Gaussian 09 GINC-KIMIK2027 CBGUSER 000091190 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 376.27909999999974 0 1 AuxInfo=1/0/N:28,29,30,26,27,25,23,21,16,24,19,13,20,15,17,22,18,11,9,7,8,12,10,14,6,5,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:54OOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s2s7;s9;s2s8;s7;s1s3s11;s8;s9;s10;s4s17;s13s18;s12;s11;s5s15;s16;s20s22;s21s23;s4;s4;s26;s27;s5;s13;s15;s16;s17;s19;s20;s21;s23;s24;s25;s26;s26;s27;s27;s5;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20184.inp" -scrdir="/scratch/" chk=000091190.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 000091190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 6 14 10 12 14 18 26 27 22 30 45 7 8 9 10 13 12 15 11 16 17 14 21 20 19 31 22 32 23 33 18 34 19 35 24 36 25 37 24 25 38 39 40 28 41 42 29 43 44 46 47 48 49 50 51 52 53 54 1.463 1.3715 1.3738 1.3738 1.2147 1.4098 1.4496 1.4497 1.4106 1.4301 1.0151 1.5159 1.5158 1.4948 1.3994 1.4061 1.3995 1.4062 1.3832 1.3861 1.3989 1.4548 1.3826 1.3989 1.396 1.0872 1.396 1.088 1.3979 1.0849 1.3927 1.0847 1.3914 1.084 1.3926 1.087 1.3951 1.084 1.3914 1.4049 1.0867 1.0859 1.0866 1.5148 1.0988 1.0949 1.5148 1.0986 1.0951 1.0944 1.0951 1.0946 1.0945 1.0952 1.0946 1.0946 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 6 10 18 18 26 22 22 30 1 1 1 7 7 8 6 6 10 6 6 12 6 6 11 2 2 7 9 9 14 2 2 8 7 7 19 1 1 3 8 8 22 9 9 23 10 10 18 4 4 17 13 13 18 12 12 24 11 11 25 5 5 15 16 16 25 20 20 22 21 21 23 4 4 4 28 28 41 4 4 4 29 29 43 26 26 26 46 46 47 27 27 27 49 49 50 5 5 5 52 52 53 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 14 12 26 27 27 30 45 45 7 8 9 8 9 9 10 13 13 12 15 15 11 16 16 7 17 17 14 21 21 8 20 20 19 31 31 3 11 11 22 32 32 23 33 33 18 34 34 17 19 19 18 35 35 24 36 36 25 37 37 15 24 24 25 38 38 22 39 39 23 40 40 28 41 42 41 42 42 29 43 44 43 44 44 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 113.221 118.516 120.4399 120.4376 119.1196 122.8866 116.1308 117.4009 108.1746 108.163 101.5898 112.2651 112.94 112.9451 119.9905 121.6907 118.3019 119.9928 121.697 118.2941 109.8052 130.0178 120.177 123.5336 115.6811 120.7851 109.1547 122.7502 128.0951 123.5274 115.6846 120.7878 120.9155 120.5797 118.5046 126.9026 106.2293 126.8681 120.9172 119.8842 119.1978 118.3903 121.254 120.3556 120.1549 116.7007 123.1396 120.1021 120.0883 119.8096 120.0309 116.1775 123.7868 120.159 120.3542 119.4867 117.4143 121.8143 120.7714 119.9533 120.0149 120.0315 120.6985 119.7236 119.5779 119.8084 118.3063 121.8835 120.5697 119.824 119.6063 111.4862 108.711 113.6022 107.2077 111.9034 103.3664 111.4883 108.7524 113.5786 107.1588 111.9371 103.3598 111.699 111.2258 110.2819 107.5972 107.9373 107.9474 111.7435 111.1802 110.2879 107.589 107.9438 107.9436 111.5356 109.6559 111.5132 107.1496 109.2576 107.5547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D143 D144 D145 D146 D147 14 14 14 6 6 12 12 10 10 26 26 27 27 18 18 18 27 27 27 18 18 18 26 26 26 30 30 45 45 22 22 22 45 45 45 1 1 8 8 9 9 1 1 7 7 9 9 1 1 7 7 8 8 6 6 13 13 6 6 10 10 6 6 15 15 6 6 12 12 6 6 16 16 6 6 11 11 2 2 7 7 9 9 21 21 9 9 14 14 2 2 8 8 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 4 4 17 17 12 12 36 36 11 11 37 37 5 5 15 15 16 16 38 38 4 4 4 41 41 41 42 42 42 4 4 4 43 43 43 44 44 44 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 6 6 6 14 14 10 10 12 12 18 18 18 18 26 26 26 26 26 26 27 27 27 27 27 27 22 22 22 22 30 30 30 30 30 30 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 21 21 21 21 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 7 8 9 3 11 7 17 8 20 17 19 17 19 28 41 42 28 41 42 29 43 44 29 43 44 15 24 15 24 52 53 54 52 53 54 10 13 10 13 10 13 12 15 12 15 12 15 11 16 11 16 11 16 2 17 2 17 19 31 19 31 2 20 2 20 22 32 22 32 14 21 14 21 23 33 23 33 18 34 18 34 1 3 1 3 25 37 25 37 24 36 24 36 18 35 18 35 5 24 5 24 25 38 25 38 4 19 4 19 13 35 13 35 22 39 22 39 23 40 23 40 20 39 20 39 21 40 21 40 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 119.094 -119.0759 0.0095 -179.9973 0.0013 -10.3901 169.7564 10.4235 -169.7365 -179.9362 -0.0118 -0.5707 179.3538 88.4029 -153.6282 -39.15 -90.971 26.9979 141.4761 88.3875 -153.6765 -39.1936 -92.2386 25.6975 140.1803 -150.2899 29.923 7.7779 -172.0092 -70.8667 170.6068 51.5907 131.3251 12.7986 -106.2174 132.0535 -49.4665 12.7831 -168.7368 -116.3198 62.1602 -132.0298 49.453 -12.7526 168.7301 116.3477 -62.1695 -0.0174 179.9791 -115.6469 64.3496 115.6007 -64.4028 -1.8117 178.0346 179.6572 -0.4965 -178.3447 1.5054 0.1602 -179.9898 1.7467 -178.0855 -179.6861 0.4818 178.3905 -1.2774 -0.151 -179.819 0.0194 179.9879 -179.9776 -0.009 -179.9943 0.0083 0.0019 -179.9954 -179.6546 1.1086 0.4876 -178.7493 -0.0129 179.9857 -179.9793 0.0193 0.0042 -179.9845 179.9665 -0.0222 179.6674 -0.1792 -0.4878 179.6655 0.1887 -179.0436 -179.6644 1.1033 -179.9643 -0.1772 -0.2941 179.493 0.0094 -179.9989 -179.9932 -0.0015 179.7953 -0.1293 -1.0189 179.0565 179.8706 -0.9584 -0.2047 178.9663 0.1505 179.6789 179.9984 -0.4731 0.0073 -179.9979 179.9962 -0.009 179.9651 0.4541 0.1781 -179.3329 -0.0143 179.9909 179.994 -0.0007 -62.8351 57.4041 177.1366 178.2955 -61.4652 58.2672 65.6295 -174.1313 -54.3989 -62.7988 57.4291 177.1313 178.3105 -61.4616 58.2406 65.6631 -174.109 -54.4068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 134088 LenC2= 21249 LenP2D= 64661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.52D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00364 0.00564 0.00571 0.01044 0.01072 0.01114 0.01181 0.01259 0.01359 0.01398 0.01500 0.01628 0.01729 0.01763 0.01855 0.01962 0.01990 0.02009 0.02043 0.02058 0.02064 0.02081 0.02090 0.02098 0.02102 0.02104 0.02129 0.02137 0.02146 0.02174 0.02181 0.02186 0.02199 0.02222 0.02241 0.02300 0.02421 0.04178 0.04527 0.04636 0.04659 0.05508 0.05564 0.05671 0.05681 0.05716 0.05721 0.07342 0.07593 0.07746 0.09748 0.09782 0.13050 0.13091 0.13132 0.13493 0.15634 0.15843 0.15959 0.15985 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16017 0.16025 0.16045 0.16075 0.16151 0.16174 0.21149 0.21861 0.21968 0.22006 0.22365 0.22441 0.22554 0.22692 0.22901 0.23631 0.23741 0.24177 0.24530 0.24650 0.24734 0.24793 0.24909 0.25010 0.25083 0.25640 0.26515 0.30271 0.30402 0.30870 0.31358 0.31541 0.33666 0.33845 0.33922 0.34217 0.34226 0.34237 0.34249 0.34274 0.34288 0.34304 0.34316 0.34522 0.34628 0.35071 0.35140 0.35153 0.35173 0.35201 0.35228 0.35310 0.35423 0.35523 0.35600 0.36287 0.37364 0.37697 0.38940 0.39375 0.40547 0.41027 0.41542 0.41649 0.41843 0.42698 0.43041 0.43478 0.44682 0.44848 0.45166 0.45380 0.45619 0.45984 0.46074 0.46308 0.46685 0.46880 0.47379 0.47845 0.48013 0.48785 0.49662 0.51022 0.95336 RFO step: Lambda=-1.85500567D-07. 1 2 0.00091027 0.00000041 0.00000090 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 A101 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 D143 D144 D145 D146 D147 3.00073 2.66362 2.65762 2.67101 2.35909 2.64173 2.79055 2.78994 2.64072 2.75710 1.92298 2.84384 2.86655 2.88599 2.67905 2.68254 2.67727 2.66867 2.66100 2.65904 2.65667 2.81929 2.66378 2.66201 2.64324 2.07097 2.68516 2.07300 2.67554 2.06912 2.69316 2.06293 2.71920 2.06455 2.65458 2.06761 2.66993 2.06913 2.70136 2.68518 2.07083 2.06676 2.07010 2.92416 2.09091 2.08947 2.92443 2.09096 2.08987 2.08574 2.08822 2.09017 2.08561 2.08842 2.09003 2.09614 2.08344 2.09830 1.92444 2.05918 2.12426 2.12057 2.03817 2.15853 2.05374 2.06660 1.87295 1.84908 1.76220 1.95830 2.00070 1.99792 2.12545 2.12782 2.02698 2.10353 2.11161 2.06672 1.93759 2.24312 2.10248 2.13344 2.00550 2.14408 1.91645 2.12846 2.23827 2.14988 2.02463 2.10867 2.13840 2.07247 2.07211 2.14737 1.88407 2.25175 2.12722 2.07433 2.08151 2.06309 2.10950 2.11059 2.10312 2.04569 2.13422 2.11907 2.11836 2.04574 2.10788 2.07112 2.10385 2.10058 2.07139 2.11121 2.05711 2.09655 2.12952 2.09687 2.12219 2.06413 2.11417 2.08587 2.08314 2.09900 2.08318 2.10100 2.10106 2.09566 2.08647 1.98368 1.87928 1.91221 1.90946 1.92394 1.84998 1.98356 1.88123 1.91013 1.90877 1.92364 1.85140 1.93905 1.93350 1.93009 1.88092 1.89176 1.88674 1.93925 1.93341 1.92918 1.88224 1.89077 1.88726 1.95170 1.90565 1.96021 1.87922 1.88225 1.88182 2.10701 -2.08098 0.00674 3.13662 -0.00566 0.10035 -3.02208 -0.11685 3.01991 3.06012 -0.07672 -0.10316 3.04319 1.50170 -2.66353 -0.65910 -1.61918 0.49878 2.50321 1.51873 -2.64607 -0.63999 -1.64353 0.47486 2.48093 -3.10599 0.03382 -0.06598 3.07383 -1.07005 3.13533 1.04895 2.17383 0.09603 -1.99036 1.75813 -1.29806 -0.26603 2.96096 -2.58370 0.64329 -1.79086 1.29459 0.24768 -2.95006 2.56672 -0.63102 -0.00540 3.13519 -2.01218 1.12840 1.97215 -1.17045 0.10333 -3.05895 -3.11900 0.00191 3.05158 -0.06821 -0.00916 -3.12895 -0.06940 3.07725 3.12692 -0.00962 -3.07555 0.04876 0.01106 3.13536 0.00246 3.14150 -3.13822 0.00082 3.14115 -0.00239 -0.00153 3.13812 3.13489 0.01183 0.01258 -3.11047 0.00212 -3.14022 -3.13672 0.00413 0.00069 -3.13899 3.13923 -0.00045 -3.13558 0.00698 0.00130 -3.13932 0.00197 -3.11234 3.12176 0.00745 3.13577 -0.00410 0.01153 -3.12834 0.00077 3.14092 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0.00003 0.00000 0.00001 0.00002 -0.00002 0.00005 -0.00009 0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00007 0.00007 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00008 0.00000 0.00007 -0.00019 -0.00005 0.00001 -0.00005 0.00013 0.00004 -0.00008 -0.00006 0.00011 0.00010 -0.00002 -0.00004 -0.00009 -0.00005 0.00000 0.00016 0.00000 -0.00007 -0.00005 0.00007 0.00003 -0.00007 0.00004 0.00000 -0.00007 0.00040 0.00015 0.00031 0.00015 -0.00037 -0.00083 -0.00080 0.00067 0.00040 -0.00030 -0.00044 -0.00036 -0.00050 0.00016 0.00018 -0.00001 0.00022 0.00024 0.00005 0.00019 0.00033 0.00021 0.00013 0.00027 0.00016 0.00029 0.00016 0.00043 0.00030 -0.00042 -0.00054 -0.00042 -0.00055 -0.00067 -0.00055 -0.00063 -0.00008 -0.00030 0.00025 -0.00072 -0.00017 0.00046 0.00027 0.00014 -0.00005 0.00052 0.00034 -0.00014 -0.00017 0.00001 -0.00002 -0.00027 -0.00031 0.00068 0.00065 0.00016 0.00012 -0.00047 -0.00041 0.00005 0.00011 -0.00035 -0.00007 -0.00017 0.00012 0.00024 0.00041 0.00006 0.00022 -0.00007 -0.00012 -0.00004 -0.00008 0.00008 0.00002 0.00004 -0.00002 -0.00024 -0.00019 -0.00021 -0.00016 0.00028 -0.00027 0.00033 -0.00022 0.00008 0.00002 0.00003 -0.00003 0.00010 -0.00001 -0.00017 -0.00028 -0.00013 0.00019 -0.00020 0.00012 -0.00031 -0.00019 -0.00048 -0.00035 0.00001 -0.00002 0.00007 0.00004 -0.00002 0.00011 -0.00007 0.00006 0.00018 -0.00015 0.00005 -0.00028 0.00003 -0.00009 0.00015 0.00002 -0.00003 -0.00004 0.00003 0.00001 0.00027 0.00039 0.00014 0.00027 -0.00001 0.00000 0.00001 0.00003 0.00008 0.00009 0.00011 0.00008 0.00009 0.00011 0.00026 0.00027 0.00029 0.00035 0.00032 0.00037 0.00028 0.00024 0.00029 0.00028 0.00024 0.00029 3.00139 2.66374 2.65757 2.67093 2.35900 2.64186 2.79047 2.78985 2.64086 2.75712 1.92300 2.84386 2.86644 2.88579 2.67894 2.68263 2.67725 2.66876 2.66098 2.65907 2.65676 2.81934 2.66383 2.66205 2.64324 2.07096 2.68507 2.07300 2.67552 2.06913 2.69301 2.06294 2.71922 2.06452 2.65459 2.06760 2.66991 2.06914 2.70138 2.68522 2.07084 2.06674 2.07011 2.92410 2.09096 2.08947 2.92434 2.09101 2.08990 2.08577 2.08825 2.09019 2.08564 2.08844 2.09004 2.09611 2.08346 2.09834 1.92432 2.05920 2.12450 2.12032 2.03817 2.15852 2.05368 2.06667 1.87280 1.84891 1.76214 1.95822 2.00086 1.99815 2.12547 2.12776 2.02698 2.10357 2.11156 2.06672 1.93770 2.24303 2.10245 2.13344 2.00548 2.14410 1.91654 2.12847 2.23817 2.14988 2.02462 2.10868 2.13837 2.07245 2.07216 2.14740 1.88405 2.25174 2.12720 2.07430 2.08156 2.06312 2.10946 2.11061 2.10310 2.04565 2.13428 2.11880 2.11858 2.04580 2.10787 2.07099 2.10399 2.10055 2.07142 2.11121 2.05712 2.09657 2.12949 2.09693 2.12210 2.06416 2.11416 2.08590 2.08312 2.09900 2.08311 2.10107 2.10105 2.09568 2.08645 1.98371 1.87927 1.91229 1.90946 1.92401 1.84980 1.98351 1.88124 1.91008 1.90890 1.92367 1.85132 1.93899 1.93361 1.93019 1.88090 1.89172 1.88665 1.93920 1.93341 1.92934 1.88224 1.89070 1.88722 1.95177 1.90568 1.96013 1.87926 1.88226 1.88175 2.10742 -2.08083 0.00705 3.13677 -0.00603 0.09952 -3.02288 -0.11618 3.02031 3.05982 -0.07715 -0.10352 3.04269 1.50186 -2.66335 -0.65911 -1.61896 0.49901 2.50326 1.51891 -2.64574 -0.63978 -1.64340 0.47513 2.48109 -3.10570 0.03398 -0.06555 3.07413 -1.07047 3.13480 1.04853 2.17328 0.09536 -1.99091 1.75750 -1.29814 -0.26633 2.96121 -2.58442 0.64312 -1.79040 1.29486 0.24781 -2.95011 2.56724 -0.63068 -0.00553 3.13502 -2.01217 1.12838 1.97188 -1.17075 0.10400 -3.05830 -3.11885 0.00203 3.05111 -0.06862 -0.00911 -3.12883 -0.06975 3.07719 3.12675 -0.00950 -3.07531 0.04917 0.01112 3.13559 0.00239 3.14138 -3.13826 0.00074 3.14122 -0.00237 -0.00150 3.13809 3.13465 0.01165 0.01238 -3.11063 0.00240 -3.14049 -3.13639 0.00391 0.00077 -3.13897 3.13926 -0.00048 -3.13548 0.00697 0.00114 -3.13960 0.00184 -3.11216 3.12157 0.00757 3.13545 -0.00429 0.01105 -3.12869 0.00078 3.14090 -3.13881 0.00131 3.12686 -0.01916 -0.03429 3.10287 -3.13365 -0.02018 0.01237 3.12584 0.00592 -3.13604 -3.13655 0.00468 -0.00148 -3.14069 3.13822 -0.00099 3.13912 -0.00211 -0.00435 3.13761 0.00072 3.13995 -3.13940 -0.00017 -1.05166 1.03848 3.13006 3.13050 -1.06255 1.02903 1.10294 -3.09011 -0.99854 -1.05114 1.04068 3.13228 3.12903 -1.06234 1.02927 1.10014 -3.09122 -0.99962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000018 0.003963 0.000910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.340338e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 6 14 10 12 14 18 26 27 22 30 45 7 8 9 10 13 12 15 11 16 17 14 21 20 19 31 22 32 23 33 18 34 19 35 24 36 25 37 24 25 38 39 40 28 41 42 29 43 44 46 47 48 49 50 51 52 53 54 1.5879 1.4095 1.4064 1.4134 1.2484 1.3979 1.4767 1.4764 1.3974 1.459 1.0176 1.5049 1.5169 1.5272 1.4177 1.4195 1.4168 1.4122 1.4081 1.4071 1.4058 1.4919 1.4096 1.4087 1.3987 1.0959 1.4209 1.097 1.4158 1.0949 1.4252 1.0917 1.4389 1.0925 1.4047 1.0941 1.4129 1.0949 1.4295 1.4209 1.0958 1.0937 1.0955 1.5474 1.1065 1.1057 1.5475 1.1065 1.1059 1.1037 1.105 1.1061 1.1037 1.1051 1.106 1.1092 1.1025 1.1104 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A101 6 10 18 18 26 22 22 30 1 1 1 7 7 8 6 6 10 6 6 12 6 6 11 2 2 7 9 9 14 2 2 8 7 7 19 1 1 3 8 8 22 9 9 23 10 10 18 4 4 17 13 13 18 12 12 24 11 11 25 5 5 15 16 16 25 20 20 22 21 21 23 4 4 4 28 28 41 4 4 4 29 29 43 26 26 26 46 46 47 27 27 27 49 49 50 5 5 5 52 52 53 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 14 12 26 27 27 30 45 45 7 8 9 8 9 9 10 13 13 12 15 15 11 16 16 7 17 17 14 21 21 8 20 20 19 31 31 3 11 11 22 32 32 23 33 33 18 34 34 17 19 19 18 35 35 24 36 36 25 37 37 15 24 24 25 38 38 22 39 39 23 40 40 28 41 42 41 42 42 29 43 44 43 44 44 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 110.2625 117.9825 121.7111 121.4996 116.7783 123.6746 117.6705 118.4072 107.3123 105.9444 100.9667 112.2021 114.6316 114.4724 121.7795 121.9151 116.1375 120.5232 120.9865 118.4145 111.0156 128.5211 120.4632 122.2369 114.9068 122.8467 109.8047 121.9517 128.2434 123.1788 116.0029 120.8177 122.5214 118.7441 118.723 123.0351 107.9491 129.0158 121.8805 118.8505 119.2617 118.2062 120.8657 120.928 120.4999 117.2092 122.282 121.4137 121.3732 117.2125 120.7728 118.6666 120.5419 120.3542 118.6821 120.9637 117.8638 120.1237 122.0124 120.1419 121.5923 118.2657 121.1331 119.5116 119.3552 120.264 119.3575 120.3784 120.3819 120.0723 119.5457 113.6563 107.6749 109.5615 109.4038 110.2337 105.9963 113.6495 107.7863 109.4422 109.3647 110.2162 106.0773 111.0991 110.7816 110.5858 107.7689 108.3899 108.1023 111.1106 110.7762 110.5338 107.8444 108.3331 108.1321 111.8239 109.1857 112.3116 107.6714 107.8452 107.8205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 D142 D143 D144 D145 D146 14 14 14 6 6 12 12 10 10 26 26 27 27 18 18 18 27 27 27 18 18 18 26 26 26 30 30 45 45 22 22 22 45 45 45 1 1 8 8 9 9 1 1 7 7 9 9 1 1 7 7 8 8 6 6 13 13 6 6 10 10 6 6 15 15 6 6 12 12 6 6 16 16 6 6 11 11 2 2 7 7 9 9 21 21 9 9 14 14 2 2 8 8 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 4 4 17 17 12 12 36 36 11 11 37 37 5 5 15 15 16 16 38 38 4 4 4 41 41 41 42 42 42 4 4 4 43 43 43 44 44 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 6 6 6 14 14 10 10 12 12 18 18 18 18 26 26 26 26 26 26 27 27 27 27 27 27 22 22 22 22 30 30 30 30 30 30 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 21 21 21 21 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 7 8 9 3 11 7 17 8 20 17 19 17 19 28 41 42 28 41 42 29 43 44 29 43 44 15 24 15 24 52 53 54 52 53 54 10 13 10 13 10 13 12 15 12 15 12 15 11 16 11 16 11 16 2 17 2 17 19 31 19 31 2 20 2 20 22 32 22 32 14 21 14 21 23 33 23 33 18 34 18 34 1 3 1 3 25 37 25 37 24 36 24 36 18 35 18 35 5 24 5 24 25 38 25 38 4 19 4 19 13 35 13 35 22 39 22 39 23 40 23 40 20 39 20 39 21 40 21 40 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 120.723 -119.2311 0.3862 179.7151 -0.3244 5.7498 -173.1524 -6.6951 173.0279 175.332 -4.3955 -5.9106 174.3618 86.041 -152.609 -37.7635 -92.7721 28.5778 143.4233 87.0168 -151.6084 -36.669 -94.1674 27.2075 142.1469 -177.9599 1.9377 -3.7803 176.1173 -61.3092 179.6413 60.1004 124.5513 5.5018 -114.0391 100.7337 -74.3734 -15.2426 169.6504 -148.0353 36.8576 -102.6088 74.1743 14.1908 -169.026 147.0621 -36.1548 -0.3094 179.6331 -115.2896 64.6528 112.9959 -67.0616 5.9201 -175.265 -178.7056 0.1092 174.8428 -3.908 -0.5246 -179.2754 -3.9763 176.3135 179.1592 -0.551 -176.216 2.7938 0.6335 179.6432 0.1409 179.9947 -179.8069 0.0469 179.9745 -0.1368 -0.0878 179.8009 179.6158 0.6781 0.721 -178.2167 0.1216 -179.9211 -179.7206 0.2368 0.0397 -179.8509 179.8646 -0.0259 -179.6554 0.4 0.0748 -179.8698 0.1129 -178.324 178.8639 0.427 179.6662 -0.2348 0.6604 -179.2405 0.0442 179.9614 -179.8444 0.0728 179.157 -1.1045 -1.9605 177.778 -179.5555 -1.1479 0.706 179.1135 0.3373 -179.6766 -179.7194 0.2668 -0.083 -179.9459 179.8054 -0.0576 179.8429 -0.1431 -0.2576 179.7563 0.0422 179.9059 -179.8751 -0.0115 -60.2601 59.4954 179.3328 179.3601 -60.8844 58.9531 63.1786 -177.066 -57.2285 -60.246 59.6084 179.4457 179.2644 -60.8812 58.956 63.0177 -177.1279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.27909999999974 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0.26795 -0.35301 0.34161 0.37721 0.02682 0.05724 0.11082 -0.25525 -0.02834 0.15727 0.01627 0.20682 0.48608 -0.00809 -0.14691 0.27958 -0.11231 0.03340 0.08280 0.59532 -0.19654 -0.12672 0.25580 -0.23434 -0.04257 -0.01044 -0.06550 -0.02141 -0.01201 0.00354 -0.00368 -0.00640 -0.00270 -0.00230 -0.09363 -0.14540 -0.00353 -0.03861 0.01782 0.02878 -0.01067 -0.00296 -0.00013 0.00864 0.00213 0.00799 -0.00111 -0.02262 0.00178 0.00290 -0.00132 0.00492 0.00046 0.06310 -0.00065 -0.00103 -0.00167 0.00066 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.6721 -1.5321 -4.0674 4.6569 -129.0200 -164.2466 -185.4601 6.2213 3.9722 -11.6892 30.5556 -4.6711 -25.8845 6.2213 3.9722 -11.6892 -11.0176 2.2112 -53.9191 -37.0624 -51.2106 29.4928 -2.3525 -2.7465 -43.0795 47.5912 -10230.1235 -4423.1475 -1635.1769 171.6432 -199.4819 -22.9197 -114.4634 100.2450 -160.3304 -2509.5011 -2364.9773 -1104.9065 -84.2372 108.8720 12.1091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.27909999999974 AuxInfo=1/0/N:28,29,30,26,27,25,23,21,16,24,19,13,20,15,17,22,18,11,9,7,8,12,10,14,6,5,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:54OOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s2s7;s9;s2s8;s7;s1s3s11;s8;s9;s10;s4s17;s13s18;s12;s11;s5s15;s16;s20s22;s21s23;s4;s4;s26;s27;s5;s13;s15;s16;s17;s19;s20;s21;s23;s24;s25;s26;s26;s27;s27;s5;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2198750 0.0997935 0.0778349 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= 331 331 331 331 331 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 26106 NPrTT= 134088 LenC2= 21050 LenP2D= 63849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.82D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 328 329 331 331 331 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1300.01123601114 -1300.18417847818 -0.172942467045 -1300.25754814555 -0.073369667363 -1299.39624065053 0.861307495019 -1300.44425192100 -1.048011270474 -1300.51653663602 -0.072284715024 -1300.52370420954 -0.007167573519 -1300.52408112121 -0.000376911665 -1300.52422874112 -0.000147619909 -1300.52423789181 -0.000009150699 -1300.52426746096 -0.000029569142 -1300.52428967797 -0.000022217009 -1300.52428022269 0.000009455272 -1300.52429033693 -0.000010114234 -1300.52429080142 -0.000000464492 -1300.52429080509 -0.000000003673 -1300.52429080526 -0.000000000166 -1300.52429080534 -0.000000000076 -1300.52429080531 0.000000000026 -1300.52429081 19 1.296066896193e+03 -8.730650308504e+03 3.283704635408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 939524096 MDV= 939276043 LenX= 939276043 LenY= 939154498 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. 6.57835506e-01 -6.02762899e-01 -1.60024705e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.005123331 -0.019644135 0.044950744 0.014254584 -0.015051566 -0.009370063 -0.012371683 0.020594960 0.047000623 -0.025389707 0.003631886 0.000904204 0.011951667 0.021370107 -0.005492872 0.008433894 -0.012018326 -0.005042072 -0.015791712 0.001677496 -0.000626862 -0.001287976 0.003767622 -0.001987929 0.000115743 -0.000030220 -0.014513163 0.019005519 0.008807942 0.004333042 -0.002272593 0.005325588 -0.000654553 -0.014022932 -0.006222309 0.000490170 0.002114695 -0.001253437 -0.002587641 0.000855279 0.002079871 -0.029818463 0.009250271 0.012079128 -0.001328167 0.004718933 -0.009058034 -0.009922162 -0.014992677 -0.014177971 -0.007199062 0.042033186 -0.013522371 -0.005197176 -0.019438251 0.028311366 0.011385833 -0.001021959 -0.006858729 -0.001565741 -0.005769684 0.013390649 -0.002566541 -0.034610377 0.005337067 0.007907094 -0.000270128 0.001877370 -0.007743299 0.012094164 -0.019288017 -0.006215985 -0.003628982 0.008892962 -0.007249515 0.015124956 -0.004553887 -0.004705909 0.016289188 -0.000169240 0.003352811 0.001908317 0.006324501 0.012182098 -0.001583642 -0.006227270 -0.012325530 -0.008264094 -0.007675109 0.000607383 -0.003923242 0.003643437 0.002186315 -0.001393983 0.004876503 0.003152589 0.002823934 -0.005666058 -0.003706157 0.002047027 -0.003397857 -0.000997729 0.006736640 0.000952734 0.000840008 0.005278923 -0.002094125 -0.001307362 -0.002173572 0.004006309 0.006208571 0.000145493 0.000499403 -0.006011022 -0.004762584 -0.003366299 -0.000023578 -0.002003577 0.004912745 -0.003257440 0.004652014 -0.003114288 -0.005716245 -0.007605209 0.003860797 -0.000920318 0.005984693 0.001447365 0.005139899 -0.008495028 -0.001337826 0.001904402 -0.000504279 0.003182082 0.001991865 -0.005381934 0.000829252 0.003544664 0.002240779 -0.005760792 0.000779121 0.005704531 0.005094300 0.003762835 -0.005715425 0.000825518 -0.002903416 0.003884130 0.004687758 -0.001125504 0.003223519 -0.006675084 -0.004170305 -0.001345381 -0.008359092 -0.004299980 -0.005375002 0.001080702 0.000762031 0.003400204 -0.007845380 0.007165463 0.047000623 0.010599792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1300.55485142184 -1300.55485897886 -0.000007557013 -1300.55485783627 0.000001142591 -1300.55485908224 -0.000001245971 -1300.55485912358 -0.000000041338 -1300.55485912545 -0.000000001872 -1300.55485912595 -0.000000000504 -1300.55485912603 -0.000000000078 -1300.55485913 8 1.294110822931e+03 -8.638677579865e+03 3.239115795399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 939524096 MDV= 939276043 LenX= 939276043 LenY= 939154498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V -18.803890 -18.780653 -18.741952 -14.020231 -14.011800 -10.010456 -9.981907 -9.963984 -9.956160 -9.949847 -9.945736 -9.938576 -9.937582 -9.931204 -9.929687 -9.924620 -9.924600 -9.923151 -9.922088 -9.921620 -9.918555 -9.905627 -9.903768 -9.903542 -9.902359 -9.900217 -9.895235 -9.893659 -9.892347 -9.891882 -0.989318 -0.978070 -0.913766 -0.869018 -0.853634 -0.798658 -0.776127 -0.773611 -0.729034 -0.705347 -0.702766 -0.693239 -0.690237 -0.685585 -0.665722 -0.653813 -0.622346 -0.616320 -0.585438 -0.581753 -0.578854 -0.567565 -0.556926 -0.539472 -0.532265 -0.513447 -0.503238 -0.494443 -0.475791 -0.463572 -0.452873 -0.448932 -0.442095 -0.436515 -0.424668 -0.423542 -0.411043 -0.401017 -0.399881 -0.394373 -0.394060 -0.389813 -0.387530 -0.383559 -0.379479 -0.374300 -0.372431 -0.366801 -0.361601 -0.359236 -0.355623 -0.351163 -0.342322 -0.336379 -0.335569 -0.331514 -0.330235 -0.326062 -0.318629 -0.316406 -0.315841 -0.310340 -0.307063 -0.302644 -0.295308 -0.279467 -0.261485 -0.247772 -0.241718 -0.240115 -0.236270 -0.220790 -0.209806 -0.203374 -0.164508 -0.157325 -0.079472 -0.054883 -0.052056 -0.027661 -0.021738 -0.007274 0.011245 0.053352 0.056227 0.067331 0.077780 0.082303 0.088353 0.089915 0.096228 0.097831 0.100132 0.104956 0.107771 0.113462 0.116984 0.120548 0.122871 0.125219 0.126808 0.132549 0.136644 0.139287 0.142074 0.146826 0.152495 0.154516 0.156293 0.159347 0.165828 0.171999 0.174276 0.175383 0.180910 0.188219 0.193198 0.195811 0.198112 0.201613 0.203392 0.211956 0.213672 0.215612 0.221688 0.228317 0.234591 0.235570 0.237987 0.241248 0.250545 0.251991 0.261842 0.262739 0.266627 0.268508 0.270631 0.273150 0.278135 0.281782 0.283617 0.290081 0.292251 0.296058 0.299539 0.306382 0.313495 0.316934 0.317918 0.322603 0.323894 0.333254 0.340544 0.342304 0.345333 0.350498 0.352241 0.356564 0.364411 0.366299 0.370851 0.373911 0.378788 0.380087 0.388237 0.390441 0.394161 0.399165 0.403572 0.406804 0.410510 0.412105 0.420126 0.423505 0.431178 0.435035 0.436180 0.443913 0.447730 0.452712 0.457436 0.460868 0.465980 0.471562 0.473353 0.483745 0.493320 0.500507 0.505272 0.506970 0.513707 0.529380 0.534092 0.541390 0.550362 0.554418 0.558199 0.563869 0.573048 0.588364 0.599768 0.609070 0.612663 0.613759 0.620803 0.625493 0.632925 0.641964 0.652446 0.655557 0.661156 0.681504 0.695591 0.705275 0.716894 0.731863 0.736621 0.744024 0.755767 0.782859 0.801066 0.809834 0.817871 0.831339 0.840741 0.852491 0.855606 0.868159 0.875014 0.879972 0.885749 0.893580 0.907819 0.910620 0.923266 0.930601 0.938664 0.946211 0.959124 0.967818 0.981592 0.985223 0.990406 1.002933 1.008210 1.016892 1.022662 1.032847 1.035310 1.047558 1.049514 1.059240 1.075206 1.079338 1.089253 1.095933 1.100378 1.109669 1.114712 1.118479 1.129131 1.139331 1.147012 1.154076 1.161103 1.177226 1.185609 1.194969 1.214116 1.218685 1.236698 1.249665 1.267036 1.281968 1.325096 1.331607 1.380556 1.423062 1.444189 1.462367 1.468372 1.500193 1.517066 1.535733 1.582607 1.699757 1.817202 1.826084 22.266111 22.390321 22.416599 22.493171 22.512096 22.528689 22.540566 22.552787 22.559192 22.575558 22.588089 22.596873 22.606395 22.617095 22.640731 22.657215 22.675601 22.694267 22.706494 22.734276 22.769082 22.780895 22.791595 22.805177 22.822825 31.534540 31.566679 41.551127 41.571550 41.593463 29.115008 29.115439 29.117113 22.046749 22.046948 15.955630 15.956929 15.954022 15.954250 15.956943 15.956453 15.959096 15.959061 15.958506 15.951375 15.951890 15.955242 15.954538 15.956207 15.954213 15.953004 15.952392 15.953790 15.953837 15.954825 15.952972 15.953947 15.952443 15.957125 15.957109 2.531200 2.455736 2.677307 1.799960 1.835821 1.597237 1.574413 1.626677 1.621571 1.413416 1.684038 1.667214 1.636143 1.613697 1.655414 1.586204 1.604916 1.692845 1.413486 1.622562 1.527543 1.554250 1.609228 1.561047 1.470428 1.575928 1.467416 1.327790 1.349538 1.391555 1.505078 1.415091 1.391266 1.446254 1.433512 1.419613 1.294177 1.130172 1.302268 1.059826 1.238478 1.361760 1.267297 1.310064 1.500078 1.357102 1.409503 1.342924 1.430614 1.806217 1.639123 1.310030 1.374432 1.088171 1.178688 1.388652 1.552536 1.137256 1.554244 1.417916 1.213306 1.310589 1.437064 1.390253 2.073064 1.946503 1.369760 1.407246 1.336453 1.448786 1.851892 1.593968 2.108089 1.690774 1.654549 1.699133 1.747298 1.460045 1.586061 1.515317 1.654794 1.858410 1.990854 1.387896 2.031347 1.633258 1.557641 1.227223 1.537418 1.247314 1.227915 1.333637 1.597821 1.290600 1.393641 1.738268 1.207352 1.335804 1.321026 1.339637 1.256726 1.461065 1.497795 1.303605 1.253043 1.623936 1.189901 1.713903 1.224556 1.112637 1.141030 1.385003 1.338065 1.169281 1.386356 1.544515 1.434219 1.681109 1.384695 1.430391 1.397992 1.739477 1.653875 1.625127 1.521581 1.391638 1.361102 1.296616 1.304827 1.534112 1.210635 1.597906 1.634196 1.437516 1.441881 1.450260 1.447295 1.557010 1.568607 1.401801 1.702864 1.725371 1.506123 1.335385 1.477204 1.885495 1.916945 1.780925 1.708925 1.970406 1.860810 2.008569 1.824399 1.721032 1.705393 1.630199 1.767180 1.655822 2.012130 1.627501 1.916340 1.616192 2.062951 1.858789 1.916958 1.700132 2.173039 1.993298 1.956605 1.818492 2.057266 2.112860 2.330850 2.007166 2.023850 1.959099 2.268219 2.155331 1.974595 2.021127 2.144964 1.933135 2.224250 2.256072 2.094256 2.094188 1.921837 1.947600 2.131235 1.947675 1.904869 1.764592 1.885097 2.146436 2.290350 2.305639 1.995469 2.172689 2.271864 2.462375 1.929303 2.856833 2.547744 2.651528 2.413183 2.188828 2.403868 2.213307 2.579860 2.799111 2.275304 2.667375 2.264603 2.271066 2.489490 2.374972 2.456535 2.133961 2.696787 2.368753 2.381383 2.588602 2.536285 2.598599 2.646893 2.526381 2.694141 2.662732 2.825956 2.901475 2.913610 2.822309 2.712165 2.848564 2.880465 2.581406 2.797673 2.879836 2.755813 2.858135 2.931966 2.890977 2.857041 2.858407 2.724653 2.775601 2.765878 2.726655 2.891831 2.685274 2.606665 2.839454 2.862101 2.816495 2.655956 2.803268 2.686637 2.646086 2.635428 2.537753 2.623363 2.903134 2.758587 2.905175 2.782818 2.827428 2.844947 2.655621 2.861612 3.046777 2.927695 2.766435 3.137933 2.756753 2.880335 2.908640 2.867117 3.029323 3.507069 2.939004 2.921071 3.417447 3.616477 3.057004 4.148474 5.126931 5.452160 5.455079 57.410150 57.406443 57.409823 57.405369 57.406953 57.409048 57.391464 57.404468 57.408231 57.402580 57.410127 57.407743 57.393993 57.387217 57.383269 57.402919 57.402299 57.398871 57.402988 57.401050 57.401660 57.399136 57.392242 57.387273 57.385195 80.070730 80.070368 105.846037 105.841474 105.838738 1.294110822931D+03 PT14396.600S 2017-06-19T07:53:46.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13234 0.85924 0.94429 0.92465 1.21762 1.09103 1.13379 0.39461 0.22734 0.29302 1.13218 0.85945 0.93842 0.89487 1.03228 1.19140 1.26567 0.16746 0.32611 0.43314 1.13246 0.85920 0.97462 0.83785 1.04553 1.16428 1.19244 0.35057 0.34628 0.29679 1.15904 0.83119 0.80514 0.71328 0.93967 0.96881 1.20668 0.04392 0.07676 0.41179 1.15903 0.83131 0.80874 0.72669 0.96114 0.95875 1.21790 0.15946 0.12528 0.48540 1.17433 0.81348 0.73355 0.66414 0.92594 0.90651 0.74097 0.15606 -0.01359 0.04536 1.17418 0.81387 0.73824 0.36460 0.88007 0.90472 0.87538 -0.14072 -0.20532 0.18779 1.17425 0.81382 0.74441 0.36741 0.91944 0.88167 0.83598 -0.16671 -0.20214 0.19231 1.17430 0.81362 0.75656 0.39084 0.79548 0.89095 0.94686 0.11495 -0.14795 -0.11964 1.17433 0.81366 0.76752 0.33550 0.90885 0.83766 0.83041 -0.04371 0.13380 0.18236 1.17422 0.81376 0.75302 0.42835 0.83123 0.92545 0.91750 0.17973 -0.06348 0.01688 1.17427 0.81379 0.76492 0.31850 0.76274 0.96402 0.87012 0.06711 0.02652 0.19279 1.17434 0.81389 0.74919 0.58450 0.92994 0.92026 0.77786 0.07091 0.18038 0.21504 1.17446 0.81380 0.80156 0.17952 0.76919 0.80906 0.93999 0.14777 0.14914 0.12672 1.17423 0.81394 0.74056 0.58594 0.91472 0.92469 0.82457 0.21048 0.16852 0.23733 1.17432 0.81395 0.75204 0.54242 0.79629 0.91525 0.93278 0.21048 0.16526 0.10302 1.17416 0.81397 0.73636 0.56167 0.90823 0.92611 0.85936 0.14880 0.17879 0.26900 1.17436 0.81396 0.76917 0.27678 0.84459 0.93910 0.81563 -0.12262 -0.21182 0.13106 1.17422 0.81403 0.74170 0.53558 0.93155 0.90865 0.83575 0.11334 0.11867 0.26100 1.17430 0.81402 0.74777 0.54798 0.92885 0.92031 0.79729 0.05219 0.15825 0.23930 1.17434 0.81396 0.75393 0.54914 0.78138 0.91711 0.93730 0.20569 0.16510 0.08829 1.17435 0.81397 0.76549 0.28691 0.83337 0.94875 0.81470 -0.08312 -0.22587 0.13294 1.17440 0.81408 0.75893 0.51522 0.77412 0.89002 0.94995 0.18874 0.00155 0.15347 1.17427 0.81405 0.74600 0.55479 0.92545 0.92742 0.80601 0.10553 0.12490 0.22870 1.17438 0.81412 0.75588 0.52458 0.78767 0.91014 0.92456 0.21415 0.13051 -0.00814 1.17424 0.81427 0.73417 0.61869 0.88022 0.88557 0.90095 0.15174 0.16476 0.09454 1.17424 0.81427 0.73410 0.62081 0.93769 0.83525 0.89447 0.19731 0.12971 0.08617 1.17421 0.81433 0.72815 0.66416 0.92978 0.92607 0.87434 0.23519 0.21510 0.11139 1.17421 0.81433 0.72815 0.66389 0.93217 0.92613 0.87161 0.24312 0.21369 0.10666 1.17420 0.81443 0.73457 0.68375 0.91782 0.85463 0.94262 0.19209 0.12767 0.20741 0.51969 0.23871 0.51827 0.24386 0.51841 0.22595 0.51684 0.21789 0.52090 0.24061 0.51623 0.22715 0.51652 0.20853 0.51918 0.24444 0.51908 0.23771 0.51942 0.24233 0.52017 0.25421 0.52047 0.25032 0.52023 0.25288 0.52015 0.24654 0.50215 0.20683 0.51419 0.23929 0.51420 0.26665 0.51428 0.27212 0.51455 0.23943 0.51421 0.26711 0.51427 0.27138 0.51874 0.25767 0.51564 0.26186 0.51656 0.25350 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.217931 -0.240976 -0.200008 -0.156269 -0.433712 -0.146748 0.407187 0.439570 0.384024 0.059624 0.023352 0.045214 -0.416316 0.088786 -0.594982 -0.405814 -0.576454 0.569791 -0.434501 -0.380271 -0.386234 0.538507 -0.220474 -0.407132 -0.227849 -0.419145 -0.424031 -0.672733 -0.673977 -0.649181 0.241604 0.237868 0.255639 0.265278 0.238488 0.256620 0.274955 0.236382 0.243209 0.238255 0.225613 0.229208 0.226896 0.233304 0.291020 0.246519 0.219142 0.213602 0.246012 0.218682 0.214353 0.223588 0.222502 0.229944 0.00000 -10.01046 -9.98191 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13257 0.85903 0.96283 0.92726 1.20650 1.08896 1.06469 0.41239 0.27455 0.29423 1.13228 0.85937 0.94287 0.91265 1.01203 1.15109 1.28499 0.19854 0.31865 0.46226 1.13254 0.85914 0.97829 0.85186 1.05706 1.19619 1.11847 0.37501 0.39747 0.25989 1.15909 0.83117 0.80712 0.72545 0.93889 0.93779 1.21647 0.04292 0.07073 0.43607 1.15902 0.83133 0.80711 0.72783 0.93932 0.95901 1.23456 0.12677 0.14541 0.50037 1.17446 0.81344 0.72978 0.72174 0.92386 0.90606 0.69122 0.09096 -0.01547 0.05128 1.17419 0.81394 0.73753 0.38971 0.88237 0.90208 0.86573 -0.13303 -0.23207 0.24309 1.17428 0.81387 0.74514 0.38686 0.91730 0.88392 0.82158 -0.18178 -0.20958 0.22407 1.17435 0.81369 0.75049 0.46248 0.78952 0.87601 0.93425 0.16220 -0.10181 -0.14931 1.17441 0.81367 0.76838 0.37274 0.90272 0.81970 0.81814 -0.06571 0.06622 0.19183 1.17431 0.81381 0.74970 0.47843 0.81856 0.90975 0.89913 0.17286 -0.07700 -0.02106 1.17434 0.81383 0.76307 0.35359 0.74267 0.96088 0.85804 0.05939 -0.00624 0.20039 1.17437 0.81390 0.75023 0.59026 0.92740 0.93903 0.74949 0.04947 0.16178 0.23211 1.17459 0.81384 0.80002 0.24348 0.75082 0.79459 0.91346 0.15863 0.15400 0.10089 1.17426 0.81397 0.73911 0.60427 0.91360 0.91980 0.81423 0.21078 0.13788 0.25528 1.17436 0.81397 0.75190 0.55511 0.78980 0.90116 0.92872 0.20113 0.13451 0.14335 1.17420 0.81401 0.73528 0.57552 0.89691 0.92828 0.84559 0.15979 0.15710 0.28844 1.17441 0.81403 0.76602 0.33194 0.83857 0.94491 0.78212 -0.11046 -0.23777 0.19056 1.17428 0.81406 0.74106 0.55171 0.92454 0.90195 0.81925 0.11649 0.10401 0.28763 1.17433 0.81404 0.74729 0.56155 0.92484 0.92896 0.77814 0.04997 0.14800 0.24833 1.17439 0.81399 0.75283 0.57614 0.77477 0.89833 0.93548 0.20663 0.14946 0.10088 1.17439 0.81402 0.76400 0.31521 0.83349 0.94511 0.79443 -0.06989 -0.25062 0.18903 1.17444 0.81413 0.75800 0.53244 0.77178 0.88144 0.94145 0.19383 0.01634 0.13590 1.17431 0.81410 0.74442 0.56743 0.91698 0.91419 0.80228 0.07322 0.11368 0.27567 1.17442 0.81415 0.75521 0.54106 0.78580 0.90500 0.91095 0.22231 0.14175 -0.02436 1.17432 0.81428 0.73343 0.63543 0.87404 0.85317 0.90511 0.14925 0.12835 0.12610 1.17432 0.81428 0.73341 0.63769 0.92590 0.80059 0.90670 0.18780 0.09044 0.12431 1.17425 0.81437 0.72638 0.68147 0.92222 0.90967 0.87415 0.22665 0.19924 0.13460 1.17425 0.81437 0.72636 0.68174 0.92817 0.90508 0.87255 0.23952 0.18927 0.13434 1.17424 0.81444 0.73195 0.69407 0.88678 0.85044 0.95001 0.18058 0.13609 0.21668 0.51593 0.24531 0.51464 0.25167 0.51323 0.22811 0.51343 0.22583 0.51795 0.25265 0.51239 0.23599 0.51120 0.21987 0.51510 0.25333 0.51653 0.24109 0.51492 0.25163 0.51650 0.26164 0.51632 0.25925 0.51654 0.26105 0.51564 0.25315 0.49859 0.20292 0.51026 0.24579 0.51005 0.27239 0.50897 0.27722 0.51073 0.24509 0.51020 0.27433 0.50894 0.27575 0.51116 0.26174 0.51243 0.26529 0.51057 0.26089 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.223009 -0.274737 -0.225938 -0.165695 -0.430733 -0.087335 0.356473 0.424337 0.288128 0.137897 0.081500 0.080035 -0.388040 0.095671 -0.583173 -0.394018 -0.575131 0.505663 -0.434972 -0.375449 -0.382888 0.490842 -0.219746 -0.396292 -0.226296 -0.393492 -0.395449 -0.663005 -0.665659 -0.635287 0.238757 0.233694 0.258660 0.260736 0.229394 0.251615 0.268929 0.231570 0.242386 0.233448 0.221858 0.224431 0.222419 0.231203 0.298490 0.243952 0.217560 0.213810 0.244182 0.215472 0.215312 0.227101 0.222275 0.228542 0.00000 4.54387957e-01 -3.65562133e-01 -2.36146035e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1549 -0.9292 -6.0022 6.1826 -116.9094 -159.7468 -194.9471 4.3806 9.2117 -11.4394 40.2917 -2.5457 -37.7460 4.3806 9.2117 -11.4394 -30.9807 31.9304 -119.0098 -53.7068 -53.1412 -30.3756 7.8762 -4.0213 -50.9973 22.0584 -10274.7824 -4706.7426 -1478.5531 263.0936 14.6019 -27.3726 -220.2747 138.8403 -320.6554 -2571.5843 -2454.8820 -1154.9365 -81.4135 98.9669 15.9077 0 -1300.5548591 9.24E-9 3.168E-5 29.9559055,-1.8926999,-28.0632056,3.2568397,6.8486647,-8.5049418 C01 [X(C25H24N2O3)] 0.454388 -0.3655621 -2.3614603 @ 0.000031868 -0.000025827 0.000117713 -0.000023142 0.000045901 -0.000057987 0.000030497 -0.000023182 -0.000046459 0.000083029 -0.000002993 -0.000004063 -0.000050017 -0.000020565 0.000040684 -0.000045544 0.000035161 -0.000144134 0.000013420 -0.000081407 -0.000028478 0.000066489 -0.000016643 -0.000005795 0.000019649 -0.000038483 0.000052941 -0.000066653 -0.000000381 0.000038227 0.000012846 -0.000003962 -0.000042120 0.000048074 0.000013682 0.000033290 0.000008981 0.000038227 0.000005921 -0.000084617 0.000048771 0.000094730 -0.000055042 -0.000023562 0.000011818 -0.000009469 0.000014088 -0.000010648 0.000105279 0.000019132 0.000011549 -0.000097112 -0.000018635 -0.000034744 0.000000908 0.000000101 0.000007028 -0.000008549 -0.000029214 0.000002867 0.000002689 0.000015198 0.000009060 0.000061513 0.000059712 -0.000011658 0.000008304 -0.000014898 -0.000000958 -0.000008984 -0.000012875 -0.000009389 -0.000007066 0.000013202 0.000016330 -0.000031034 -0.000034358 0.000041055 -0.000030757 0.000023949 -0.000046083 0.000002070 -0.000014479 -0.000038389 0.000001862 0.000016270 0.000032176 0.000007321 0.000001165 -0.000025627 -0.000004603 -0.000000741 0.000001387 0.000005143 0.000007194 -0.000005227 0.000003830 -0.000001479 0.000001742 0.000004327 -0.000009471 0.000004355 -0.000024616 0.000004132 0.000015472 0.000000242 0.000002423 -0.000008757 -0.000002854 0.000003348 0.000009061 -0.000001883 0.000007928 0.000002449 0.000005805 -0.000001840 -0.000007448 -0.000002451 0.000003941 0.000003964 0.000013864 0.000003501 -0.000020808 0.000019630 -0.000001212 -0.000010073 0.000009755 0.000002874 0.000015900 -0.000013936 -0.000008002 0.000010012 0.000009345 0.000011706 -0.000019441 -0.000010887 0.000001920 0.000005637 0.000010157 -0.000001704 0.000012329 0.000006695 0.000003441 0.000011050 -0.000009554 -0.000000527 -0.000008626 0.000006745 0.000003856 -0.000009169 -0.000002501 -0.000007520 -0.000017872 -0.000004948 0.000000148 -0.000000319 -0.000006868 0.000000873 -0.000002679 0.000002749 -0.000007886 0.000008204 376.27909999999974 AuxInfo=1/0/N:28,29,30,26,27,25,23,21,16,24,19,13,20,15,17,22,18,11,9,7,8,12,10,14,6,5,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:54OOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s2s7;s9;s2s8;s7;s1s3s11;s8;s9;s10;s4s17;s13s18;s12;s11;s5s15;s16;s20s22;s21s23;s4;s4;s26;s27;s5;s13;s15;s16;s17;s19;s20;s21;s23;s24;s25;s26;s26;s27;s27;s5;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000091190 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C25H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.27909999999974 0 1 AuxInfo=1/0/N:28,29,30,26,27,25,23,21,16,24,19,13,20,15,17,22,18,11,9,7,8,12,10,14,6,5,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:54OOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s2s7;s9;s2s8;s7;s1s3s11;s8;s9;s10;s4s17;s13s18;s12;s11;s5s15;s16;s20s22;s21s23;s4;s4;s26;s27;s5;s13;s15;s16;s17;s19;s20;s21;s23;s24;s25;s26;s26;s27;s27;s5;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21132.inp" -scrdir="/scratch/" chk=000091190-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 000091190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000160 0.000048 0.080182 0.023418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.064248e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2804.8961359121 348 816 348 106 106 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C25H24N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.27909999999974 AuxInfo=1/0/N:28,29,30,26,27,25,23,21,16,24,19,13,20,15,17,22,18,11,9,7,8,12,10,14,6,5,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:54OOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s2s7;s9;s2s8;s7;s1s3s11;s8;s9;s10;s4s17;s13s18;s12;s11;s5s15;s16;s20s22;s21s23;s4;s4;s26;s27;s5;s13;s15;s16;s17;s19;s20;s21;s23;s24;s25;s26;s26;s27;s27;s5;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2198750 0.0997935 0.0778349 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= 26106 NPrTT= 134088 LenC2= 21050 LenP2D= 63849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.82D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 328 328 330 331 331 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1300.07476798653 -1300.22907713293 -0.154309146405 -1300.24556748198 -0.016490349049 -1299.53774584579 0.707821636191 -1300.50056497648 -0.962819130688 -1300.54266131985 -0.042096343366 -1300.55431391550 -0.011652595654 -1300.55463670065 -0.000322785149 -1300.55479841611 -0.000161715457 -1300.55481521937 -0.000016803266 -1300.55475672659 0.000058492779 -1300.55477421734 -0.000017490742 -1300.55476657819 0.000007639150 -1300.55477485657 -0.000008278383 -1300.55477530914 -0.000000452573 -1300.55477531309 -0.000000003946 -1300.55477531375 -0.000000000666 -1300.55477531381 -0.000000000053 -1300.55477531394 -0.000000000132 -1300.55477531 19 1.294111299665e+03 -8.638678710184e+03 3.239116499293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386722 IEndB= 386722 NGot= 939524096 MDV= 939275467 LenX= 939275467 LenY= 939153922 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523204 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= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 9.07D+02 1.37D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 2.02D+02 2.51D+00. 162 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 7.42D-01 7.06D-02. 162 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 4.44D-04 1.40D-03. 114 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 9.83D-08 3.43D-05. 22 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 9.78D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 5.03D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 787 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 433.716 -5.808 326.999 -0.300 1.227 207.624 709.099 -48.264 629.930 -14.365 16.535 407.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12628S 2017-06-19T08:46:50.000+02:00 -18.80389 -18.78064 -18.74195 -14.02020 -14.01179 -10.01045 -9.98190 -9.96398 -9.95615 -9.94983 -9.94574 -9.93857 -9.93758 -9.93120 -9.92968 -9.92461 -9.92459 -9.92315 -9.92208 -9.92161 -9.91855 -9.90562 -9.90376 -9.90354 -9.90236 -9.90022 -9.89523 -9.89365 -9.89235 -9.89189 -0.98932 -0.97807 -0.91376 -0.86901 -0.85363 -0.79866 -0.77612 -0.77361 -0.72903 -0.70535 -0.70276 -0.69324 -0.69023 -0.68558 -0.66572 -0.65381 -0.62234 -0.61632 -0.58544 -0.58175 -0.57885 -0.56756 -0.55692 -0.53947 -0.53226 -0.51344 -0.50323 -0.49444 -0.47579 -0.46357 -0.45287 -0.44893 -0.44209 -0.43651 -0.42466 -0.42354 -0.41104 -0.40102 -0.39988 -0.39437 -0.39406 -0.38981 -0.38753 -0.38356 -0.37948 -0.37430 -0.37243 -0.36680 -0.36160 -0.35923 -0.35562 -0.35116 -0.34232 -0.33637 -0.33557 -0.33151 -0.33023 -0.32606 -0.31863 -0.31640 -0.31584 -0.31034 -0.30706 -0.30264 -0.29530 -0.27946 -0.26148 -0.24777 -0.24172 -0.24011 -0.23627 -0.22079 -0.20980 -0.20337 -0.16450 -0.15732 -0.07947 -0.05488 -0.05205 -0.02765 -0.02174 -0.00727 0.01125 0.05336 0.05623 0.06734 0.07778 0.08232 0.08836 0.08992 0.09626 0.09785 0.10015 0.10496 0.10778 0.11347 0.11699 0.12055 0.12288 0.12522 0.12681 0.13256 0.13665 0.13929 0.14207 0.14683 0.15249 0.15452 0.15630 0.15935 0.16583 0.17201 0.17429 0.17540 0.18091 0.18822 0.19320 0.19582 0.19811 0.20161 0.20340 0.21197 0.21367 0.21562 0.22171 0.22832 0.23460 0.23558 0.23801 0.24126 0.25059 0.25201 0.26185 0.26273 0.26663 0.26853 0.27064 0.27315 0.27814 0.28181 0.28362 0.29009 0.29228 0.29607 0.29955 0.30637 0.31350 0.31694 0.31793 0.32261 0.32390 0.33326 0.34054 0.34229 0.34534 0.35050 0.35225 0.35658 0.36444 0.36630 0.37086 0.37392 0.37880 0.38012 0.38824 0.39044 0.39417 0.39917 0.40360 0.40681 0.41052 0.41213 0.42013 0.42349 0.43119 0.43506 0.43620 0.44394 0.44773 0.45272 0.45744 0.46088 0.46600 0.47157 0.47335 0.48375 0.49331 0.50052 0.50528 0.50697 0.51370 0.52938 0.53410 0.54140 0.55037 0.55441 0.55820 0.56388 0.57306 0.58837 0.59976 0.60907 0.61267 0.61377 0.62083 0.62552 0.63293 0.64196 0.65246 0.65558 0.66114 0.68151 0.69558 0.70528 0.71691 0.73188 0.73662 0.74404 0.75577 0.78287 0.80107 0.80982 0.81788 0.83135 0.84073 0.85251 0.85560 0.86817 0.87502 0.87998 0.88575 0.89359 0.90782 0.91062 0.92328 0.93062 0.93866 0.94622 0.95911 0.96784 0.98160 0.98524 0.99041 1.00293 1.00821 1.01690 1.02266 1.03286 1.03532 1.04757 1.04952 1.05923 1.07520 1.07934 1.08926 1.09594 1.10039 1.10968 1.11471 1.11848 1.12914 1.13932 1.14701 1.15406 1.16111 1.17723 1.18562 1.19497 1.21413 1.21869 1.23670 1.24966 1.26701 1.28197 1.32511 1.33161 1.38055 1.42307 1.44421 1.46238 1.46837 1.50019 1.51704 1.53575 1.58263 1.69976 1.81721 1.82609 22.26612 22.39033 22.41661 22.49318 22.51209 22.52868 22.54057 22.55279 22.55920 22.57556 22.58810 22.59688 22.60640 22.61710 22.64073 22.65722 22.67561 22.69427 22.70650 22.73428 22.76909 22.78090 22.79160 22.80518 22.82283 31.53455 31.56670 41.55113 41.57155 41.59347 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.223079 -0.274776 -0.225937 -0.165714 -0.430742 -0.086874 0.356273 0.424025 0.288015 0.137923 0.081520 0.080264 -0.387950 0.095657 -0.583083 -0.394134 -0.575079 0.505666 -0.434950 -0.375447 -0.382897 0.490855 -0.219733 -0.396304 -0.226302 -0.393335 -0.395521 -0.663094 -0.665607 -0.635225 0.238691 0.233693 0.258671 0.260673 0.229397 0.251613 0.268935 0.231561 0.242381 0.233451 0.221819 0.224402 0.222447 0.231204 0.298484 0.243969 0.217572 0.213830 0.244160 0.215447 0.215307 0.227086 0.222263 0.228530 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 26 27 28 29 30 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.223079 -0.274776 -0.225937 -0.165714 -0.132258 -0.086874 0.356273 0.424025 0.288015 0.137923 0.081520 0.080264 -0.149258 0.095657 -0.349390 -0.135463 -0.314405 0.505666 -0.205553 -0.123834 -0.113962 0.490855 0.011828 -0.153924 0.007149 0.052885 0.058131 0.012277 0.009307 0.042654 0.00000 4.67307613e-01 -5.68451822e-01 -2.31863625e+00 4.33716191e+02 -5.80810796e+00 3.26999296e+02 -2.99810126e-01 1.22657914e+00 2.07623688e+02 -7.2989 -4.8304 -3.4972 -0.0007 -0.0003 0.0003 16.7520 29.4360 40.4394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6971 29.4145 40.4376 45.1877 50.4731 68.5646 76.6566 83.6048 96.6948 111.2931 123.0597 132.2409 148.8778 178.2042 184.6726 196.5014 211.3413 217.9722 223.6613 237.6493 241.1297 252.1034 268.9303 288.5492 317.0413 323.6644 329.5330 361.5661 375.7811 406.1043 407.4250 418.0136 433.6053 454.8582 461.5959 484.4390 490.4662 500.3506 536.4376 553.1300 563.5095 570.1567 571.5988 622.7957 628.2894 656.7743 662.4128 667.4481 688.9965 699.7366 713.5045 716.9472 734.2540 758.0273 766.9585 774.1417 782.3343 785.9655 786.2472 804.5384 811.4345 833.5675 837.5474 856.9981 870.2589 892.5124 920.9135 929.6399 937.5345 948.5891 956.0920 962.5649 972.4373 1000.2560 1004.9851 1019.7420 1034.8510 1071.2927 1073.3242 1077.1780 1084.5522 1094.8708 1110.2287 1115.3868 1124.4246 1156.0794 1164.7994 1168.7427 1171.3478 1192.6843 1201.7714 1206.2198 1222.0166 1234.0281 1253.4538 1270.1828 1274.1127 1284.3920 1289.9394 1297.7967 1338.1574 1339.8103 1350.0052 1365.4704 1377.3460 1384.4392 1387.5457 1398.9356 1404.7705 1419.4569 1445.1792 1448.0681 1451.5438 1461.3385 1465.8403 1466.0867 1467.1909 1477.2454 1483.2215 1490.7438 1492.1036 1498.6248 1502.4257 1513.2052 1525.1795 1554.1778 1593.7466 1604.2746 1616.8019 1636.8876 1645.3302 1671.2568 2937.5535 2983.2185 2983.4000 2988.8864 2994.9329 2999.2987 3037.8043 3043.4804 3078.8766 3079.1139 3092.1079 3092.4883 3093.8666 3120.3612 3131.7219 3133.0925 3144.7630 3151.4991 3156.0035 3168.6090 3172.2346 3172.4241 3181.2572 3594.8107 3.9460 4.6368 5.5727 4.3933 4.1925 3.5439 3.6746 2.9964 4.0599 3.3725 3.7426 4.6623 3.2020 1.3554 2.5657 3.3948 1.4085 1.7773 1.9511 3.7483 4.2869 4.2965 4.7660 4.9792 2.9642 1.8859 1.9544 4.3996 5.1905 3.8241 4.1947 3.3979 3.7958 3.3426 3.3767 8.1768 4.0388 3.2226 3.1060 8.3988 4.8446 4.2987 4.0397 4.8134 6.9978 4.6858 5.2096 5.0126 7.2798 4.6140 4.2112 3.5805 5.1358 3.1491 3.7068 4.5212 1.2295 1.6721 1.1969 1.7608 1.5586 3.4951 1.9383 2.9899 1.7827 1.4373 2.2613 5.3647 1.3385 1.3765 2.8268 2.2690 1.9700 1.3299 3.7727 2.7217 3.1443 2.1709 2.1606 1.8183 2.4960 1.6721 1.8948 2.2304 1.2778 1.7444 1.6497 1.6589 1.3181 2.1544 2.3832 2.4764 2.1896 2.0483 2.1258 1.7995 1.5101 1.2617 1.9371 1.5108 2.3398 1.3267 1.3387 3.8903 2.9586 1.2135 1.3432 7.6602 2.7153 4.1337 1.4584 2.4616 2.5425 2.5818 1.0596 1.0434 1.0515 1.0818 1.0513 1.9720 1.0937 1.4692 1.2655 1.7877 2.6114 7.5443 6.6580 7.5859 7.3496 6.8110 7.0796 12.8779 1.0386 1.0356 1.0358 1.0603 1.0608 1.1002 1.1026 1.1021 1.0998 1.0995 1.0952 1.1009 1.1007 1.0907 1.0859 1.0888 1.0899 1.0873 1.0955 1.1003 1.0932 1.0964 1.0906 1.0774 0.0006 0.0024 0.0054 0.0053 0.0063 0.0098 0.0127 0.0123 0.0224 0.0246 0.0334 0.0480 0.0418 0.0254 0.0516 0.0772 0.0371 0.0498 0.0575 0.1247 0.1469 0.1609 0.2031 0.2443 0.1755 0.1164 0.1250 0.3389 0.4318 0.3716 0.4102 0.3498 0.4205 0.4075 0.4239 1.1306 0.5724 0.4753 0.5266 1.5140 0.9064 0.8233 0.7776 1.1000 1.6275 1.1909 1.3468 1.3157 2.0361 1.3311 1.2631 1.0843 1.6314 1.0661 1.2847 1.5964 0.4434 0.6086 0.4359 0.6715 0.6046 1.4308 0.8011 1.2938 0.7955 0.6746 1.1299 2.7317 0.6932 0.7298 1.5224 1.2386 1.0976 0.7840 2.2450 1.6675 1.9840 1.4680 1.4665 1.2430 1.7298 1.1809 1.3761 1.6349 0.9519 1.3736 1.3188 1.3351 1.0656 1.8057 2.0279 2.1229 1.9265 1.8378 1.9678 1.7105 1.4443 1.2263 1.8991 1.4992 2.4685 1.4032 1.4374 4.2737 3.3069 1.3704 1.5236 8.8326 3.1570 4.9072 1.7946 3.0412 3.1563 3.2485 1.3415 1.3213 1.3336 1.3909 1.3627 2.5821 1.4347 1.9440 1.6831 2.4119 3.5790 10.7367 9.9639 11.5031 11.3195 10.7523 11.2918 21.1924 5.2806 5.4303 5.4317 5.5808 5.6063 5.8312 5.9951 6.0149 6.1426 6.1416 6.1695 6.2030 6.2074 6.2572 6.2748 6.2971 6.3507 6.3623 6.4289 6.5090 6.4815 6.5015 6.5029 8.2034 0.6066 2.7998 1.0140 0.6295 1.6794 0.7730 0.1592 0.0122 2.4663 2.2762 1.1077 0.7575 1.1444 2.1342 0.3753 0.5043 2.0808 1.6379 0.2606 0.8631 1.9567 1.8055 2.5014 7.2381 3.2119 46.3158 51.7532 5.7576 7.8498 2.4964 5.7177 0.8968 5.8925 11.3812 3.1290 44.8347 1.2998 0.4535 6.3456 9.2264 0.8498 13.4707 7.9603 4.9761 16.7573 0.7185 1.8748 26.0375 11.4145 75.7964 6.5795 7.2569 22.5609 17.4075 118.5504 6.0731 9.5485 23.4834 20.8972 21.3178 43.0160 4.8959 51.1514 24.3843 17.1007 0.1666 4.2779 1.3602 0.8926 3.7748 5.1786 3.2478 0.3077 0.1294 106.2646 30.2525 84.1496 33.8139 10.5362 15.3765 51.1745 17.0669 13.8373 187.6919 1.4793 9.1382 2.5603 16.6433 11.1105 13.5388 39.3697 17.5096 304.9946 103.0738 47.9249 69.7792 4.9140 3.1340 49.6039 47.1411 34.6960 36.5036 104.5635 16.7765 71.6165 3.9422 52.7870 7.6744 38.2743 30.4526 89.5979 19.5429 15.4889 6.9602 9.6022 12.3030 15.8874 4.2605 0.3904 36.7526 34.6423 141.2023 7.4173 450.8779 113.1715 45.0531 56.9385 7.7328 13.6924 113.9844 555.5828 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