Gaussian 09 GINC-KIMIK2020 CBGUSER 000029279 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 318.2215999999998 0 1 AuxInfo=1/0/N:24,25,9,7,11,18,8,12,23,19,21,17,20,22,10,15,13,16,14,4,5,6,2,3,1/E:(1,2)(23,24)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:50OO1O1N2NNCCCC3CCC3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9;s11;s4s10s12;s1s10;s14;s4s15;s1;s17;s15;s16;s5s18;s6s20;s19s22;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s17;s17;s18;s18;s19;s20;s21;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6850.inp" -scrdir="/scratch/" chk=000029279.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 000029279 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 14 17 6 6 13 16 21 24 25 22 8 9 26 27 10 28 29 11 30 31 13 14 12 32 33 13 34 35 15 16 19 20 18 36 37 21 38 39 23 40 22 41 42 43 23 44 45 46 47 48 49 50 1.369 1.4233 1.2547 1.2548 1.3598 1.3447 1.4579 1.4874 1.4643 1.42 1.5288 1.5281 1.097 1.0976 1.504 1.0951 1.0976 1.5283 1.0971 1.0971 1.3921 1.3975 1.5276 1.0974 1.0971 1.5056 1.0966 1.0978 1.4004 1.4052 1.4057 1.3923 1.5227 1.096 1.0966 1.5252 1.0977 1.0955 1.3918 1.0872 1.397 1.0894 1.0978 1.0975 1.3891 1.0867 1.0954 1.0963 1.0934 1.0955 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 21 21 24 2 2 3 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 13 9 9 9 12 12 32 11 11 11 13 13 34 4 4 10 1 1 10 14 14 16 4 4 15 1 1 1 18 18 36 17 17 17 21 21 38 15 15 23 16 16 22 5 5 5 18 18 42 6 6 20 19 19 22 5 5 5 45 45 46 5 5 5 48 48 49 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 17 16 24 25 25 3 22 22 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 13 14 14 12 32 33 32 33 33 13 34 35 34 35 35 10 12 12 10 15 15 16 19 19 15 20 20 18 36 37 36 37 37 21 38 39 38 39 39 23 40 40 22 41 41 18 42 43 42 43 43 20 23 23 22 44 44 45 46 47 46 47 47 48 49 50 49 50 50 116.7902 119.4959 111.5907 110.5816 111.2245 122.0323 118.9899 118.9778 113.9839 110.7458 107.954 109.984 107.2761 106.5462 113.0255 108.0046 110.4769 111.4349 108.9031 104.6759 114.8836 108.098 109.5686 108.1041 109.5713 106.2441 122.7273 120.1691 117.1034 113.7647 107.338 110.0368 107.9892 110.7603 106.6215 113.0727 111.2605 108.0591 109.7918 108.3397 106.013 122.8468 115.4896 121.6636 119.7231 119.3046 120.9714 117.8817 121.7609 120.3574 121.6999 120.1542 118.146 108.8628 109.9507 110.0689 109.8821 109.9104 108.1584 111.5249 109.3317 106.7488 110.6526 112.1652 106.1936 120.4127 121.566 118.0194 121.6071 117.6963 120.6965 110.3107 111.1507 109.6708 110.1235 108.3039 107.1877 120.0073 120.0326 119.9601 119.5167 118.2007 122.2826 111.7615 109.8582 111.5962 108.1159 109.7215 105.5447 110.503 111.9397 110.7226 108.3915 106.5964 108.504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 16 16 13 13 24 24 24 25 25 25 21 21 21 25 25 25 21 21 21 24 24 24 2 2 3 3 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 28 28 29 29 7 7 7 30 30 30 31 31 31 8 8 14 14 8 8 13 13 9 9 9 32 32 32 33 33 33 11 11 34 34 35 35 1 1 10 10 14 14 19 19 14 14 16 16 4 4 15 15 1 1 1 36 36 36 37 37 37 17 17 17 38 38 38 39 39 39 15 15 40 40 16 16 41 41 6 6 20 20 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 14 14 17 17 17 13 13 16 16 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 10 15 18 36 37 10 12 15 20 18 42 43 18 42 43 45 46 47 45 46 47 48 49 50 48 49 50 20 23 20 23 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 13 14 13 14 13 14 12 32 33 12 32 33 12 32 33 4 12 4 12 1 15 1 15 13 34 35 13 34 35 13 34 35 4 10 4 10 4 10 16 19 16 19 4 20 4 20 23 40 23 40 22 41 22 41 21 38 39 21 38 39 21 38 39 5 42 43 5 42 43 5 42 43 22 44 22 44 6 23 6 23 19 44 19 44 89.6531 -89.9968 179.1713 -60.4077 58.6434 -0.1772 179.8645 -0.0534 179.9725 -61.436 61.0131 179.3585 174.1971 -63.3538 54.9916 -52.36 -172.3694 70.9245 71.6454 -48.364 -165.0701 -176.3114 62.7732 -58.4388 59.1126 -61.8028 176.9853 179.974 0.0053 -0.0506 179.9808 -79.1251 157.1192 43.1823 45.521 -78.2347 167.8284 161.8075 38.0518 -75.8851 65.4289 -173.7766 -58.4041 -59.6233 61.1712 176.5436 -175.1195 -54.325 61.0475 63.2989 -116.8557 -174.8535 4.9918 -59.8842 119.9611 -65.6243 174.9708 59.3238 173.5845 54.1796 -61.4674 58.2072 -61.1976 -176.8447 -179.7885 0.1673 0.3617 -179.6825 0.1769 179.8209 -179.9693 -0.3253 80.0345 -44.0672 -160.0566 -160.9314 74.9669 -41.0225 -44.5258 -168.6276 75.3831 116.0023 -63.9566 -119.0959 60.9452 -3.7457 176.2954 179.7622 -0.1963 0.1168 -179.8417 0.0807 -179.9447 -179.9602 0.0144 179.9394 -0.5572 -0.018 179.4853 179.9719 -0.011 -0.0031 -179.986 179.3697 56.6749 -57.795 58.9063 -63.7884 -178.2584 -60.0049 177.3004 62.8304 -179.1056 57.8439 -59.0728 -57.1706 179.7789 62.8622 61.213 -61.8376 -178.7543 0.01 179.905 -179.5107 0.3844 -179.9734 -0.0047 0.0089 179.9776 179.9699 0.0793 0.0013 -179.8893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 300 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 16442 LenP2D= 50279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.37D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00445 0.00510 0.00616 0.00672 0.00764 0.00867 0.00996 0.01231 0.01365 0.01417 0.01426 0.01702 0.01957 0.02060 0.02067 0.02106 0.02128 0.02129 0.02152 0.02159 0.02170 0.02197 0.02216 0.02248 0.02360 0.02690 0.02989 0.03756 0.03881 0.04390 0.04404 0.04704 0.04757 0.04903 0.04926 0.05349 0.05409 0.05443 0.05647 0.05966 0.06335 0.06876 0.07054 0.07226 0.07328 0.07518 0.08127 0.08261 0.08644 0.08707 0.08827 0.09468 0.09577 0.09630 0.09681 0.10277 0.11152 0.11935 0.12542 0.12678 0.12874 0.13503 0.14245 0.15194 0.15957 0.15997 0.16000 0.16002 0.16008 0.16016 0.16048 0.16233 0.16542 0.17858 0.18923 0.20359 0.21824 0.22221 0.22338 0.22530 0.23397 0.24043 0.24672 0.24910 0.24991 0.24995 0.24999 0.25024 0.25116 0.25529 0.25867 0.28174 0.29055 0.29094 0.29625 0.30101 0.30432 0.30966 0.31725 0.32693 0.33894 0.33929 0.33936 0.33946 0.33953 0.33972 0.33979 0.34004 0.34010 0.34020 0.34047 0.34054 0.34087 0.34098 0.34142 0.34154 0.34164 0.34191 0.34228 0.34255 0.34302 0.34631 0.34883 0.35126 0.35207 0.35575 0.37037 0.39221 0.40208 0.41957 0.42117 0.43783 0.44387 0.45260 0.45432 0.46381 0.47070 0.48454 0.50303 0.52132 0.54421 0.80437 0.81503 RFO step: Lambda=-3.22266004D-07. 1 2 3 0.00193006 0.00000189 0.00000000 0.00000077 0.00000044 0.00000044 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 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 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 2.67054 2.82018 2.44314 2.43880 2.55220 2.62311 2.79840 2.79280 2.79348 2.80498 2.94527 2.92266 2.09572 2.09342 2.86460 2.08599 2.09638 2.92311 2.09448 2.09849 2.74364 2.65313 2.94214 2.09252 2.09403 2.86851 2.09749 2.08418 2.71585 2.73221 2.70491 2.69602 2.88925 2.09649 2.09798 2.91876 2.08816 2.08911 2.63312 2.06744 2.63951 2.06413 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-0.00038 -0.00033 -0.00010 -0.00006 0.00043 0.00032 0.00014 0.00003 -0.00001 0.00003 -0.00005 -0.00001 -0.00075 -0.00038 -0.00070 -0.00099 -0.00062 -0.00093 -0.00052 -0.00015 -0.00047 0.00077 0.00088 0.00080 0.00052 0.00062 0.00054 0.00079 0.00090 0.00082 -0.00011 -0.00017 0.00001 -0.00005 0.00010 0.00009 0.00006 0.00005 -0.00001 0.00004 0.00000 0.00005 2.67050 2.81984 2.44348 2.43912 2.55222 2.62321 2.79862 2.79281 2.79374 2.80506 2.94529 2.92264 2.09578 2.09341 2.86471 2.08597 2.09638 2.92308 2.09446 2.09855 2.74371 2.65316 2.94218 2.09252 2.09408 2.86852 2.09754 2.08417 2.71582 2.73242 2.70492 2.69614 2.88932 2.09656 2.09804 2.91880 2.08816 2.08903 2.63299 2.06750 2.63940 2.06413 2.12427 2.09504 2.69939 2.06452 2.11798 2.08675 2.08400 2.08717 2.11687 2.08779 2.00068 2.06856 1.97721 1.94755 1.94846 2.16275 2.05467 2.06577 1.99783 1.90950 1.88453 1.91595 1.89050 1.86024 1.99628 1.91528 1.88933 1.88895 1.91002 1.85921 2.01651 1.89746 1.89434 1.89887 1.89514 1.85493 2.11614 2.11372 2.05333 2.00356 1.88807 1.92326 1.88061 1.90575 1.85637 1.99496 1.89607 1.91487 1.92112 1.85793 1.87524 2.15387 2.02297 2.10621 2.11027 2.06430 2.10772 2.04184 2.15163 2.08966 2.14074 2.06155 2.08089 1.87194 1.90186 1.90089 1.94689 1.94806 1.89328 1.94073 1.91780 1.88855 1.90106 1.93848 1.87613 2.10555 2.07047 2.10689 2.07689 2.08734 2.11895 1.96897 1.94987 1.87104 1.90555 1.90176 1.86281 2.07508 2.06763 2.14045 2.07271 2.13338 2.07707 1.97329 1.90710 1.92901 1.88530 1.88849 1.87778 1.91278 1.98006 1.91535 1.88339 1.88410 1.88553 1.57874 -1.60799 3.12885 -1.04435 1.01803 -0.01552 -3.13994 0.00857 -3.13017 -1.12349 1.03112 3.06613 2.94288 -1.18569 0.84932 -1.05204 3.13097 1.06784 1.16430 -0.93588 -2.99901 -3.05876 1.11819 -0.99264 0.99210 -1.11414 3.05822 -3.13750 0.01004 0.00239 -3.13326 -1.38380 2.77297 0.75046 0.77466 -1.35175 2.90892 2.79265 0.66624 -1.35628 1.08164 -3.06161 -1.05099 -1.07337 1.06658 3.07720 -3.09812 -0.95818 1.05244 1.13306 -2.00808 -3.00936 0.13269 -0.98989 2.15215 -1.09270 3.09010 1.06736 3.05129 0.95090 -1.07184 1.03949 -1.06090 -3.08363 -3.13963 -0.01599 0.00152 3.12516 -0.02695 -3.12228 3.11508 0.01975 1.39394 -0.75888 -2.80418 -2.78475 1.34562 -0.69968 -0.77541 -2.92823 1.30966 2.01451 -1.11042 -2.12943 1.02882 -0.10229 3.05597 -3.12229 0.00708 -0.02578 3.10359 0.01165 -3.13282 -3.11817 0.02054 3.13497 -0.03143 -0.01917 3.09762 3.13228 -0.00694 -0.00656 3.13740 -3.03538 1.14171 -0.90198 1.16654 -0.93956 -2.98325 -0.95461 -3.06071 1.17879 -2.95096 1.15325 -0.87517 -0.83502 -3.01400 1.24077 1.22802 -0.95097 -2.97938 0.00367 3.13767 -3.11259 0.02141 3.13851 -0.00929 -0.00549 3.12990 -3.13687 0.01207 0.01091 -3.12334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000026 0.007176 0.001930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.144105e-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 1 1 2 3 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 14 17 6 6 13 16 21 24 25 22 8 9 26 27 10 28 29 11 30 31 13 14 12 32 33 13 34 35 15 16 19 20 18 36 37 21 38 39 23 40 22 41 42 43 23 44 45 46 47 48 49 50 1.4132 1.4924 1.2929 1.2906 1.3506 1.3881 1.4808 1.4779 1.4782 1.4843 1.5586 1.5466 1.109 1.1078 1.5159 1.1039 1.1094 1.5468 1.1084 1.1105 1.4519 1.404 1.5569 1.1073 1.1081 1.518 1.1099 1.1029 1.4372 1.4458 1.4314 1.4267 1.5289 1.1094 1.1102 1.5445 1.105 1.1055 1.3934 1.094 1.3968 1.0923 1.124 1.1086 1.4284 1.0925 1.1207 1.1043 1.1028 1.1045 1.1202 1.1048 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 13 21 21 24 2 2 3 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 13 9 9 9 12 12 32 11 11 11 13 13 34 4 4 10 1 1 10 14 14 16 4 4 15 1 1 1 18 18 36 17 17 17 21 21 38 15 15 23 16 16 22 5 5 5 18 18 42 6 6 20 19 19 22 5 5 5 45 45 46 5 5 5 48 48 49 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 17 16 24 25 25 3 22 22 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 13 14 14 12 32 33 32 33 33 13 34 35 34 35 35 10 12 12 10 15 15 16 19 19 15 20 20 18 36 37 36 37 37 21 38 39 38 39 39 23 40 40 22 41 41 18 42 43 42 43 43 20 23 23 22 44 44 45 46 47 46 47 47 48 49 50 49 50 50 114.6045 118.5254 113.2924 111.5857 111.6496 123.9081 117.7277 118.3641 114.4665 109.4044 107.98 109.7731 108.3182 106.5848 114.3739 109.7348 108.2581 108.2294 109.4416 106.5187 115.5345 108.7161 108.5387 108.7962 108.5879 106.2781 121.254 121.1015 117.6445 114.7962 108.1782 110.1917 107.7567 109.1877 106.3633 114.2979 108.6456 109.7113 110.0742 106.4551 107.4365 123.4062 115.9086 120.6778 120.9001 118.2862 120.7624 116.9932 123.2745 119.7288 122.6502 118.1222 119.2274 107.2407 108.9624 108.903 111.5526 111.6287 108.4886 111.2163 109.8791 108.2015 108.9303 111.056 107.4829 120.6334 118.6436 120.7077 119.0063 119.5923 121.4013 112.8065 111.7295 107.2053 109.1773 108.9623 106.729 118.8965 118.4788 122.6239 118.7678 122.2086 119.0222 113.0573 109.2805 110.5343 108.0164 108.2051 107.5707 109.5922 113.4431 109.7558 107.9055 107.9408 108.0408 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 14 14 14 16 16 13 13 24 24 24 25 25 25 21 21 21 25 25 25 21 21 21 24 24 24 2 2 3 3 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 28 28 29 29 7 7 7 30 30 30 31 31 31 8 8 14 14 8 8 13 13 9 9 9 32 32 32 33 33 33 11 11 34 34 35 35 1 1 10 10 14 14 19 19 14 14 16 16 4 4 15 15 1 1 1 36 36 36 37 37 37 17 17 17 38 38 38 39 39 39 15 15 40 40 16 16 41 41 6 6 20 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 14 14 17 17 17 13 13 16 16 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 10 15 18 36 37 10 12 15 20 18 42 43 18 42 43 45 46 47 45 46 47 48 49 50 48 49 50 20 23 20 23 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 13 14 13 14 13 14 12 32 33 12 32 33 12 32 33 4 12 4 12 1 15 1 15 13 34 35 13 34 35 13 34 35 4 10 4 10 4 10 16 19 16 19 4 20 4 20 23 40 23 40 22 41 22 41 21 38 39 21 38 39 21 38 39 5 42 43 5 42 43 5 42 43 22 44 22 44 6 23 6 23 19 44 19 90.5429 -92.0436 179.2239 -59.8897 58.2799 -0.902 -179.9129 0.4768 -179.3574 -64.4772 58.972 175.574 168.4889 -68.0618 48.5401 -60.3344 179.3332 61.1333 66.6659 -53.6666 -171.8664 -175.3041 64.029 -56.9289 56.7757 -63.8912 175.151 -179.7702 0.5698 0.1397 -179.5202 -79.2895 158.8808 43.0042 44.3753 -77.4544 166.669 160.0001 38.1704 -77.7062 61.9872 -175.4063 -60.2074 -61.4797 61.1267 176.3256 -177.4896 -54.8832 60.3157 64.8997 -115.0732 -172.4496 7.5776 -56.7467 123.2805 -62.6103 177.0389 61.1453 174.8259 54.475 -61.4186 59.5582 -60.7927 -176.6863 -179.8553 -0.8898 0.1184 179.0839 -1.5674 -178.9168 178.4588 1.1094 79.8618 -43.4912 -160.6734 -159.555 77.092 -40.0902 -44.426 -167.7789 75.0389 115.4035 -63.6365 -122.0176 58.9425 -5.876 175.0841 -178.8963 0.4195 -1.479 177.8368 0.6892 -179.4785 -178.6521 1.1803 179.5955 -1.8196 -1.1066 177.4784 179.4673 -0.3994 -0.3727 179.7606 -173.8714 65.4367 -51.6394 66.8942 -53.7977 -170.8738 -54.6656 -175.3575 67.5664 -169.1214 66.0259 -50.1892 -47.8726 -172.7253 71.0596 70.3149 -54.5377 -170.7529 0.2168 179.7853 -178.3388 1.2297 179.8178 -0.5371 -0.318 179.3272 -179.7284 0.6891 0.625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2215999999998 AuxInfo=1/0/N:24,25,9,7,11,18,8,12,23,19,21,17,20,22,10,15,13,16,14,4,5,6,2,3,1/E:(1,2)(23,24)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:50OO1O1N2NNCCCC3CCC3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9;s11;s4s10s12;s1s10;s14;s4s15;s1;s17;s15;s16;s5s18;s6s20;s19s22;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s17;s17;s18;s18;s19;s20;s21;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.923846 0.000000 7.263262 2.195195 0.000000 4.137129 5.925462 4.943946 0.000000 4.845409 10.121809 11.114787 8.744069 0.000000 6.410354 1.254678 1.254814 4.811728 10.050703 0.000000 3.901228 9.573919 9.111152 4.429906 6.836412 8.693770 0.000000 2.834228 8.740658 8.401692 3.802194 6.544843 7.902284 1.528814 0.000000 5.173695 10.140228 9.352532 4.502746 8.355033 9.133797 1.528124 2.563530 0.000000 2.392484 7.298433 6.897775 2.416724 6.861183 6.419040 2.529418 1.503985 3.260976 0.000000 5.396701 9.264243 8.231609 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10.066693 5.049754 9.016082 9.871092 2.171924 2.848625 1.110472 3.772521 2.172776 2.849522 3.779187 5.125592 6.193340 6.104777 6.144611 7.148046 7.556714 7.411520 8.035875 8.529720 8.619593 9.992125 9.846846 3.092829 2.484075 3.716754 2.516636 1.775269 0.000000 6.617413 10.161207 8.913858 4.274681 10.317812 8.995517 3.540493 4.207393 2.165083 4.279368 1.107311 2.168333 3.479477 5.579155 6.165453 5.557357 6.991011 8.304539 7.572905 6.573361 9.105463 7.861644 8.325059 11.293528 11.077465 3.859907 4.324191 5.278353 4.155365 2.446378 2.485898 0.000000 5.468599 8.941328 7.910893 3.421148 9.019760 7.852976 2.892665 3.599419 2.191783 3.361114 1.108113 2.187679 2.724326 4.435557 4.946661 4.467038 5.630835 7.032489 6.274779 5.508248 7.715107 6.676156 7.033345 10.000690 9.728956 2.724155 3.868358 4.577791 4.009437 2.523141 3.096542 1.773534 0.000000 5.233055 9.104182 8.066637 3.178186 9.598845 7.993606 3.353475 2.944398 2.737031 2.875902 2.181959 1.109946 2.166276 4.192012 4.839187 4.376962 6.105986 7.307832 6.246216 5.535788 8.463148 6.754963 7.083230 10.310347 10.642271 4.037967 4.179679 3.976959 2.445907 3.749861 2.528011 2.604383 3.087523 0.000000 5.852044 8.302256 6.943947 2.428349 10.331841 7.090706 4.277324 4.087418 3.527848 3.452603 2.190586 1.102898 2.114002 4.556559 4.740573 3.815412 6.611495 8.001920 6.121820 4.674340 9.045968 6.031964 6.672867 11.048098 11.302028 4.576546 5.285592 5.146677 3.960613 4.327568 3.731395 2.377455 2.621170 1.783816 0.000000 2.129316 8.244672 8.521765 5.051813 4.156928 7.721959 3.228369 3.033177 4.675375 3.105945 5.186571 5.316017 4.343915 2.712726 3.770389 4.811786 1.109416 2.194231 4.314806 6.010914 2.863388 6.309106 5.597914 5.086535 5.071112 2.650819 3.470545 2.556764 4.098062 5.138708 5.365993 6.266142 4.915638 5.689483 6.234241 0.000000 2.129141 6.785454 7.398999 5.015276 4.200529 6.452056 4.745301 4.276912 6.048614 3.726094 6.191541 6.051937 4.768716 2.700123 3.091955 4.306894 1.110201 2.195784 3.076229 5.202711 2.766751 5.141948 4.224346 4.764114 5.148120 4.092934 5.183828 3.876357 5.296038 6.586760 6.785832 7.280384 5.759937 6.561305 6.782724 1.801254 0.000000 2.718148 9.293434 9.976788 6.837017 2.679078 8.998398 4.867127 4.267570 6.404791 4.660921 7.171051 7.087321 6.096341 4.044311 5.107963 6.422825 2.169704 1.105005 5.241103 7.571375 2.171181 7.609605 6.575938 3.275426 4.013129 4.708364 4.687978 3.250806 4.999949 6.928097 6.777548 8.235324 7.141911 7.147266 8.068224 2.494852 3.104326 0.000000 2.577396 7.975063 8.973890 6.717785 2.882351 7.873693 5.931903 5.122562 7.413207 4.989389 7.871444 7.561966 6.308499 3.922324 4.529613 5.962853 2.148415 1.105507 4.187918 6.866789 2.198795 6.601560 5.381142 2.845510 4.276874 5.632907 6.023970 4.251867 5.894044 8.032980 7.872662 8.974856 7.716169 7.743656 8.406833 3.084481 2.560261 1.782460 0.000000 2.548472 4.832428 5.787724 4.658143 5.879501 4.666932 6.228489 5.189574 7.332286 4.150194 7.133462 6.403049 4.896048 2.755127 2.178786 3.471415 3.066350 3.730742 1.094043 3.945931 4.749388 3.431311 2.166882 5.809673 7.065549 5.880776 6.848259 4.887161 5.892978 8.138661 7.872882 8.179982 6.861734 6.801492 6.898774 4.024970 2.662051 4.498845 3.234624 0.000000 5.887638 3.990327 2.459986 2.634695 10.316265 2.708170 7.033436 6.350958 7.118692 4.867018 5.938760 4.911381 3.981015 4.639253 3.468541 2.183480 6.622947 7.978321 3.944629 1.092291 8.931050 2.175752 3.470568 10.615223 11.322204 6.792914 8.101441 6.944355 6.697391 7.909877 7.648577 6.495819 5.592622 5.639507 4.497432 6.871027 6.177522 8.550914 7.926464 5.038145 0.000000 4.129884 8.521299 9.557574 7.617786 2.165372 8.488042 6.509184 6.249049 7.955218 6.105841 8.402250 8.466835 7.283250 5.150654 5.602097 6.878160 2.831146 2.188525 5.232667 7.656229 1.124026 7.345112 6.207574 2.762057 2.804446 5.833528 6.566914 5.546667 7.242459 8.295981 8.663345 9.473665 7.961294 8.892719 9.278687 3.316507 2.605269 3.095849 2.502226 4.455619 8.656827 0.000000 4.106320 9.620568 10.323168 7.522829 2.095992 9.374315 5.379572 5.423380 6.837823 5.668315 7.538789 7.850547 6.907539 5.085006 5.912767 7.091797 2.694325 2.174277 5.969907 8.105701 1.108625 8.094680 7.125861 3.399692 2.572574 4.735092 5.223522 4.711771 6.410855 7.038249 7.520113 8.564396 7.173004 8.208153 8.769549 2.573845 2.956633 2.569583 3.098065 5.339169 9.033263 1.791610 0.000000 4.970695 2.412311 3.971866 5.337537 8.039738 2.688999 8.207281 7.239738 9.055785 5.919041 8.480911 7.606340 6.132447 4.699305 3.459125 3.950565 5.419110 6.145884 2.181244 3.448999 6.913043 2.178971 1.092497 7.825720 9.070862 7.783903 8.991668 7.170613 7.868093 9.857107 9.649117 9.403846 8.076264 8.152089 7.763273 6.267162 4.722408 6.998729 5.596069 2.534505 4.348652 6.335240 7.482938 0.000000 5.643855 9.691576 11.110094 9.590421 2.176593 9.910688 8.534229 8.024949 10.055611 7.979539 10.611338 10.504108 9.263773 6.909652 7.319572 8.721809 4.766884 3.490950 6.662824 9.414721 2.790505 8.876635 7.537741 1.120726 2.809116 8.056353 8.442251 7.118828 8.855047 10.474700 10.600678 11.704094 10.307480 10.762602 11.345834 5.454488 4.773618 4.002349 3.133557 5.643185 10.484243 2.609148 3.764895 7.386200 0.000000 6.316952 11.224973 12.537012 10.495104 2.116906 11.360672 8.788110 8.322176 10.333766 8.581570 11.113588 11.075612 9.969533 7.689553 8.354217 9.777072 5.520423 4.030240 7.887692 10.630539 3.415743 10.226711 8.909671 1.104269 2.641812 8.460563 8.479243 7.304357 9.039153 10.708070 10.750088 12.181138 10.941298 11.188400 12.011268 6.033893 5.844201 4.057512 3.852303 6.861130 11.696539 3.769617 4.204601 8.856708 1.800272 0.000000 4.742749 9.748865 10.996162 8.947913 2.131601 9.828409 7.671342 6.982851 9.206813 7.102445 9.864431 9.652002 8.475350 6.128992 6.753074 8.192747 4.190280 2.718473 6.279246 9.045647 2.750301 8.656864 7.342898 1.102812 3.401797 7.409318 7.509414 5.978115 7.668908 9.723694 9.594989 10.952704 9.740141 9.744934 10.550435 4.897285 4.573848 2.833046 2.240578 5.239859 10.118998 3.139302 3.758809 7.345458 1.801247 1.780693 0.000000 7.043807 12.229739 13.338459 10.941305 2.121342 12.248355 8.582062 8.544943 10.065121 8.968162 10.960209 11.253280 10.311576 8.286679 9.071449 10.389331 5.878269 4.623254 8.819577 11.321574 3.400479 11.073709 9.884519 2.670914 1.104491 8.107484 8.146380 7.624420 9.368750 10.194452 10.589829 11.963607 10.682010 11.464237 12.221107 6.008343 6.153233 4.641814 4.975933 7.929933 12.323317 3.814360 3.582075 9.957456 3.145420 2.387055 3.646912 0.000000 6.590846 10.998742 12.150329 10.192567 2.181172 11.068466 8.359574 8.347778 9.810714 8.504364 10.495586 10.779268 9.736617 7.700595 8.271950 9.535197 5.273133 4.276819 7.906021 10.326418 2.794146 9.991593 8.831783 2.792330 1.120160 7.698564 8.129639 7.548389 9.297802 9.946918 10.485936 11.515242 10.058940 11.151116 11.659352 5.475604 5.231761 4.706504 4.610119 7.078300 11.310029 2.688739 2.987118 8.847657 2.694431 3.072519 3.827236 1.798725 0.000000 6.293047 11.628897 12.498204 9.830329 2.123663 11.504252 7.270429 7.466700 8.687482 7.904394 9.563652 10.015027 9.166728 7.367338 8.201116 9.403358 4.957789 4.048737 8.143264 10.384110 2.675413 10.287592 9.240606 3.399952 1.104825 6.682543 6.865485 6.677041 8.372319 8.716216 9.309017 10.529968 9.211677 10.314485 10.968563 4.831013 5.197585 4.148513 4.735551 7.405211 11.319519 3.156461 2.316995 9.460023 3.825040 3.640881 4.231387 1.786704 1.800539 0.000000 0.2085186 0.1238021 0.0812164 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 16250 LenP2D= 49525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.92D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1126.80266083191 -1126.91235083416 -0.109690002246 -1125.22846470963 1.683886124523 -1127.12751574785 -1.899051038211 -1125.69100536337 1.436510384480 -1127.29489747271 -1.603892109344 -1127.33861746415 -0.043719991445 -1127.34764173651 -0.009024272356 -1127.35673052690 -0.009088790386 -1127.35805696896 -0.001326442066 -1127.35831021977 -0.000253250807 -1127.35835923182 -0.000049012054 -1127.35837061150 -0.000011379674 -1127.35847451726 -0.000103905768 -1127.35848202216 -0.000007504897 -1127.35847890275 0.000003119414 -1127.35848458553 -0.000005682785 -1127.35848680556 -0.000002220028 -1127.35848700000 -0.000000194440 -1127.35848700334 -0.000000003344 -1127.35848700360 -0.000000000259 -1127.35848700366 -0.000000000055 -1127.35848700369 -0.000000000034 -1127.35848700 23 1.123748235406e+03 -6.963990712120e+03 2.544376747185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. -3.00977623e+00 1.28699694e+00 -2.60617959e-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 8 8 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 -0.005063188 -0.007969974 0.032667874 -0.012155925 -0.051107892 0.004537017 0.041983503 0.027766342 -0.011361501 0.007663090 0.037535729 -0.003516781 -0.008270202 -0.005373796 0.010236660 0.004030435 0.002089424 -0.001043152 -0.004661635 0.010228644 0.001588493 -0.000832417 -0.003506887 0.002793024 -0.002530114 0.000724019 -0.009381879 -0.030284965 -0.013939447 0.011079119 -0.004357672 0.009995805 0.001731544 0.010646098 -0.004004152 -0.002172882 0.042511593 0.008064459 -0.006567675 -0.002998496 0.018932466 -0.003710103 -0.016270049 -0.015155599 0.004853054 -0.002492700 -0.006555175 0.001135254 -0.019471373 -0.005416156 -0.016266187 0.011634070 0.003354788 0.002622959 0.004526903 -0.019893201 -0.001005547 0.032740225 -0.007727024 -0.007845488 0.002945399 0.007986725 0.012505277 -0.009465333 0.034107265 0.001275585 -0.031475623 -0.015737161 0.008215982 -0.011182120 0.009730601 0.002352999 -0.006545032 0.002863955 0.004523174 0.000435195 -0.004983777 -0.005206321 -0.007160219 0.000902620 0.000322693 -0.000249183 -0.008245941 0.002166051 0.001800020 0.007727275 0.003427743 -0.003595212 0.005061794 -0.005042023 0.000119112 0.003742422 0.006756903 0.003921322 0.005096164 -0.002551046 0.001679600 -0.004398533 -0.004719554 -0.004819253 0.005445986 0.005679404 0.004414436 -0.004242214 0.000880073 -0.001141667 0.008536740 -0.006296215 0.004694088 -0.005051814 -0.007369024 -0.004351880 0.003476810 0.001331803 0.000131651 -0.006220835 0.002052583 -0.005126797 0.002138058 0.002398272 0.003218884 -0.000503468 -0.000689731 0.008356748 -0.009479516 -0.011060148 -0.004174360 0.004679902 -0.003647301 0.005179689 -0.004648413 -0.001035509 0.008285811 -0.010316105 -0.006696798 -0.005910052 -0.001205257 -0.001026866 0.004854763 0.002109003 0.003025101 -0.004239875 -0.003157566 0.002909320 0.002171573 -0.009264536 -0.012269674 0.000881133 0.005807443 -0.002586555 0.051107892 0.011648640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1127.38629467293 -1127.38667179895 -0.000377126021 -1127.38667195118 -0.000000152231 -1127.38667604741 -0.000004096231 -1127.38688624127 -0.000210193860 -1127.38689215580 -0.000005914526 -1127.38688312910 0.000009026705 -1127.38689223858 -0.000009109483 -1127.38689283686 -0.000000598284 -1127.38689284457 -0.000000007709 -1127.38689284480 -0.000000000231 -1127.38689284490 -0.000000000094 -1127.38689284493 -0.000000000032 -1127.38689284 13 1.121922132472e+03 -6.880228173440e+03 2.503774878594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13233 0.85940 0.93898 0.92161 1.02850 1.30330 1.09702 0.22481 0.42663 0.35406 1.13276 0.85883 0.99112 0.92931 1.34677 0.87999 1.05939 0.44523 0.18900 0.37771 1.13276 0.85882 0.99171 0.92874 0.99024 1.26266 1.03318 0.25317 0.39132 0.36022 1.15977 0.83022 0.88688 0.77827 1.10548 0.95662 0.85859 0.21900 -0.05301 0.27958 1.15941 0.83092 0.83373 0.73191 0.92742 1.08675 0.99158 0.10387 0.25269 0.16050 1.15967 0.83046 0.89488 0.64718 0.98427 0.96156 0.96107 0.14703 0.09073 0.30077 1.17432 0.81423 0.72527 0.63021 0.89865 0.87451 0.87413 0.17053 0.09446 0.13380 1.17422 0.81416 0.71738 0.70923 0.89281 0.90615 0.88747 0.17837 0.14775 0.13885 1.17432 0.81425 0.72485 0.62353 0.86188 0.87382 0.91461 0.07349 0.14219 0.18397 1.17438 0.81373 0.75106 0.46340 0.90230 0.91553 0.76957 -0.09348 -0.13468 0.20570 1.17431 0.81425 0.72497 0.62945 0.86229 0.91084 0.87716 0.06853 0.17174 0.16203 1.17425 0.81414 0.72270 0.67087 0.93506 0.85703 0.89024 0.18987 0.10394 0.14344 1.17447 0.81378 0.76784 0.42352 0.87145 0.92032 0.74562 0.15646 -0.05971 0.22068 1.17442 0.81371 0.76429 0.36008 0.80560 0.93372 0.79592 -0.00184 0.01907 0.19481 1.17432 0.81373 0.75343 0.46238 0.90714 0.92648 0.78689 -0.16404 -0.13049 0.20025 1.17435 0.81376 0.76158 0.41394 0.91753 0.87504 0.79644 -0.01553 0.09127 0.20475 1.17446 0.81407 0.74315 0.64902 0.83354 0.94757 0.78563 0.08014 0.17487 0.09563 1.17426 0.81419 0.72614 0.61459 0.87136 0.91593 0.88813 0.08123 0.19442 0.12968 1.17436 0.81399 0.75003 0.57509 0.93988 0.91071 0.76905 0.12988 0.04767 0.22776 1.17438 0.81389 0.75549 0.59630 0.95166 0.91904 0.74303 0.22692 0.11184 0.20089 1.17436 0.81423 0.73109 0.62078 0.81431 0.92120 0.88470 0.04688 0.19492 0.12636 1.17440 0.81394 0.76682 0.38630 0.82582 0.90397 0.84255 -0.12189 -0.20026 0.20407 1.17436 0.81401 0.75078 0.58559 0.89051 0.96815 0.76092 0.07622 0.17538 0.21671 1.17429 0.81435 0.73335 0.69358 0.94815 0.83805 0.89035 0.22834 0.13620 0.16984 1.17431 0.81432 0.73459 0.68268 0.87773 0.93775 0.85629 0.16580 0.22063 0.15003 0.51329 0.28888 0.51467 0.27387 0.51198 0.23983 0.50963 0.27627 0.51424 0.27679 0.51325 0.29682 0.51450 0.27270 0.51309 0.27368 0.50980 0.28776 0.51079 0.24451 0.51647 0.26832 0.51483 0.27412 0.50939 0.25946 0.51265 0.26325 0.51208 0.22243 0.50307 0.17965 0.50998 0.31510 0.51594 0.27842 0.50676 0.20743 0.50811 0.30530 0.51296 0.26381 0.51551 0.24665 0.51305 0.26170 0.50872 0.30259 0.51370 0.26170 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 O O 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 -0.286637 -0.210114 -0.202829 -0.021407 -0.078775 0.022383 -0.390114 -0.566408 -0.386913 0.232490 -0.395580 -0.501539 -0.034422 0.140221 0.269912 -0.033131 -0.298076 -0.409921 -0.338415 -0.493446 -0.328829 0.404279 -0.412629 -0.626496 -0.614127 0.197831 0.211455 0.248196 0.214105 0.208969 0.189930 0.212804 0.213236 0.202445 0.244694 0.215206 0.211050 0.231152 0.224099 0.265489 0.317283 0.174919 0.205637 0.285812 0.186592 0.223231 0.237839 0.225249 0.188694 0.224602 0.00000 -3.04426619e+00 1.29029441e+00 -2.38052790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7378 3.2796 -0.6051 8.4258 -177.2816 -144.3079 -150.0057 21.8091 9.8249 -1.9966 -20.0832 12.8905 7.1927 21.8091 9.8249 -1.9966 -158.5897 83.0957 10.8428 -75.1435 54.6649 8.6426 20.0439 -0.6182 21.0235 -13.4739 -11131.7624 -6191.2610 -567.4970 636.0261 286.1080 169.7913 -53.5886 -18.9465 -2.6138 -2995.3588 -1786.2497 -1107.4846 -86.9643 27.5774 -69.8284 0 -1127.3868928 7.095E-9 4.564E-5 -14.9313759,9.5837662,5.3476097,16.2145138,7.3045462,-1.4844245 C01 [X(C19H25N3O3)] -3.0442662 1.2902944 -0.2380528 @ -0.000007535 -0.000074450 -0.000112314 -0.000048966 -0.000217393 0.000023287 0.000165537 0.000122356 -0.000042768 0.000030289 0.000078311 -0.000000026 -0.000025204 0.000018868 0.000061558 -0.000088397 0.000061859 0.000032598 0.000003777 0.000030288 -0.000001119 -0.000023286 0.000015591 0.000028765 0.000002243 -0.000019938 -0.000023120 -0.000029287 -0.000059597 0.000002824 -0.000032198 0.000017747 0.000006330 0.000021216 -0.000005407 -0.000006536 0.000041799 0.000009734 -0.000010336 0.000026153 0.000081938 0.000027135 -0.000091279 -0.000048761 0.000028419 -0.000035145 -0.000024407 0.000015176 0.000018077 0.000038512 0.000105143 0.000014190 -0.000046365 0.000062431 0.000117132 -0.000027190 -0.000028475 0.000102828 -0.000056295 -0.000018553 0.000060370 0.000069425 0.000011348 -0.000040488 0.000158397 0.000008352 -0.000150674 -0.000069832 0.000047417 -0.000027199 0.000011232 0.000029882 -0.000089235 -0.000036383 -0.000025796 -0.000006613 -0.000009733 -0.000016002 0.000005402 -0.000002617 0.000001534 0.000006825 0.000000939 -0.000003594 0.000009042 0.000008664 -0.000015955 0.000005716 -0.000008561 0.000002587 0.000000316 0.000012102 0.000012230 0.000003221 -0.000003948 0.000003603 0.000004044 -0.000003060 -0.000015391 -0.000018912 0.000006633 0.000005242 -0.000003478 -0.000005795 -0.000006197 -0.000002052 -0.000001122 -0.000024244 -0.000005284 -0.000012421 -0.000010905 -0.000010877 0.000000735 -0.000015585 0.000004843 0.000015511 -0.000026594 -0.000029409 0.000025230 0.000006005 -0.000002792 0.000001448 0.000003150 0.000000016 -0.000036179 -0.000026324 0.000003374 0.000012622 -0.000002951 0.000053787 0.000000696 -0.000006620 0.000020201 -0.000029885 -0.000008049 -0.000005201 0.000011362 -0.000031181 0.000016569 0.000014385 -0.000022984 0.000003772 -0.000001369 -0.000000241 0.000001131 -0.000010726 -0.000023863 0.000031642 -0.000013150 0.000000705 318.2215999999998 AuxInfo=1/0/N:24,25,9,7,11,18,8,12,23,19,21,17,20,22,10,15,13,16,14,4,5,6,2,3,1/E:(1,2)(23,24)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:50OO1O1N2NNCCCC3CCC3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9;s11;s4s10s12;s1s10;s14;s4s15;s1;s17;s15;s16;s5s18;s6s20;s19s22;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s17;s17;s18;s18;s19;s20;s21;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000029279 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H25N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2215999999998 0 1 AuxInfo=1/0/N:24,25,9,7,11,18,8,12,23,19,21,17,20,22,10,15,13,16,14,4,5,6,2,3,1/E:(1,2)(23,24)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:50OO1O1N2NNCCCC3CCC3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9;s11;s4s10s12;s1s10;s14;s4s15;s1;s17;s15;s16;s5s18;s6s20;s19s22;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s17;s17;s18;s18;s19;s20;s21;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7602.inp" -scrdir="/scratch/" chk=000029279-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 000029279 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000078 0.082287 0.024364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.188450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2127.1442642506 300 700 300 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2215999999998 AuxInfo=1/0/N:24,25,9,7,11,18,8,12,23,19,21,17,20,22,10,15,13,16,14,4,5,6,2,3,1/E:(1,2)(23,24)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:50OO1O1N2NNCCCC3CCC3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9;s11;s4s10s12;s1s10;s14;s4s15;s1;s17;s15;s16;s5s18;s6s20;s19s22;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s17;s17;s18;s18;s19;s20;s21;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.052115 0.000000 7.437095 2.280042 0.000000 4.262082 6.028861 5.026203 0.000000 4.951728 10.353972 11.388785 8.939437 0.000000 6.559607 1.292855 1.290555 4.895652 10.305171 0.000000 3.998078 9.738255 9.273025 4.503950 6.962639 8.852260 0.000000 2.914198 8.866323 8.528162 3.842463 6.707756 8.023665 1.558570 0.000000 5.294525 10.299965 9.497074 4.568177 8.491685 9.280900 1.546606 2.611090 0.000000 2.450726 7.401062 7.012828 2.468025 6.995131 6.521210 2.584008 1.515883 3.338369 0.000000 5.523066 9.410129 8.352902 3.538892 9.265205 8.298594 2.616714 3.205289 1.546845 3.225732 0.000000 5.030562 8.460861 7.364812 2.433050 9.387584 7.323420 3.216683 3.012918 2.614720 2.580888 1.556914 0.000000 3.755176 7.164409 6.341987 1.350568 8.351844 6.107109 3.246983 2.586427 3.348481 1.451874 2.583230 1.517951 0.000000 1.413187 6.438680 6.440031 2.849253 6.225737 5.730319 3.636811 2.543183 4.631256 1.403974 4.512555 3.844429 2.443490 0.000000 2.446920 5.020014 5.045077 2.486508 7.000834 4.294472 4.859103 3.867015 5.646573 2.469952 5.177730 4.330616 2.813273 1.437167 0.000000 3.748182 4.811631 4.200029 1.388092 8.348865 3.789611 5.161805 4.328155 5.563787 2.812883 4.722275 3.721126 2.354010 2.458068 1.445824 0.000000 1.492373 7.544077 8.058607 5.085348 3.854224 7.143004 4.097217 3.529462 5.521278 3.303993 5.887733 5.757140 4.572117 2.445495 3.307502 4.567405 0.000000 2.432559 8.445286 9.239142 6.515083 2.520254 8.218019 5.120631 4.535126 6.637504 4.595803 7.210961 7.095834 5.957106 3.735766 4.573023 5.933697 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9.462102 1.477885 10.294713 7.981158 7.483179 9.523737 7.629330 10.212146 10.141922 8.988788 6.682926 7.297391 8.715328 4.501107 3.049733 6.821835 9.551089 2.471405 9.151216 7.847797 0.000000 6.213021 11.302184 12.348142 9.979556 1.478249 11.283094 7.775999 7.762913 9.252641 8.091763 10.064628 10.362874 9.394094 7.391751 8.134470 9.420906 4.953699 3.825473 7.904660 10.335634 2.447205 10.108129 8.959362 2.445680 0.000000 3.852774 9.307073 8.920876 4.453766 6.517924 8.465970 1.109006 2.192610 2.186864 2.729796 2.889099 3.612851 3.389215 3.506717 4.605388 4.954295 3.623740 4.760477 5.728640 6.266836 5.352006 7.074213 6.870001 7.603296 7.221833 0.000000 4.446687 10.658063 10.306419 5.574666 6.687663 9.827295 1.107789 2.173078 2.167061 3.483161 3.542393 4.216449 4.299067 4.394402 5.718564 6.167461 4.396512 5.134534 6.839173 7.564763 5.819583 8.384566 8.093514 7.776110 7.434661 1.777196 0.000000 2.387418 9.024987 8.958147 4.600927 5.778166 8.312029 2.193062 1.103860 3.522006 2.136191 4.271656 4.091446 3.472076 2.595234 4.027983 4.810429 2.937239 3.660950 5.000119 6.215788 4.856175 6.829112 6.336161 6.507429 6.901062 2.643943 2.374057 0.000000 3.693649 9.404628 8.941389 4.146141 7.550208 8.514064 2.177888 1.109354 2.721763 2.155929 3.325450 2.920915 2.858689 3.276224 4.497819 4.798250 4.514751 5.396435 5.729008 6.193975 6.607892 7.085115 6.912540 8.254954 8.652823 3.085819 2.607931 1.773564 0.000000 6.095891 11.080359 10.258344 5.454117 8.788019 10.066982 2.172678 3.546023 1.108354 4.308309 2.173932 3.548273 4.318708 5.516918 6.517859 6.435224 6.099586 7.163000 7.824561 7.680914 7.747135 8.761139 8.851431 9.934303 9.393015 2.513915 2.449948 4.324962 3.738589 0.000000 5.738225 10.906111 10.066693 5.049754 9.016082 9.871091 2.171924 2.848624 1.110471 3.772521 2.172776 2.849522 3.779188 5.125592 6.193340 6.104777 6.144611 7.148046 7.556715 7.411519 8.035875 8.529720 8.619593 9.992125 9.846846 3.092829 2.484075 3.716755 2.516637 1.775269 0.000000 6.617414 10.161207 8.913858 4.274682 10.317813 8.995517 3.540493 4.207393 2.165084 4.279369 1.107312 2.168333 3.479477 5.579155 6.165454 5.557357 6.991012 8.304540 7.572906 6.573362 9.105463 7.861644 8.325059 11.293528 11.077465 3.859908 4.324191 5.278354 4.155366 2.446378 2.485898 0.000000 5.468599 8.941328 7.910893 3.421149 9.019760 7.852976 2.892664 3.599418 2.191783 3.361114 1.108113 2.187679 2.724326 4.435557 4.946661 4.467038 5.630835 7.032489 6.274780 5.508248 7.715107 6.676156 7.033345 10.000690 9.728956 2.724155 3.868358 4.577791 4.009437 2.523141 3.096542 1.773534 0.000000 5.233056 9.104182 8.066637 3.178186 9.598846 7.993606 3.353476 2.944398 2.737032 2.875903 2.181960 1.109946 2.166277 4.192012 4.839187 4.376962 6.105986 7.307832 6.246216 5.535788 8.463148 6.754963 7.083230 10.310347 10.642272 4.037968 4.179680 3.976959 2.445907 3.749862 2.528011 2.604384 3.087524 0.000000 5.852045 8.302256 6.943947 2.428349 10.331842 7.090705 4.277325 4.087418 3.527849 3.452604 2.190586 1.102898 2.114003 4.556560 4.740573 3.815412 6.611496 8.001921 6.121820 4.674340 9.045968 6.031964 6.672867 11.048098 11.302029 4.576546 5.285592 5.146678 3.960613 4.327568 3.731395 2.377456 2.621170 1.783817 0.000000 2.129316 8.244672 8.521764 5.051814 4.156928 7.721958 3.228369 3.033178 4.675375 3.105945 5.186571 5.316018 4.343916 2.712727 3.770389 4.811787 1.109416 2.194231 4.314806 6.010914 2.863388 6.309107 5.597913 5.086535 5.071112 2.650818 3.470545 2.556763 4.098062 5.138708 5.365993 6.266142 4.915638 5.689484 6.234242 0.000000 2.129141 6.785454 7.398998 5.015276 4.200529 6.452056 4.745301 4.276912 6.048613 3.726093 6.191541 6.051937 4.768716 2.700122 3.091955 4.306895 1.110201 2.195784 3.076229 5.202711 2.766750 5.141948 4.224345 4.764114 5.148121 4.092933 5.183828 3.876357 5.296037 6.586760 6.785832 7.280384 5.759937 6.561305 6.782725 1.801254 0.000000 2.718148 9.293434 9.976788 6.837018 2.679078 8.998397 4.867127 4.267571 6.404791 4.660921 7.171052 7.087322 6.096341 4.044311 5.107963 6.422825 2.169704 1.105004 5.241103 7.571375 2.171181 7.609605 6.575938 3.275425 4.013130 4.708364 4.687978 3.250806 4.999949 6.928098 6.777549 8.235325 7.141911 7.147267 8.068224 2.494852 3.104326 0.000000 2.577396 7.975062 8.973890 6.717785 2.882351 7.873692 5.931903 5.122563 7.413206 4.989389 7.871444 7.561966 6.308499 3.922324 4.529613 5.962854 2.148414 1.105507 4.187918 6.866789 2.198795 6.601560 5.381142 2.845510 4.276874 5.632906 6.023970 4.251866 5.894043 8.032980 7.872662 8.974856 7.716169 7.743656 8.406833 3.084481 2.560261 1.782459 0.000000 2.548472 4.832428 5.787724 4.658143 5.879501 4.666931 6.228489 5.189574 7.332286 4.150194 7.133463 6.403050 4.896048 2.755127 2.178786 3.471415 3.066350 3.730742 1.094043 3.945931 4.749388 3.431311 2.166881 5.809673 7.065550 5.880776 6.848259 4.887161 5.892978 8.138661 7.872882 8.179982 6.861734 6.801493 6.898774 4.024970 2.662051 4.498845 3.234624 0.000000 5.887638 3.990327 2.459985 2.634694 10.316265 2.708170 7.033436 6.350958 7.118692 4.867018 5.938760 4.911381 3.981014 4.639253 3.468541 2.183480 6.622947 7.978321 3.944629 1.092291 8.931050 2.175752 3.470569 10.615223 11.322205 6.792914 8.101442 6.944355 6.697391 7.909877 7.648577 6.495820 5.592622 5.639507 4.497432 6.871027 6.177523 8.550914 7.926464 5.038145 0.000000 4.129883 8.521299 9.557573 7.617785 2.165373 8.488042 6.509184 6.249049 7.955217 6.105840 8.402250 8.466835 7.283250 5.150654 5.602097 6.878160 2.831145 2.188525 5.232667 7.656229 1.124026 7.345112 6.207574 2.762058 2.804446 5.833528 6.566913 5.546666 7.242458 8.295981 8.663345 9.473665 7.961293 8.892719 9.278687 3.316507 2.605269 3.095849 2.502226 4.455618 8.656827 0.000000 4.106320 9.620568 10.323167 7.522829 2.095992 9.374315 5.379572 5.423380 6.837822 5.668314 7.538789 7.850548 6.907539 5.085006 5.912767 7.091797 2.694325 2.174277 5.969907 8.105701 1.108625 8.094680 7.125860 3.399692 2.572575 4.735091 5.223521 4.711770 6.410854 7.038249 7.520113 8.564396 7.173004 8.208153 8.769549 2.573845 2.956632 2.569583 3.098065 5.339169 9.033263 1.791609 0.000000 4.970694 2.412311 3.971866 5.337537 8.039738 2.689000 8.207281 7.239738 9.055785 5.919040 8.480912 7.606340 6.132447 4.699305 3.459125 3.950565 5.419110 6.145884 2.181244 3.448999 6.913042 2.178972 1.092497 7.825719 9.070862 7.783902 8.991668 7.170612 7.868092 9.857107 9.649117 9.403846 8.076264 8.152089 7.763274 6.267162 4.722408 6.998728 5.596068 2.534504 4.348653 6.335240 7.482938 0.000000 5.643854 9.691576 11.110094 9.590421 2.176593 9.910688 8.534228 8.024949 10.055610 7.979538 10.611337 10.504108 9.263773 6.909651 7.319571 8.721809 4.766883 3.490949 6.662823 9.414720 2.790505 8.876635 7.537740 1.120726 2.809116 8.056352 8.442250 7.118827 8.855046 10.474700 10.600677 11.704094 10.307479 10.762602 11.345833 5.454487 4.773618 4.002348 3.133556 5.643184 10.484243 2.609148 3.764895 7.386199 0.000000 6.316952 11.224973 12.537012 10.495104 2.116906 11.360672 8.788109 8.322177 10.333766 8.581569 11.113588 11.075612 9.969533 7.689553 8.354217 9.777072 5.520423 4.030239 7.887692 10.630539 3.415742 10.226712 8.909670 1.104269 2.641812 8.460563 8.479242 7.304356 9.039153 10.708070 10.750089 12.181139 10.941298 11.188400 12.011268 6.033893 5.844201 4.057512 3.852303 6.861130 11.696539 3.769618 4.204601 8.856708 1.800272 0.000000 4.742749 9.748866 10.996162 8.947914 2.131601 9.828409 7.671342 6.982852 9.206813 7.102445 9.864431 9.652003 8.475351 6.128992 6.753074 8.192748 4.190280 2.718473 6.279246 9.045648 2.750301 8.656865 7.342898 1.102811 3.401797 7.409317 7.509414 5.978115 7.668908 9.723694 9.594989 10.952704 9.740141 9.744934 10.550436 4.897285 4.573848 2.833046 2.240578 5.239860 10.118999 3.139303 3.758809 7.345458 1.801246 1.780693 0.000000 7.043806 12.229739 13.338458 10.941305 2.121342 12.248355 8.582062 8.544943 10.065121 8.968162 10.960208 11.253280 10.311576 8.286679 9.071449 10.389331 5.878269 4.623254 8.819577 11.321574 3.400479 11.073709 9.884518 2.670915 1.104491 8.107483 8.146379 7.624419 9.368749 10.194452 10.589828 11.963607 10.682010 11.464237 12.221107 6.008342 6.153233 4.641814 4.975933 7.929933 12.323317 3.814360 3.582075 9.957456 3.145420 2.387055 3.646911 0.000000 6.590846 10.998742 12.150328 10.192568 2.181172 11.068465 8.359574 8.347779 9.810714 8.504364 10.495586 10.779269 9.736617 7.700595 8.271949 9.535197 5.273133 4.276819 7.906021 10.326418 2.794146 9.991593 8.831783 2.792330 1.120160 7.698563 8.129639 7.548389 9.297802 9.946918 10.485936 11.515242 10.058940 11.151116 11.659352 5.475604 5.231761 4.706504 4.610120 7.078300 11.310029 2.688739 2.987118 8.847657 2.694431 3.072519 3.827235 1.798726 0.000000 6.293047 11.628897 12.498203 9.830329 2.123663 11.504251 7.270429 7.466700 8.687482 7.904394 9.563652 10.015027 9.166728 7.367338 8.201116 9.403358 4.957789 4.048737 8.143264 10.384110 2.675413 10.287592 9.240605 3.399952 1.104825 6.682543 6.865485 6.677041 8.372319 8.716216 9.309017 10.529968 9.211677 10.314486 10.968564 4.831012 5.197585 4.148513 4.735551 7.405211 11.319518 3.156461 2.316995 9.460022 3.825040 3.640881 4.231386 1.786703 1.800539 0.000000 C19H25N3O3 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 0 318.2215999999998 AuxInfo=1/0/N:24,25,9,7,11,18,8,12,23,19,21,17,20,22,10,15,13,16,14,4,5,6,2,3,1/E:(1,2)(23,24)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:50OO1O1N2NNCCCC3CCC3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9;s11;s4s10s12;s1s10;s14;s4s15;s1;s17;s15;s16;s5s18;s6s20;s19s22;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s17;s17;s18;s18;s19;s20;s21;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2085186 0.1238021 0.0812164 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= 20100 NPrTT= 102075 LenC2= 16250 LenP2D= 49525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.92D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 284 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1126.84189155519 -1126.95033976655 -0.108448211362 -1125.22770721421 1.722632552342 -1127.13902389332 -1.911316679109 -1125.83888678273 1.300137110588 -1127.33321510181 -1.494328319086 -1127.35912427658 -0.025909174764 -1127.37467833213 -0.015554055554 -1127.38556225715 -0.010883925017 -1127.38667947723 -0.001117220081 -1127.38678130956 -0.000101832331 -1127.38679309285 -0.000011783283 -1127.38679838528 -0.000005292438 -1127.38680754768 -0.000009162398 -1127.38681163475 -0.000004087070 -1127.38680528465 0.000006350105 -1127.38681107430 -0.000005789652 -1127.38681537338 -0.000004299079 -1127.38681600191 -0.000000628535 -1127.38681600645 -0.000000004537 -1127.38681600700 -0.000000000547 -1127.38681600708 -0.000000000084 -1127.38681600705 0.000000000034 -1127.38681601 23 1.121922501178e+03 -6.880228810876e+03 2.503775229440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523292 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= 670000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 8.84D+02 1.41D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 4.81D+02 6.86D+00. 150 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.48D+00 1.06D-01. 150 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.05D-03 4.25D-03. 88 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.64D-07 2.85D-05. 12 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.60D-11 4.66D-07. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 5.50D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 702 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.812 37.462 330.188 -16.811 0.311 148.220 536.919 50.547 668.684 -65.891 -4.081 259.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7709.800S Wed May 3 09:09:23 2017 -18.79626 -18.79599 -18.79588 -14.20693 -14.00771 -13.99800 -9.98532 -9.97540 -9.96862 -9.96261 -9.96034 -9.94417 -9.93835 -9.93531 -9.93505 -9.93327 -9.93305 -9.91701 -9.91587 -9.91396 -9.90999 -9.90818 -9.90498 -9.90486 -9.90400 -1.10532 -0.97324 -0.94974 -0.88225 -0.84392 -0.81012 -0.76686 -0.75422 -0.72693 -0.71472 -0.71177 -0.68510 -0.66521 -0.64290 -0.63826 -0.61945 -0.59710 -0.57204 -0.56832 -0.54935 -0.54051 -0.52628 -0.51662 -0.50241 -0.48132 -0.47438 -0.46457 -0.45992 -0.44890 -0.44687 -0.43513 -0.42807 -0.41866 -0.41521 -0.41028 -0.40787 -0.40633 -0.40149 -0.39428 -0.38265 -0.37832 -0.37136 -0.36599 -0.36365 -0.35235 -0.34926 -0.34106 -0.33820 -0.33207 -0.33143 -0.32118 -0.31769 -0.31427 -0.30843 -0.30497 -0.29432 -0.29333 -0.28748 -0.27603 -0.26433 -0.25309 -0.24263 -0.24061 -0.23412 -0.22551 -0.21656 -0.16888 -0.13639 -0.09363 -0.05876 -0.03590 0.01886 0.03563 0.05402 0.06133 0.06414 0.08134 0.08596 0.08774 0.09887 0.10123 0.10199 0.10724 0.11258 0.11474 0.11939 0.12189 0.12354 0.12855 0.13302 0.13905 0.14125 0.14260 0.14752 0.14800 0.15213 0.15834 0.15949 0.16370 0.17232 0.17455 0.17679 0.18003 0.18642 0.18996 0.19128 0.19443 0.19546 0.20411 0.20619 0.21006 0.21921 0.22354 0.22784 0.23157 0.23881 0.24708 0.24842 0.25011 0.25621 0.26072 0.26359 0.27643 0.27795 0.28346 0.28595 0.28842 0.29476 0.29996 0.30336 0.30699 0.31236 0.31682 0.31979 0.32284 0.33090 0.33423 0.33620 0.34652 0.34786 0.35377 0.35658 0.36339 0.36733 0.37072 0.37899 0.37984 0.38437 0.39073 0.39515 0.40017 0.40523 0.41031 0.41192 0.41693 0.42072 0.43235 0.43913 0.44546 0.45928 0.46190 0.46933 0.48885 0.49234 0.50209 0.51093 0.51788 0.52512 0.53754 0.54239 0.54885 0.55132 0.56652 0.57063 0.58391 0.59245 0.59828 0.60192 0.61742 0.63593 0.65206 0.65811 0.66610 0.68305 0.69087 0.69960 0.71160 0.73025 0.74092 0.74795 0.76928 0.78417 0.79505 0.82851 0.84128 0.84513 0.86039 0.87231 0.88723 0.90343 0.90936 0.92303 0.92988 0.94088 0.94294 0.95360 0.96249 0.97209 0.98201 0.98527 1.00154 1.01221 1.01561 1.03099 1.04818 1.05687 1.06088 1.07198 1.07859 1.08538 1.10325 1.10914 1.11332 1.12241 1.12655 1.14089 1.14707 1.14836 1.16275 1.17026 1.18998 1.20760 1.21566 1.23377 1.24510 1.26260 1.26389 1.29491 1.30410 1.34900 1.38390 1.40785 1.42149 1.44396 1.45536 1.50190 1.52057 1.55505 1.75918 1.76731 22.28374 22.46372 22.48186 22.50710 22.54030 22.55304 22.57518 22.58740 22.59005 22.60190 22.60644 22.64980 22.65421 22.66961 22.67222 22.68702 22.71212 22.75470 22.78798 31.34829 31.52049 31.56050 41.45340 41.55622 41.56446 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 O O 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 -0.286646 -0.210125 -0.202828 -0.021476 -0.078723 0.022364 -0.390306 -0.565816 -0.387019 0.232055 -0.395400 -0.501534 -0.034238 0.140306 0.269920 -0.033110 -0.298103 -0.409851 -0.338423 -0.493432 -0.328764 0.404434 -0.412762 -0.626532 -0.614216 0.197859 0.211460 0.248116 0.213984 0.208988 0.189951 0.212780 0.213179 0.202417 0.244693 0.215201 0.211067 0.231130 0.224076 0.265450 0.317280 0.174900 0.205602 0.285831 0.186599 0.223233 0.237834 0.225274 0.188705 0.224614 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 O N N N C C C C C C C C C C C C C C C C C C C -0.286646 -0.210125 -0.202828 -0.021476 -0.078723 0.022364 0.019014 -0.103715 0.011920 0.232055 0.030559 -0.054424 -0.034238 0.140306 0.269920 -0.033110 0.128165 0.045355 -0.072973 -0.176152 0.051738 0.404434 -0.126931 0.021134 0.024377 0.00000 2.94287532e+00 1.50546362e+00 2.50661475e-01 3.01812068e+02 3.74620371e+01 3.30188086e+02 -1.68107865e+01 3.10654044e-01 1.48219963e+02 -5.6880 -1.5828 -0.0006 0.0005 0.0008 2.7423 6.1627 20.6997 32.8969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9912 20.6268 32.8809 45.9439 49.9927 62.2883 84.3601 89.4440 95.6313 114.9895 125.9913 133.4351 156.5858 189.3695 207.3082 229.2602 241.2042 243.1523 253.3917 271.7864 282.7142 319.6672 322.0167 333.0866 339.1327 354.3624 372.2554 412.0376 426.7987 450.9789 465.3298 473.2329 488.7393 504.3765 530.3046 561.6139 575.3882 596.0627 654.9839 666.1690 679.9911 709.1810 727.6421 757.4446 766.7990 770.9535 797.9849 807.8175 829.6123 837.7006 856.6688 867.3859 874.0292 890.8820 901.2563 936.9589 946.5424 957.6721 959.6248 995.5341 1023.9087 1028.5426 1033.5567 1044.1050 1064.8457 1067.1585 1070.8206 1081.9841 1092.7234 1097.9151 1107.2664 1119.4292 1131.9804 1141.4811 1160.4436 1171.6245 1202.1611 1205.9334 1210.2774 1217.1286 1229.4205 1250.1782 1251.7416 1260.7341 1268.6594 1272.8487 1285.8443 1298.2722 1311.8308 1318.1508 1321.7099 1338.6244 1343.1021 1356.0146 1366.7172 1371.5226 1376.8878 1383.4347 1392.5463 1419.2461 1425.7467 1433.9556 1443.2961 1453.3658 1460.2258 1461.3998 1462.2159 1463.7285 1469.9317 1474.9564 1476.1033 1478.3431 1478.6619 1481.9862 1487.2705 1496.1601 1556.4719 1575.5308 1614.2504 2814.6802 2846.3582 2862.4434 2955.4526 2960.9245 2969.4834 2971.1476 2975.1311 2980.1984 2996.7790 3009.5751 3010.5966 3020.3345 3020.9552 3030.2394 3033.7192 3041.6113 3058.6579 3072.5471 3076.5876 3079.7397 3090.2799 3158.4339 3189.0130 3191.2537 4.7751 2.4786 5.0172 6.3077 5.2192 3.5733 3.4626 3.9652 2.0353 3.6699 4.1981 2.6509 4.5818 2.6984 3.5764 1.2539 1.3186 2.2636 6.6758 4.8726 3.4016 3.2134 3.6829 2.2743 2.6469 3.7011 3.0284 3.8263 2.6903 2.7367 4.0814 3.0084 3.9351 2.6293 4.3382 4.8430 4.9424 4.8660 5.2895 6.2550 6.2599 6.7141 3.4867 4.9080 2.9351 1.2973 2.8454 3.8869 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