 47 48 6 6 6 50 50 51 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 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 9 12 12 15 16 16 18 24 25 25 2 22 22 10 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 5 13 13 17 38 39 38 39 39 18 20 20 19 40 41 40 41 41 16 21 21 17 42 43 42 43 43 23 44 44 22 45 45 21 23 23 22 46 46 47 48 49 48 49 49 50 51 52 51 52 52 105.0408 112.4471 112.448 127.3939 106.641 125.9651 103.9153 110.6261 110.6166 110.2755 122.1391 118.9336 118.9273 102.9257 111.9407 113.1329 109.7821 110.1056 108.8185 102.9666 112.1839 111.7676 111.6012 109.6805 108.5761 105.1501 111.5205 110.8621 111.7334 109.7353 107.856 105.1713 110.8259 111.5067 109.7606 111.7359 107.8571 111.0466 111.1894 109.0917 110.4714 108.5526 106.3328 111.3771 112.4028 109.3041 109.7755 107.8633 105.8713 114.223 121.04 124.7369 112.1089 108.9138 107.831 111.0522 110.5747 106.1285 104.3968 132.2815 123.3217 111.0314 107.033 110.2548 111.5091 110.0921 106.7962 110.8239 130.0045 119.1715 110.335 109.5215 111.3669 108.305 110.0742 107.136 116.744 122.2502 121.0055 118.5034 118.9181 122.5785 119.4176 119.5846 120.9976 121.2618 117.1609 121.5773 112.1526 110.6232 110.578 108.4043 108.3728 106.5097 111.9919 112.518 110.3008 109.3301 104.7691 107.5556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 15 15 16 16 14 14 14 16 16 16 14 14 15 15 18 18 14 14 24 24 24 25 25 25 19 19 19 25 25 25 19 19 19 24 24 24 1 1 2 2 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 12 12 36 36 37 37 4 4 4 38 38 38 39 39 39 4 4 20 20 4 4 18 18 15 15 15 40 40 40 41 41 41 5 5 16 16 16 16 44 44 18 18 45 45 7 7 21 21 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 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 14 14 18 18 19 19 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 10 26 27 10 26 27 11 28 29 11 28 29 13 34 35 13 34 35 5 13 5 13 17 38 39 17 38 39 18 20 18 20 4 13 16 21 17 42 43 17 42 43 47 48 49 47 48 49 50 51 52 50 51 52 21 23 21 23 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 14 36 37 14 36 37 14 36 37 4 5 4 5 4 5 19 40 41 19 40 41 19 40 41 5 21 5 21 23 44 23 44 6 42 43 6 42 43 6 42 43 22 45 22 45 22 46 22 46 7 23 7 23 20 46 20 46 -42.2664 75.5608 -161.0545 -164.8696 -47.0424 76.3423 42.1299 162.2534 -75.5199 164.7325 -75.144 47.0827 -63.6089 59.8325 176.7907 178.0652 -58.4935 58.4648 179.9794 -0.081 0.0158 179.9554 -89.9557 33.3464 148.0976 90.0012 -146.6968 -31.9455 -0.0156 179.9912 -179.9799 0.0269 -0.0083 -179.9453 -0.0024 -179.9891 176.098 56.9692 -61.3504 -61.4084 179.4628 61.1432 62.0207 -176.8185 -59.068 -60.6718 60.489 178.2395 72.4926 -51.1411 -171.2415 -164.8093 71.557 -48.5434 -179.8335 0.0026 0.1494 179.9855 25.2312 146.5054 -93.2954 -94.106 27.1683 147.3674 146.1116 -92.6141 27.585 -24.8741 93.6762 -146.157 -145.3979 -26.8477 93.3191 94.2374 -147.2124 -27.0456 -0.2184 -119.482 120.9146 -121.3533 119.3831 -0.2203 119.0631 -0.2006 -119.8039 -179.0576 57.2762 -59.9702 57.0905 -66.5757 176.1779 -59.1359 177.1979 59.9515 -89.9296 90.0034 35.2162 -144.8508 150.1273 -29.9397 -179.5087 -57.5956 58.2022 58.4008 -179.6862 -63.8883 -59.1428 62.7703 178.5681 0.0115 179.9998 -179.9945 -0.0063 179.9949 -0.1891 0.0028 179.8188 -179.1117 -59.2462 57.5816 61.6235 -178.511 -61.6832 -56.7283 63.1373 179.965 179.9917 -0.0413 0.006 179.973 0.0008 179.9855 -179.8177 0.1671 179.8311 -0.0027 -0.1346 -179.9684 -179.8343 0.1817 -0.0008 -179.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 312 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= 20910 NPrTT= 105717 LenC2= 16901 LenP2D= 51265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.49D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00203 0.00267 0.00384 0.00443 0.00587 0.00615 0.00776 0.00841 0.00915 0.00987 0.01404 0.01428 0.01798 0.01905 0.02011 0.02050 0.02082 0.02087 0.02113 0.02118 0.02130 0.02136 0.02432 0.02571 0.02646 0.03450 0.03754 0.03846 0.04154 0.04233 0.04350 0.04477 0.04619 0.04919 0.05136 0.05197 0.05435 0.05480 0.05577 0.05617 0.05680 0.05905 0.06139 0.06299 0.07018 0.07055 0.07074 0.07207 0.07510 0.07548 0.08076 0.08129 0.08508 0.09083 0.09320 0.09479 0.09505 0.09672 0.09756 0.09978 0.11500 0.11944 0.12792 0.12934 0.13006 0.13165 0.15301 0.15601 0.15998 0.15999 0.16003 0.16005 0.16019 0.16047 0.16057 0.16328 0.17915 0.18796 0.19922 0.20823 0.21739 0.22044 0.22369 0.22465 0.22952 0.23198 0.24442 0.24690 0.24754 0.24998 0.25009 0.25023 0.25119 0.25553 0.26952 0.28345 0.28782 0.29256 0.29679 0.29893 0.30310 0.31937 0.33747 0.33877 0.33903 0.33922 0.33942 0.33970 0.33990 0.34028 0.34051 0.34081 0.34094 0.34112 0.34112 0.34139 0.34157 0.34174 0.34209 0.34281 0.34296 0.34319 0.34359 0.34380 0.34396 0.34492 0.34883 0.35054 0.35315 0.35415 0.35521 0.36082 0.36664 0.37769 0.38590 0.39163 0.39779 0.41600 0.41818 0.44627 0.45511 0.45831 0.46219 0.47111 0.49561 0.53146 0.66907 0.81719 0.82760 RFO step: Lambda=-2.87198820D-08. 1 2 3 0.00437006 0.00001560 0.00000000 0.00001378 0.00000749 0.00000749 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 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 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0.00015 0.00017 0.00014 0.00016 -0.00007 -0.00004 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 2.44645 2.44306 2.81449 2.80919 2.77478 2.68159 2.78434 2.63956 2.54197 2.66762 2.79675 2.79401 2.79293 2.79462 2.94941 2.12000 2.08776 2.91375 2.08692 2.11834 2.95189 2.08668 2.08407 2.08526 2.08557 2.94000 2.12576 2.08861 2.83365 2.09056 2.08230 2.92287 2.08720 2.09178 2.72242 2.66911 2.91646 2.08946 2.09026 2.65737 2.09533 2.12553 2.65433 2.06822 2.66698 2.06355 2.69360 2.06467 2.11644 2.08685 2.08772 2.08400 2.11757 2.08632 1.85276 2.01512 2.00679 2.22328 1.86695 2.19056 1.83775 1.94956 1.97756 1.94998 2.15707 2.06150 2.06462 1.83488 1.93616 1.93280 1.92260 1.96136 1.87697 1.78971 1.92849 1.95675 1.97814 1.92600 1.88522 1.83318 1.92597 1.95064 1.93977 1.94047 1.87492 1.80990 1.91007 1.96151 1.92440 1.96687 1.89013 1.94881 1.94848 1.89830 1.91203 1.88567 1.86763 1.96331 1.91781 1.88537 1.93036 1.88722 1.87693 1.95961 2.14606 2.17689 1.97132 1.89137 1.88591 1.92338 1.92389 1.86437 1.83815 2.30939 2.13564 1.93633 1.90039 1.92080 1.93632 1.89601 1.87299 1.92223 2.26208 2.09887 1.97161 1.87222 1.95123 1.89820 1.90518 1.86118 2.04711 2.13334 2.10273 2.03623 2.13566 2.11129 2.06842 2.06110 2.15366 2.09486 2.12072 2.06761 1.98010 1.91222 1.91524 1.88346 1.88591 1.88431 1.92963 1.97361 1.90730 1.88869 1.87621 1.88544 -0.54092 1.53697 -2.66339 -2.78667 -0.70879 1.37404 0.74351 2.85700 -1.32223 2.99414 -1.17556 0.92840 -1.23136 0.91573 2.97256 2.88451 -1.25159 0.80524 3.08274 -0.09525 0.01275 3.11794 -1.60379 0.53236 2.54646 1.45364 -2.69340 -0.67929 -0.01240 3.13470 -3.08411 0.06299 -0.00706 -3.11149 -0.00112 -3.13801 2.92839 0.83688 -1.19761 -1.13393 3.05775 1.02325 1.11637 -3.06086 -0.99488 -1.11931 0.98664 3.05262 1.06664 -1.05415 3.12834 -2.99589 1.16649 -0.93419 3.13966 -0.00130 -0.00185 3.14038 0.12379 2.21578 -1.98226 -1.96316 0.12883 2.21399 2.22753 -1.96366 0.12149 -0.63920 1.41410 -2.76843 -2.71822 -0.66493 1.43573 1.44812 -2.78177 -0.68112 0.31447 -1.72883 2.44013 -1.76832 2.47157 0.35735 2.42720 0.38390 -1.73032 -3.12384 1.00056 -1.04226 0.99165 -1.16713 3.07323 -1.03710 3.08730 1.04449 -1.45604 1.64456 0.69574 -2.48684 2.74664 -0.43594 -3.07249 -0.93669 1.11178 1.09256 -3.05482 -1.00635 -0.96099 1.17481 -3.05991 0.00869 -3.13710 -3.13773 -0.00033 3.13402 -0.00775 -0.00128 3.14013 -2.95824 -0.88172 1.14257 1.21017 -2.99650 -0.97221 -0.84466 1.23186 -3.02703 3.13761 -0.00405 0.00113 -3.14053 0.00203 -3.14084 -3.13939 0.00094 -3.14128 -0.00036 0.00037 3.14130 3.13965 -0.00071 -0.00127 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.028840 0.004370 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.674685e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 7 7 8 9 12 14 15 16 14 18 19 24 25 22 10 26 27 11 28 29 11 30 31 32 33 13 34 35 14 36 37 17 38 39 18 20 19 40 41 21 42 43 23 44 22 45 23 46 47 48 49 50 51 52 1.2946 1.2928 1.4892 1.4866 1.4684 1.419 1.4734 1.3968 1.3452 1.4116 1.48 1.4785 1.478 1.4788 1.5607 1.1219 1.1048 1.542 1.1044 1.121 1.5622 1.1042 1.1028 1.1035 1.1036 1.5557 1.1249 1.1053 1.4995 1.1063 1.1019 1.5467 1.1045 1.1069 1.4406 1.4124 1.5433 1.1057 1.1061 1.4062 1.1088 1.1248 1.4046 1.0945 1.4113 1.092 1.4254 1.0926 1.12 1.1043 1.1048 1.1028 1.1206 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 8 8 9 14 14 15 14 19 19 24 1 1 2 3 3 3 10 10 26 3 3 3 11 11 28 8 8 8 11 11 30 9 9 9 10 10 32 3 3 3 13 13 34 12 12 12 14 14 36 4 4 5 4 4 4 17 17 38 4 4 18 15 15 15 19 19 40 5 5 16 6 6 6 17 17 42 16 16 23 18 18 22 7 7 21 20 20 22 6 6 6 47 47 48 6 6 6 50 50 51 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 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 9 12 12 15 16 16 18 24 25 25 2 22 22 10 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 5 13 13 17 38 39 38 39 39 18 20 20 19 40 41 40 41 41 16 21 21 17 42 43 42 43 43 23 44 44 22 45 45 21 23 23 22 46 46 47 48 49 48 49 49 50 51 52 51 52 52 106.1193 115.4658 114.9545 127.3889 106.9679 125.5059 105.2954 111.7024 113.3058 111.7255 123.5913 118.1149 118.2937 105.114 110.937 110.7516 110.1513 112.381 107.5484 102.5647 110.4941 112.0977 113.3392 110.3504 108.0117 105.0407 110.3578 111.7396 111.1726 111.1548 107.428 103.7295 109.4473 112.3684 110.2562 112.6917 108.2831 111.6664 111.6411 108.7558 109.553 108.0389 107.0067 112.4821 109.8912 108.0214 110.6023 108.1252 107.545 112.2776 122.9646 124.7217 112.9498 108.3671 108.0538 110.2034 110.2284 106.8208 105.3181 132.3181 122.3631 110.941 108.8833 110.0564 110.9416 108.6356 107.3148 110.1357 129.6072 120.2566 112.9658 107.2709 111.7981 108.7598 109.156 106.6375 117.2905 122.2317 120.4777 116.6671 122.3649 120.968 118.5116 118.0924 123.396 120.0266 121.5085 118.4649 113.4508 109.5615 109.7353 107.9146 108.0546 107.9634 110.5599 113.0787 109.2802 108.2137 107.4988 108.0277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 15 15 16 16 14 14 14 16 16 16 14 14 15 15 18 18 14 14 24 24 24 25 25 25 19 19 19 25 25 25 19 19 19 24 24 24 1 1 2 2 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 12 12 36 36 37 37 4 4 4 38 38 38 39 39 39 4 4 20 20 4 4 18 18 15 15 15 40 40 40 41 41 41 5 5 16 16 16 16 44 44 18 18 45 45 7 7 21 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 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 14 14 18 18 19 19 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 10 26 27 10 26 27 11 28 29 11 28 29 13 34 35 13 34 35 5 13 5 13 17 38 39 17 38 39 18 20 18 20 4 13 16 21 17 42 43 17 42 43 47 48 49 47 48 49 50 51 52 50 51 52 21 23 21 23 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 14 36 37 14 36 37 14 36 37 4 5 4 5 4 5 19 40 41 19 40 41 19 40 41 5 21 5 21 23 44 23 44 6 42 43 6 42 43 6 42 43 22 45 22 45 22 46 22 46 7 23 7 23 20 46 20 -31.2562 87.7828 -152.8641 -159.8693 -40.8303 78.5227 42.6441 163.7501 -75.7173 171.557 -67.3369 53.1956 -70.4838 52.5443 170.3864 165.4052 -71.5667 46.2755 176.6257 -5.4669 0.7299 178.6372 -91.918 30.4774 145.8768 83.2583 -154.3463 -38.9469 -0.7095 179.6087 -176.7039 3.6142 -0.4047 -178.2685 -0.0636 -179.7964 167.7771 47.9402 -68.6283 -64.9764 175.1867 58.6182 63.9628 -175.3754 -57.0032 -64.1323 56.5296 174.9018 61.1119 -60.4006 179.2389 -171.6537 66.8338 -53.5268 179.8914 -0.0729 -0.104 179.9317 7.468 127.3764 -113.1593 -112.0957 7.8127 127.277 128.0072 -112.0844 7.3799 -36.4317 81.2288 -158.4355 -155.5644 -37.9039 82.4318 83.1552 -159.1843 -38.8486 17.6707 -99.4258 139.459 -101.6946 141.2089 20.0937 138.6831 21.5866 -99.5286 -178.8463 57.4622 -59.5918 56.9451 -66.7464 176.1996 -59.2924 177.0161 59.9621 -83.4059 94.238 39.8892 -142.4669 157.4002 -24.9559 -175.9943 -53.626 63.7441 62.6434 -174.9883 -57.6182 -55.0165 67.3518 -175.2781 0.4966 -179.7418 -179.7819 -0.0203 179.5636 -0.4458 -0.0731 179.9175 -169.5078 -50.5301 65.4519 69.3281 -171.6941 -55.7121 -48.4054 70.5723 -173.4456 179.7757 -0.2298 0.0662 -179.9393 0.1167 -179.9558 -179.874 0.0535 -179.9835 -0.0212 0.0219 179.9842 179.889 -0.0407 -0.0735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.22489999999976 AuxInfo=1/0/N:24,25,10,11,17,23,20,13,19,8,9,15,12,21,22,18,16,14,5,6,3,4,7,1,2/E:(1,2)(3,4)(10,11)(24,25)/CRV:6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.2,24.1,25.1/rA:52O1O1NNN2NNCCCCCCC3CC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s3;s8;s9s10;s3;s12;s4s5s13;s4;s4;s15;s5s16;s6s17;s16;s18;s7s21;s20s22;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s19;s19;s20;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2288127 0.1097971 0.0771574 -13.99413 -13.99266 -9.97511 -9.96423 -9.96035 -9.95709 -9.93972 -9.93535 -9.93146 -9.92806 -9.92683 -9.92665 -9.91919 -9.91746 -9.91716 -9.91638 -9.91628 -9.91369 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AuxInfo=1/0/N:24,25,10,11,17,23,20,13,19,8,9,15,12,21,22,18,16,14,5,6,3,4,7,1,2/E:(1,2)(3,4)(10,11)(24,25)/CRV:6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.2,24.1,25.1/rA:52O1O1NNN2NNCCCCCCC3CC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s3;s8;s9s10;s3;s12;s4s5s13;s4;s4;s15;s5s16;s6s17;s16;s18;s7s21;s20s22;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s19;s19;s20;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2105554 0.1065428 0.0735254 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= 281 281 281 282 283 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 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 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= 20910 NPrTT= 105717 LenC2= 16636 LenP2D= 50261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.01D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 282 283 283 283 283 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1124.15526673677 -1124.25712755035 -0.101860813575 -1122.40251164682 1.854615903531 -1124.48807375279 -2.085562105977 -1124.60226568646 -0.114191933666 -1124.50131053485 0.100955151606 -1124.65979010070 -0.158479565846 -1124.70548437642 -0.045694275719 -1124.71438069016 -0.008896313745 -1124.71558424103 -0.001203550870 -1124.71560190548 -0.000017664448 -1124.71560934481 -0.000007439328 -1124.71543035218 0.000178992632 -1124.71543112666 -0.000000774483 -1124.71543493321 -0.000003806553 -1124.71543599484 -0.000001061622 -1124.71543806647 -0.000002071633 -1124.71543825353 -0.000000187064 -1124.71543826022 -0.000000006686 -1124.71543826051 -0.000000000288 -1124.71543826062 -0.000000000113 -1124.71543826069 -0.000000000072 -1124.71543826 22 1.121364816454e+03 -6.961270062857e+03 2.544036047177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. -3.54726509e+00 2.02442609e+00 1.31724584e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 7 7 7 7 7 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 0.031607468 0.034999166 0.026918916 0.009219601 -0.043633205 -0.028428435 0.012884965 0.000674394 -0.004714741 -0.000165061 0.027868390 0.024520563 0.021752796 -0.039170962 -0.024458232 -0.004380468 0.004644295 -0.005803075 -0.003150728 -0.000591244 -0.000914654 -0.009854498 0.002572913 -0.011502201 -0.004818214 -0.010285380 -0.002999045 -0.014829176 0.008869344 -0.004940703 -0.013234930 -0.013472047 0.004681970 0.004410233 -0.008032539 -0.011701793 0.015370856 -0.001554539 -0.005955589 -0.073915885 -0.009781566 -0.018567881 -0.004400257 0.003573771 0.004193102 0.002430271 0.024927650 0.015906447 0.003491376 -0.003731238 0.005890874 0.045934849 -0.018614593 -0.007026248 -0.001020203 -0.011687233 -0.012496322 0.005379864 0.000198015 0.000595704 -0.007159465 -0.010810089 -0.008110284 -0.027797934 -0.003994937 -0.005437620 -0.004177568 0.025668141 0.016982508 -0.008691597 0.000204091 -0.006410388 -0.000241966 0.006246649 -0.015296630 0.004791398 0.009004960 0.012170708 0.005209987 0.003398848 -0.003831381 0.005469803 -0.004685011 -0.000419687 0.004445796 0.003448913 0.013383011 -0.004237462 0.004996986 0.001313746 -0.001467512 0.001916356 -0.004053165 -0.001292392 -0.004406922 -0.001201605 -0.003486208 -0.002668767 0.004831803 0.001187954 0.008286886 0.014625028 0.002996688 -0.004055728 -0.000738118 -0.004627064 0.005502686 0.002161140 -0.000142652 -0.003823703 -0.001350975 -0.006590740 -0.002449603 0.001270101 0.002050658 0.003524223 0.005525735 0.004455580 0.003759533 -0.001799840 -0.003969820 -0.000442286 -0.004256936 -0.007093842 -0.000919612 0.001199162 0.007502732 0.004152618 0.014424522 -0.000746166 0.005661643 0.003724369 0.005362126 -0.003282946 -0.001627495 0.006832256 -0.002012815 -0.000630626 0.003326360 0.007257540 0.012788302 0.000706004 0.004130151 -0.003818261 -0.004367866 -0.004145784 0.002029265 0.003506683 -0.005202464 -0.001086146 0.009028623 0.003254050 0.011539529 -0.003495258 0.004713001 -0.001098430 0.073915885 0.012918040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1124.74674859783 -1124.74681575587 -0.000067158039 -1124.74681479622 0.000000959651 -1124.74681836875 -0.000003572534 -1124.74681714617 0.000001222586 -1124.74681664930 0.000000496863 -1124.74682048522 -0.000003835915 -1124.74682058005 -0.000000094837 -1124.74682058077 -0.000000000711 -1124.74682058079 -0.000000000026 -1124.74682058085 -0.000000000061 -1124.74682058 11 1.119340754578e+03 -6.863780853134e+03 2.496765097386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786198 -18.786180 -14.197913 -14.075654 -14.003987 -14.001169 -13.995635 -9.984267 -9.969276 -9.965772 -9.965533 -9.947977 -9.940303 -9.936097 -9.936018 -9.931249 -9.930993 -9.926842 -9.923729 -9.922132 -9.920989 -9.920269 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0.159113 0.163560 0.165240 0.166988 0.174535 0.175394 0.177863 0.183763 0.186134 0.192359 0.196140 0.199089 0.205957 0.211297 0.213982 0.222727 0.224450 0.228513 0.232903 0.235082 0.238124 0.245920 0.248519 0.254803 0.259718 0.263654 0.267660 0.277728 0.287052 0.288080 0.292825 0.294425 0.301960 0.304782 0.307466 0.315898 0.316178 0.317609 0.327273 0.329736 0.335977 0.337611 0.343519 0.346713 0.348893 0.352938 0.359803 0.363545 0.368251 0.372154 0.379370 0.381468 0.390299 0.391870 0.397618 0.401735 0.407199 0.414909 0.421466 0.425477 0.431176 0.437212 0.445865 0.450677 0.462141 0.465107 0.471784 0.474856 0.491195 0.494296 0.503594 0.517171 0.524087 0.535271 0.537899 0.545960 0.558825 0.563238 0.568665 0.593780 0.603362 0.613542 0.629771 0.644763 0.653144 0.658702 0.675697 0.685666 0.691309 0.696620 0.708093 0.716602 0.749825 0.755298 0.770644 0.812682 0.820552 0.829248 0.844249 0.854175 0.874617 0.878633 0.887202 0.892888 0.900446 0.913850 0.924900 0.925804 0.928390 0.934688 0.955905 0.964316 0.967080 0.976633 0.984337 1.003608 1.007003 1.016189 1.031154 1.032624 1.042038 1.043496 1.060340 1.064627 1.073377 1.077853 1.101489 1.117288 1.119481 1.127755 1.133526 1.144920 1.157333 1.166046 1.179376 1.195546 1.206265 1.216336 1.221699 1.255503 1.274705 1.280262 1.301304 1.336325 1.360862 1.387674 1.416634 1.438375 1.491120 1.497705 1.510917 1.540651 1.558540 1.589924 1.768215 22.313355 22.448888 22.477553 22.508738 22.531647 22.547096 22.566215 22.577590 22.582279 22.584648 22.597212 22.623753 22.627260 22.650263 22.664395 22.673116 22.707035 22.759084 31.357247 31.506288 31.516554 31.541403 31.570167 41.462670 41.571812 29.116450 29.117346 22.046915 22.044371 22.050122 22.046246 22.048743 15.954872 15.957854 15.954589 15.952793 15.952372 15.958763 15.954648 15.958493 15.954605 15.953366 15.958678 15.958409 15.957694 15.957667 15.955297 15.956767 15.958234 15.957850 2.492027 1.782458 2.817453 1.681651 1.740969 1.950988 1.619644 1.612975 1.510653 1.672473 1.630454 1.667951 1.488082 1.597087 1.415243 1.870211 1.595766 1.520067 1.578742 1.887309 1.308475 1.423849 1.407352 1.395202 1.524891 2.117389 1.308668 1.687618 1.206126 1.198695 1.061360 1.502152 1.314537 1.580640 1.172982 1.515535 1.242731 1.197834 1.294726 1.315058 1.352979 1.483622 1.196515 1.157881 1.202122 1.063678 1.138991 1.392251 1.156036 1.291317 1.325109 1.464669 1.347085 1.257644 1.188264 1.300894 1.302377 1.309891 1.117103 1.378270 2.441588 2.383189 1.941854 1.511266 2.573873 1.496749 1.656392 1.647601 2.485489 1.580543 1.902707 1.902121 1.170317 1.110645 1.285261 1.573059 2.122737 1.195428 1.397521 1.265039 1.234534 1.284083 1.223106 1.728216 1.406356 1.573227 1.648028 1.168565 1.353605 1.141869 1.401553 1.129976 1.235630 1.215291 1.403020 1.519958 1.363373 1.428453 1.414573 1.866561 1.755314 1.444057 1.395011 1.303905 1.526487 1.372087 1.684729 1.433427 1.870432 1.531617 1.582180 1.491160 1.500093 1.504665 1.734368 1.411277 1.442132 1.366584 1.549345 1.855379 1.392654 1.745374 1.366873 1.700623 1.758374 1.302071 1.608603 1.608165 1.589646 1.640517 1.396360 1.437412 1.693301 1.333208 1.653272 1.547459 1.498168 1.623265 1.667389 1.734754 1.685933 1.835697 2.063967 1.824436 1.832932 2.312600 1.775307 2.204413 1.710800 1.769865 2.198275 1.712983 2.048253 2.355447 1.946851 2.111083 2.074511 1.969792 1.966687 2.520304 2.567950 2.346061 2.020462 2.079895 2.016461 2.241068 2.225328 1.965528 2.239481 2.164243 2.105788 2.153238 1.867731 2.097248 2.373165 1.973182 2.409666 2.214483 2.667594 2.586274 2.194233 2.251881 2.116037 2.558628 2.120408 2.501024 2.394976 2.512305 2.132880 2.218250 2.302587 2.299630 2.321263 2.342489 2.588430 2.554391 2.453004 2.745015 2.622507 2.671581 2.732133 2.812145 2.846680 2.508035 2.980770 2.968625 2.739323 2.838067 2.738398 2.728475 2.856477 3.046920 2.837338 2.787181 2.904291 2.834787 2.713114 2.685533 2.747101 2.666717 2.843178 2.773601 2.619046 2.650816 2.902164 2.676745 2.635917 2.609989 2.793425 2.701211 2.678613 2.831072 2.700058 2.781250 2.651078 2.717139 2.686473 2.632111 2.729853 2.728778 2.835255 2.876121 2.989473 3.442740 3.302667 3.349900 3.169136 3.729019 3.621982 3.589262 3.871668 4.335342 4.253464 5.355530 57.408550 57.407884 57.403514 57.411466 57.400958 57.406516 57.404428 57.410364 57.397487 57.399759 57.399194 57.397010 57.394822 57.379551 57.384925 57.373853 57.398783 57.384523 80.066781 80.071133 80.072109 80.072533 80.068499 105.851795 105.838180 1.119340754578D+03 PT17219S Wed May 3 18:06:45 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13266 0.85890 0.98397 0.91725 1.16246 1.11350 1.04956 0.32948 0.32947 0.33413 1.13266 0.85890 0.98449 0.91857 1.34268 0.95874 1.02286 0.42727 0.24118 0.31693 1.15942 0.83077 0.83942 0.74368 0.91180 0.95525 1.15510 0.04540 0.07653 0.32090 1.15909 0.83093 0.82964 0.68279 0.99600 1.04803 1.09779 0.04549 0.16258 0.29163 1.15968 0.83030 0.88458 0.73216 0.91767 1.06927 0.97852 -0.13831 0.27638 0.27235 1.15939 0.83088 0.83632 0.72778 0.95301 0.94214 1.12671 0.06376 0.09499 0.30227 1.15952 0.83050 0.89716 0.58601 1.02607 0.97114 0.97471 0.16767 0.13694 0.22555 1.17428 0.81416 0.73463 0.60425 0.86040 0.85443 0.94595 0.05825 0.10803 0.20830 1.17429 0.81416 0.73554 0.59965 0.87204 0.90931 0.87653 0.07236 0.18418 0.14676 1.17424 0.81420 0.72624 0.60154 0.88596 0.87465 0.92615 0.12351 0.11343 0.23271 1.17424 0.81422 0.72705 0.59342 0.87889 0.88626 0.92149 0.11091 0.13343 0.21217 1.17429 0.81415 0.73625 0.60871 0.82207 0.93297 0.89990 0.05596 0.20054 0.15605 1.17417 0.81408 0.72169 0.67436 0.86232 0.92914 0.92157 0.11222 0.13707 0.17495 1.17429 0.81389 0.77391 0.30941 0.95277 0.82572 0.81805 -0.08730 0.15904 0.16770 1.17422 0.81416 0.73007 0.66311 0.90591 0.85655 0.91114 0.17884 0.08479 0.14026 1.17422 0.81379 0.76441 0.27244 0.84048 0.92872 0.87987 -0.07155 0.00125 0.11533 1.17423 0.81415 0.72605 0.61275 0.92403 0.86863 0.89554 0.15671 0.07925 0.13411 1.17422 0.81383 0.76072 0.36114 0.92863 0.87552 0.84864 -0.11938 0.13966 0.18424 1.17430 0.81416 0.73314 0.60783 0.92909 0.85012 0.87418 0.20419 0.06048 0.13126 1.17428 0.81405 0.74389 0.54780 0.91609 0.89782 0.83964 0.01771 0.18952 0.21816 1.17433 0.81393 0.75112 0.60723 0.92190 0.89943 0.80837 0.17316 0.18837 0.18648 1.17425 0.81394 0.76567 0.31101 0.80560 0.92568 0.90132 -0.06857 -0.10975 0.07125 1.17433 0.81402 0.75098 0.56407 0.94155 0.87677 0.81692 0.13538 0.14072 0.19048 1.17425 0.81428 0.73616 0.67465 0.88914 0.88691 0.92305 0.16042 0.17687 0.20243 1.17424 0.81431 0.73436 0.68861 0.84151 0.92210 0.94008 0.12339 0.20741 0.21311 0.52178 0.30111 0.52256 0.24998 0.52066 0.24080 0.52189 0.29572 0.51943 0.26724 0.51904 0.24474 0.51915 0.24335 0.51936 0.26560 0.52189 0.29763 0.51782 0.21873 0.52063 0.24412 0.50890 0.22270 0.51867 0.24538 0.51773 0.25441 0.51954 0.24216 0.51451 0.25181 0.52043 0.25474 0.52024 0.29750 0.51860 0.23338 0.50785 0.18579 0.51015 0.20548 0.51824 0.28855 0.51634 0.24999 0.51723 0.25253 0.51898 0.23771 0.51747 0.28797 0.51573 0.25528 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 O N N N N N 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 -0.211395 -0.204294 -0.038262 -0.143993 0.017412 -0.037247 0.024724 -0.362689 -0.384826 -0.472634 -0.452067 -0.400900 -0.521560 0.092516 -0.459051 0.281030 -0.385440 0.032787 -0.378756 -0.358965 -0.524309 0.409595 -0.405218 -0.638156 -0.659114 0.177113 0.227457 0.238540 0.182392 0.213325 0.236218 0.237498 0.215045 0.180482 0.263455 0.235251 0.268407 0.235952 0.227861 0.238304 0.233677 0.224837 0.182263 0.248011 0.306366 0.284376 0.193209 0.233669 0.230240 0.243308 0.194565 0.228990 0.00000 -14.00117 -13.99564 -9.98427 -9.96928 -9.96577 -9.96553 -9.94798 -9.94030 -9.93610 -9.93602 -9.93125 -9.93099 -9.92684 -9.92373 -9.92213 -9.92099 -9.92027 -9.92008 -9.90329 -9.90017 -1.09494 -0.95681 -0.93903 -0.85604 -0.85046 -0.83848 -0.80528 -0.74736 -0.73387 -0.72152 -0.70214 -0.67913 -0.66173 -0.66045 -0.64821 -0.63018 -0.59565 -0.58902 -0.56318 -0.54549 -0.53555 -0.53251 -0.52711 -0.51748 -0.48926 -0.47987 -0.46402 -0.45526 -0.44991 -0.44748 -0.44495 -0.43962 -0.43817 -0.42364 -0.41965 -0.41554 -0.41001 -0.40650 -0.40485 -0.39531 -0.38037 -0.37641 -0.37096 -0.36636 -0.36204 -0.35528 -0.35280 -0.34269 -0.33700 -0.33399 -0.33235 -0.33114 -0.32570 -0.31606 -0.31376 -0.31064 -0.30880 -0.29952 -0.28596 -0.28417 -0.25505 -0.24461 -0.23152 -0.22854 -0.22472 -0.22107 -0.17479 -0.17200 -0.12382 -0.07011 -0.02556 -0.00892 0.03814 0.05247 0.05897 0.06222 0.06540 0.07549 0.08207 0.08632 0.09138 0.09343 0.09665 0.09957 0.10099 0.10546 0.10710 0.11425 0.11796 0.12734 0.12773 0.13183 0.13246 0.13673 0.14283 0.14453 0.14806 0.15222 0.15642 0.15911 0.16356 0.16524 0.16699 0.17453 0.17539 0.17786 0.18376 0.18613 0.19236 0.19614 0.19909 0.20596 0.21130 0.21398 0.22273 0.22445 0.22851 0.23290 0.23508 0.23812 0.24592 0.24852 0.25480 0.25972 0.26365 0.26766 0.27773 0.28705 0.28808 0.29282 0.29442 0.30196 0.30478 0.30747 0.31590 0.31618 0.31761 0.32727 0.32974 0.33598 0.33761 0.34352 0.34671 0.34889 0.35294 0.35980 0.36355 0.36825 0.37215 0.37937 0.38147 0.39030 0.39187 0.39762 0.40173 0.40720 0.41491 0.42147 0.42548 0.43118 0.43721 0.44586 0.45068 0.46214 0.46511 0.47178 0.47486 0.49119 0.49430 0.50359 0.51717 0.52409 0.53527 0.53790 0.54596 0.55882 0.56324 0.56867 0.59378 0.60336 0.61354 0.62977 0.64476 0.65314 0.65870 0.67570 0.68567 0.69131 0.69662 0.70809 0.71660 0.74983 0.75530 0.77064 0.81268 0.82055 0.82925 0.84425 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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 1.13275 0.85884 0.98995 0.92891 1.16101 1.09002 1.03716 0.34498 0.33530 0.34246 1.13276 0.85883 0.99059 0.92920 1.33860 0.93755 1.01142 0.43760 0.25014 0.32569 1.15942 0.83085 0.83423 0.74494 0.89855 0.93346 1.17662 0.04636 0.08912 0.35343 1.15920 0.83094 0.82483 0.74026 0.97475 1.02268 1.08585 0.06768 0.19465 0.31117 1.15983 0.83020 0.89009 0.77561 0.89486 1.04898 0.96123 -0.08965 0.29324 0.28742 1.15940 0.83092 0.83327 0.73261 0.95292 0.95058 1.10313 0.09168 0.12763 0.29594 1.15967 0.83046 0.89396 0.65114 1.00275 0.95007 0.95391 0.17144 0.13826 0.23044 1.17437 0.81422 0.73295 0.62443 0.83557 0.84726 0.93630 0.06418 0.11695 0.22041 1.17437 0.81421 0.73440 0.61794 0.86577 0.87295 0.88159 0.09187 0.15929 0.14453 1.17431 0.81425 0.72509 0.62430 0.87454 0.85113 0.92677 0.13440 0.09434 0.23366 1.17431 0.81423 0.72669 0.62047 0.86719 0.86499 0.92279 0.11235 0.11888 0.22203 1.17436 0.81420 0.73444 0.62809 0.81244 0.92843 0.88218 0.05316 0.20495 0.14871 1.17421 0.81411 0.72177 0.67915 0.85689 0.92769 0.91321 0.10387 0.15550 0.16429 1.17445 0.81396 0.77651 0.32974 0.93748 0.79643 0.79458 -0.09240 0.13472 0.16032 1.17429 0.81419 0.72985 0.67373 0.89916 0.83421 0.90883 0.18073 0.07190 0.14377 1.17431 0.81390 0.76179 0.32088 0.82795 0.91053 0.86502 -0.07617 -0.00528 0.11090 1.17428 0.81418 0.72574 0.61983 0.92281 0.85135 0.89160 0.17764 0.07650 0.13445 1.17432 0.81390 0.75999 0.39854 0.91461 0.85829 0.83448 -0.10024 0.11632 0.17906 1.17436 0.81421 0.73098 0.62194 0.92215 0.84056 0.85822 0.18363 0.05614 0.13017 1.17431 0.81408 0.74409 0.55457 0.90844 0.89284 0.83578 0.01791 0.18558 0.21630 1.17435 0.81396 0.75097 0.60932 0.91594 0.89645 0.81027 0.17348 0.17867 0.18523 1.17437 0.81398 0.76437 0.37080 0.77679 0.91192 0.88900 -0.07538 -0.10366 0.07641 1.17437 0.81405 0.75192 0.57501 0.93992 0.86457 0.81062 0.12260 0.13839 0.19104 1.17430 0.81432 0.73469 0.68345 0.86724 0.88742 0.91747 0.15073 0.17873 0.20628 1.17429 0.81435 0.73327 0.69469 0.84766 0.90744 0.92197 0.13796 0.19296 0.20211 0.51270 0.31187 0.51855 0.25917 0.51674 0.24761 0.51224 0.31154 0.51569 0.26681 0.51588 0.25580 0.51466 0.25250 0.51424 0.27633 0.51129 0.31609 0.51446 0.23252 0.51329 0.25955 0.50618 0.22692 0.51413 0.25607 0.51261 0.26360 0.51456 0.25093 0.50976 0.26348 0.51601 0.27534 0.50974 0.31504 0.51369 0.24100 0.50338 0.19169 0.50650 0.20953 0.50878 0.30156 0.51288 0.26019 0.51374 0.26136 0.51553 0.24763 0.50811 0.30424 0.51279 0.26159 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 O N N N N N 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 -0.221383 -0.212388 -0.066973 -0.212008 -0.051806 -0.078081 0.017902 -0.366630 -0.356924 -0.452801 -0.443937 -0.380950 -0.510681 0.174205 -0.430659 0.296162 -0.388386 0.050742 -0.332355 -0.343907 -0.508637 0.401389 -0.382473 -0.614629 -0.626693 0.175432 0.222273 0.235650 0.176220 0.217497 0.228322 0.232844 0.209427 0.172619 0.253020 0.227158 0.266900 0.229796 0.223790 0.234505 0.226759 0.208655 0.175223 0.245302 0.304932 0.283968 0.189660 0.226933 0.224895 0.236843 0.187658 0.225621 0.00000 -3.69105979e+00 1.93900977e+00 1.21709312e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3817 4.9285 3.0935 11.0398 -191.4226 -142.4666 -151.9685 13.6306 -3.0553 -1.5607 -29.4700 19.4860 9.9840 13.6306 -3.0553 -1.5607 -368.0058 34.6240 -9.4066 -16.1412 40.5655 12.0617 25.6260 -5.3603 15.8291 -1.9359 -14193.5896 -5856.4801 -555.3155 455.1173 -80.3481 -124.2394 -59.4217 14.6737 18.9338 -3034.1913 -2049.7430 -1149.5059 -46.9734 -6.4522 -11.9470 0 -1124.7468206 5.714E-9 4.697E-6 -21.9102377,14.4873595,7.4228782,10.1339894,-2.2715518,-1.1603618 C01 [X(C18H27N5O2)] -3.6910598 1.9390098 1.2170931 @ 0.000000765 -0.000001888 -0.000002886 -0.000000300 -0.000001287 -0.000003670 -0.000007528 -0.000008097 -0.000009858 0.000002419 0.000008744 -0.000007907 0.000000090 0.000001764 -0.000003070 -0.000000572 0.000001808 -0.000000411 -0.000000666 -0.000001316 -0.000002555 -0.000002567 0.000005618 0.000018136 -0.000006516 0.000012255 0.000014642 -0.000003152 0.000004034 0.000006470 0.000013301 -0.000013439 -0.000030735 -0.000005777 -0.000000461 -0.000005835 0.000003853 -0.000001722 0.000001228 -0.000002665 -0.000008450 0.000002302 0.000001010 -0.000004340 0.000005732 -0.000003127 -0.000001220 -0.000000120 0.000000818 0.000002383 0.000002088 -0.000000265 -0.000000693 -0.000001957 0.000002947 -0.000003287 0.000003010 -0.000000074 -0.000000254 -0.000002531 -0.000000520 -0.000000914 -0.000002663 -0.000001272 -0.000000363 -0.000001818 0.000000618 -0.000001397 -0.000001791 0.000001524 0.000000491 0.000003372 0.000001455 0.000000233 0.000000562 0.000009471 0.000000187 -0.000007235 0.000001802 0.000001926 0.000001806 -0.000001027 -0.000001605 -0.000000026 0.000002252 -0.000000787 -0.000000238 -0.000002396 0.000003464 -0.000002628 -0.000004470 0.000004019 0.000009944 -0.000001371 0.000006443 0.000004293 -0.000000268 -0.000001493 -0.000003032 -0.000002767 -0.000001381 0.000002448 -0.000001407 0.000001134 -0.000000523 -0.000002173 0.000002560 -0.000003610 0.000000710 0.000000383 0.000001413 0.000000839 0.000000978 -0.000003351 -0.000000071 -0.000002254 0.000001689 0.000000349 0.000000880 0.000000714 0.000000418 -0.000000259 0.000001031 0.000000456 -0.000000511 0.000001100 0.000000222 -0.000000142 0.000002320 0.000000502 -0.000001626 -0.000000030 -0.000001138 -0.000000236 -0.000002922 0.000000613 -0.000002092 -0.000001661 0.000001834 -0.000000280 0.000003442 0.000000921 0.000000780 0.000003735 0.000001236 0.000000380 0.000003247 -0.000000085 0.000000731 0.000002222 0.000001292 0.000000041 0.000003113 0.000000454 0.000000557 0.000003003 318.22489999999976 AuxInfo=1/0/N:24,25,10,11,17,23,20,13,19,8,9,15,12,21,22,18,16,14,5,6,3,4,7,1,2/E:(1,2)(3,4)(10,11)(24,25)/CRV:6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.2,24.1,25.1/rA:52O1O1NNN2NNCCCCCCC3CC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s3;s8;s9s10;s3;s12;s4s5s13;s4;s4;s15;s5s16;s6s17;s16;s18;s7s21;s20s22;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s19;s19;s20;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000028785 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H27N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.22489999999976 0 1 AuxInfo=1/0/N:24,25,10,11,17,23,20,13,19,8,9,15,12,21,22,18,16,14,5,6,3,4,7,1,2/E:(1,2)(3,4)(10,11)(24,25)/CRV:6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.2,24.1,25.1/rA:52O1O1NNN2NNCCCCCCC3CC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s3;s8;s9s10;s3;s12;s4s5s13;s4;s4;s15;s5s16;s6s17;s16;s18;s7s21;s20s22;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s19;s19;s20;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28406.inp" -scrdir="/scratch/" chk=000028785-Freq.chk nprocshared=4 mem=7GB #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 000028785 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 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000081 0.000021 0.063964 0.013210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.892208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2122.9281320397 304 708 304 93 93 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 C18H27N5O2 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 0 318.22489999999976 AuxInfo=1/0/N:24,25,10,11,17,23,20,13,19,8,9,15,12,21,22,18,16,14,5,6,3,4,7,1,2/E:(1,2)(3,4)(10,11)(24,25)/CRV:6.3,7.3,14.3,15.3,16.3,17.3,18.3,19.2,24.1,25.1/rA:52O1O1NNN2NNCCCCCCC3CC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s3;s8;s9s10;s3;s12;s4s5s13;s4;s4;s15;s5s16;s6s17;s16;s18;s7s21;s20s22;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s19;s19;s20;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2105553 0.1065428 0.0735254 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105717 LenC2= 16636 LenP2D= 50261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.01D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 282 283 283 283 283 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1124.19456478696 -1124.29872149494 -0.104156707979 -1122.41803345827 1.880688036670 -1124.49399554613 -2.075962087860 -1124.61294136589 -0.118945819765 -1124.45266620255 0.160275163341 -1124.69263774308 -0.239971540525 -1124.72953584817 -0.036898105093 -1124.74328322490 -0.013747376734 -1124.74677347330 -0.003490248399 -1124.74685052418 -0.000077050873 -1124.74686794003 -0.000017415850 -1124.74682687316 0.000041066871 -1124.74682787625 -0.000001003098 -1124.74682669901 0.000001177247 -1124.74682682699 -0.000000127986 -1124.74683369246 -0.000006865468 -1124.74683410769 -0.000000415227 -1124.74683411210 -0.000000004415 -1124.74683411242 -0.000000000313 -1124.74683411247 -0.000000000052 -1124.74683411248 -0.000000000010 -1124.74683411 22 1.119340759004e+03 -6.863780854078e+03 2.496765128922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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= 939523268 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= 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= 1.96D-14 1.00D-09 XBig12= 8.01D+02 1.90D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 5.10D+02 7.61D+00. 156 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.24D+00 8.44D-02. 156 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 8.18D-04 3.06D-03. 83 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.61D-07 4.03D-05. 13 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.64D-11 5.45D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 6.17D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 722 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.296 -11.609 237.209 6.752 23.708 164.966 611.104 -16.046 432.403 30.584 107.270 327.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7779.500S Wed May 3 18:39:28 2017 -18.78620 -18.78618 -14.19791 -14.07565 -14.00399 -14.00117 -13.99564 -9.98427 -9.96927 -9.96577 -9.96553 -9.94797 -9.94030 -9.93609 -9.93602 -9.93125 -9.93099 -9.92684 -9.92373 -9.92213 -9.92099 -9.92027 -9.92008 -9.90329 -9.90017 -1.09494 -0.95681 -0.93902 -0.85604 -0.85046 -0.83848 -0.80528 -0.74736 -0.73387 -0.72152 -0.70214 -0.67913 -0.66173 -0.66045 -0.64821 -0.63018 -0.59565 -0.58902 -0.56318 -0.54549 -0.53555 -0.53251 -0.52711 -0.51748 -0.48926 -0.47987 -0.46401 -0.45526 -0.44991 -0.44748 -0.44495 -0.43962 -0.43817 -0.42364 -0.41965 -0.41553 -0.41001 -0.40650 -0.40485 -0.39531 -0.38037 -0.37641 -0.37096 -0.36636 -0.36204 -0.35528 -0.35280 -0.34269 -0.33700 -0.33399 -0.33235 -0.33114 -0.32570 -0.31606 -0.31376 -0.31064 -0.30880 -0.29953 -0.28596 -0.28417 -0.25505 -0.24461 -0.23152 -0.22854 -0.22472 -0.22107 -0.17479 -0.17200 -0.12381 -0.07010 -0.02556 -0.00891 0.03814 0.05246 0.05897 0.06222 0.06540 0.07549 0.08207 0.08632 0.09138 0.09344 0.09665 0.09957 0.10099 0.10546 0.10710 0.11425 0.11797 0.12734 0.12773 0.13182 0.13246 0.13673 0.14283 0.14453 0.14806 0.15223 0.15642 0.15912 0.16356 0.16524 0.16699 0.17454 0.17539 0.17786 0.18377 0.18613 0.19236 0.19614 0.19909 0.20596 0.21130 0.21398 0.22273 0.22445 0.22851 0.23290 0.23508 0.23813 0.24592 0.24852 0.25480 0.25974 0.26367 0.26766 0.27773 0.28705 0.28808 0.29282 0.29442 0.30196 0.30478 0.30747 0.31590 0.31619 0.31761 0.32727 0.32973 0.33598 0.33761 0.34352 0.34671 0.34890 0.35294 0.35980 0.36354 0.36826 0.37216 0.37937 0.38147 0.39030 0.39188 0.39761 0.40173 0.40720 0.41491 0.42147 0.42548 0.43118 0.43721 0.44586 0.45068 0.46214 0.46511 0.47178 0.47485 0.49120 0.49429 0.50360 0.51717 0.52409 0.53527 0.53790 0.54596 0.55882 0.56324 0.56867 0.59378 0.60336 0.61355 0.62977 0.64476 0.65314 0.65870 0.67570 0.68567 0.69131 0.69662 0.70809 0.71661 0.74983 0.75530 0.77064 0.81268 0.82055 0.82925 0.84425 0.85418 0.87462 0.87863 0.88720 0.89290 0.90045 0.91385 0.92490 0.92581 0.92839 0.93469 0.95591 0.96432 0.96708 0.97664 0.98434 1.00361 1.00701 1.01619 1.03116 1.03262 1.04204 1.04351 1.06034 1.06463 1.07338 1.07786 1.10149 1.11729 1.11948 1.12776 1.13353 1.14492 1.15734 1.16605 1.17938 1.19555 1.20626 1.21634 1.22170 1.25550 1.27470 1.28026 1.30130 1.33633 1.36087 1.38767 1.41663 1.43837 1.49111 1.49770 1.51092 1.54065 1.55854 1.58992 1.76822 22.31336 22.44889 22.47755 22.50874 22.53165 22.54710 22.56622 22.57759 22.58228 22.58464 22.59721 22.62375 22.62726 22.65026 22.66439 22.67311 22.70704 22.75909 31.35725 31.50629 31.51655 31.54140 31.57017 41.46267 41.57181 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 O N N N N N 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 -0.221389 -0.212393 -0.067025 -0.211962 -0.051778 -0.078083 0.017899 -0.366555 -0.356845 -0.452814 -0.443996 -0.380958 -0.510696 0.174161 -0.430638 0.296113 -0.388406 0.050767 -0.332361 -0.343875 -0.508657 0.401420 -0.382494 -0.614641 -0.626680 0.175428 0.222257 0.235640 0.176197 0.217498 0.228328 0.232853 0.209437 0.172621 0.253020 0.227164 0.266912 0.229807 0.223782 0.234509 0.226757 0.208647 0.175222 0.245286 0.304933 0.283968 0.189664 0.226939 0.224896 0.236836 0.187664 0.225620 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 N N N C C C C C C C C C C C C C C C C C C -0.221389 -0.212393 -0.067025 -0.211962 -0.051778 -0.078083 0.017899 0.031130 0.054992 -0.006989 -0.001705 0.044684 -0.016620 0.174161 0.022950 0.296113 0.072860 0.050767 0.051509 -0.098589 -0.203724 0.401420 -0.098526 0.026859 0.023440 0.00000 -3.63657114e+00 2.03565265e+00 1.22347356e+00 3.61295680e+02 -1.16088868e+01 2.37209052e+02 6.75176749e+00 2.37081670e+01 1.64965563e+02 -1.9735 -0.0008 -0.0008 -0.0007 2.8947 5.6379 14.0321 23.7672 28.0818 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 14.0205 23.7347 27.9924 29.5423 33.4684 41.6166 64.6269 69.2453 84.7320 88.7916 97.6136 118.4255 124.2992 149.4458 172.1656 174.1309 224.7927 227.5147 239.2706 246.6036 270.9721 280.4826 303.3485 314.2892 329.3748 337.9044 356.7189 371.3712 400.9174 437.5180 451.0149 478.0474 497.7464 539.3350 560.3509 576.6126 594.8027 624.2103 647.3528 680.6233 705.0021 715.9853 741.6103 758.8555 767.6291 773.7626 784.5933 791.5089 817.3040 823.8492 833.5562 845.4973 871.2097 903.5813 914.5668 918.0712 935.3115 954.2615 965.0999 968.7424 1018.4634 1025.2956 1029.6078 1034.4084 1041.9348 1053.0257 1061.6684 1071.3255 1092.8072 1093.6706 1098.6034 1107.0683 1113.7196 1142.1663 1148.7937 1151.7761 1172.7524 1188.1596 1197.0428 1204.0283 1206.2755 1215.7562 1227.0112 1230.9489 1243.7843 1245.1368 1261.7277 1270.5982 1276.0650 1285.7515 1291.0333 1293.9062 1299.4054 1302.3907 1322.6576 1334.5433 1344.9022 1349.3660 1361.3254 1371.7059 1376.8785 1380.8691 1410.3959 1420.4764 1443.8809 1450.2756 1455.2893 1461.3533 1464.1697 1464.4741 1470.0012 1474.5635 1475.0875 1480.5010 1481.0821 1481.7291 1482.6643 1487.3955 1495.5374 1500.0343 1510.6291 1591.3263 1623.0913 2801.7100 2808.2616 2826.1915 2848.4209 2849.8155 2864.2695 2993.9696 2996.0793 3005.6429 3007.8391 3013.8763 3021.3762 3021.6622 3025.5519 3035.1628 3037.7263 3045.2013 3048.6923 3071.5665 3074.5341 3080.5073 3090.6443 3093.9755 3094.4142 3149.2205 3188.6413 3194.7308 4.3697 4.8722 3.0370 2.6534 3.8081 5.8854 5.3658 1.9130 2.8704 3.7315 4.8449 2.1204 3.3284 3.7146 4.4568 3.8706 2.4234 2.0466 1.2991 1.3803 2.8404 4.0067 3.4155 2.9982 2.6883 2.4537 3.5958 5.0243 3.5560 2.4790 3.1129 5.7507 3.3911 5.7647 3.8007 5.0479 3.1087 3.3547 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