Gaussian 09 GINC-KIMIK2131 CBGUSER 000068059 EM64L-G09RevD.01 1-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 396.31179999999966 0 1 AuxInfo=1/0/N:29,30,31,32,25,26,27,28,23,24,19,20,15,16,17,18,13,14,11,12,7,8,5,6,9,10,21,22,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2,31.1,32.1/rA:44O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3s6;s4s5;s7;s8;s9;s10;s15;s16;s11;s12;s1s13s17;s2s14s18;s13s20;s14s19;s15;s16;s17;s18;s25;s26;s27s29;s28s30;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15580.inp" -scrdir="/scratch/" chk=000068059.chk nprocshared=8 mem=31GB #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 000068059 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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 21 22 9 11 10 12 6 7 12 8 11 9 13 10 14 15 16 19 20 21 23 22 24 17 25 18 26 21 27 22 28 24 33 23 34 35 36 29 37 30 38 31 39 32 40 31 41 32 42 43 44 1.2241 1.224 1.3592 1.3469 1.3591 1.3471 1.4014 1.4053 1.4062 1.4053 1.4063 1.3974 1.3993 1.3974 1.3993 1.4719 1.4719 1.3921 1.3922 1.4812 1.394 1.4812 1.394 1.4099 1.4057 1.41 1.4057 1.4871 1.401 1.4871 1.4009 1.399 1.0886 1.399 1.0886 1.0863 1.0863 1.3977 1.0878 1.3975 1.0879 1.3924 1.0866 1.3924 1.0866 1.3915 1.0863 1.3916 1.0863 1.0859 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 7 5 5 8 5 5 9 6 6 10 3 3 7 4 4 8 3 3 6 4 4 5 7 7 21 8 8 22 9 9 17 10 10 18 15 15 21 16 16 22 11 11 24 12 12 23 1 1 13 2 2 14 13 13 20 14 14 19 15 15 29 16 16 30 17 17 31 18 18 32 25 25 31 26 26 32 27 27 29 28 28 30 3 4 5 5 5 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 11 12 7 12 12 8 11 11 9 13 13 10 14 14 7 15 15 8 16 16 6 19 19 5 20 20 21 23 23 22 24 24 17 25 25 18 26 26 21 27 27 22 28 28 24 33 33 23 34 34 13 17 17 14 18 18 20 35 35 19 36 36 29 37 37 30 38 38 31 39 39 32 40 40 31 41 41 32 42 42 29 43 43 30 44 44 119.4203 119.4127 119.3668 119.0131 121.6201 119.3627 119.0096 121.6277 118.0954 119.0887 122.8159 118.0995 119.0846 122.8159 122.5434 117.4648 119.9917 122.5471 117.4651 119.9878 121.5644 120.7671 117.6685 121.5649 120.7573 117.6777 119.096 120.1314 120.7727 119.096 120.1314 120.7727 119.9091 122.4225 117.6684 119.9164 122.4186 117.665 119.6396 121.2318 119.1285 119.6311 121.2269 119.142 121.7698 119.6871 118.543 121.7642 119.6882 118.5477 120.5016 120.9508 118.5476 120.5041 120.9431 118.5528 119.718 121.3849 118.8972 119.718 121.3849 118.8972 121.1295 120.9843 117.8863 121.1339 120.9823 117.8838 119.832 121.3541 118.8139 119.8404 121.3502 118.8095 120.2125 119.8434 119.9442 120.2172 119.8453 119.9375 119.9258 120.0395 120.0347 119.9167 120.0448 120.0386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 12 12 10 10 7 7 12 12 6 6 12 12 6 6 7 7 5 5 11 11 5 5 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 3 3 7 7 4 4 8 8 3 3 6 6 4 4 5 5 7 7 23 23 7 7 21 21 8 8 24 24 8 8 22 22 9 9 25 25 9 9 17 17 10 10 26 26 10 10 18 18 15 15 27 27 15 15 21 21 16 16 28 28 16 16 22 22 11 11 33 33 12 12 34 34 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 25 25 41 41 26 26 42 42 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 9 9 11 11 10 10 12 12 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 17 17 17 17 25 25 25 25 18 18 18 18 26 26 26 26 21 21 21 21 27 27 27 27 22 22 22 22 28 28 28 28 24 24 24 24 23 23 23 23 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32 7 15 6 19 8 16 5 20 8 11 8 11 9 13 9 13 4 20 4 20 10 14 10 14 3 19 3 19 3 15 3 15 21 23 21 23 4 16 4 16 22 24 22 24 17 25 17 25 18 26 18 26 24 33 24 33 23 34 23 34 1 17 1 17 20 35 20 35 2 18 2 18 19 36 19 36 21 27 21 27 29 37 29 37 22 28 22 28 30 38 30 38 1 13 1 13 31 39 31 39 2 14 2 14 32 40 32 40 14 36 14 36 13 35 13 35 31 41 31 41 32 42 32 42 29 43 29 43 30 44 30 44 27 43 27 43 28 44 28 44 -0.0049 179.9781 0.0 180.0 -0.005 179.9881 -0.0054 -179.9948 179.9953 0.0139 -0.0139 -179.9953 -0.0183 179.9906 179.9912 0.0001 0.0149 -179.9954 -179.9946 -0.0049 0.0042 -179.9905 179.9851 -0.0097 -0.0047 179.9953 -179.9856 0.0144 0.014 -179.9685 -179.9952 0.0223 179.9951 0.0048 0.0044 -179.9859 0.0056 -179.9874 -180.0 0.0071 -179.986 -0.0002 0.0196 -179.9946 179.9989 -0.0451 -0.0177 179.9383 179.9846 -0.0116 -0.0221 179.9818 179.9904 -0.0061 -0.0096 179.9939 179.9948 -0.0088 0.005 -179.9985 -179.9843 -0.0347 0.0059 179.9555 -0.0048 179.9955 -179.9949 0.0054 179.9301 -0.031 -0.0556 179.9832 0.0048 -179.9955 179.9904 -0.0099 -0.013 179.9651 -179.971 0.007 -179.9638 0.0352 -0.0069 179.9921 0.0096 -179.9972 -179.994 -0.0009 -179.9933 -0.0047 0.0105 179.9991 179.9881 0.0387 0.0096 -179.9398 -0.0038 179.9999 179.9744 -0.022 -179.9446 0.0164 0.0622 -179.9769 -0.0043 -179.9967 179.9888 -0.0036 0.0003 -179.9994 179.9967 -0.003 -0.0003 179.9994 -179.9967 0.003 0.0035 179.9983 -179.9955 -0.0007 -0.015 179.996 179.9961 0.0071 0.0001 -179.9959 179.9966 0.0006 0.0 -179.9933 179.9926 -0.0007 0.0 179.996 -179.9948 0.0013 0.0095 -179.9972 179.9985 -0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 23436 NPrTT= 123964 LenC2= 18838 LenP2D= 59231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.08D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00976 0.01106 0.01227 0.01546 0.01551 0.01687 0.01693 0.01743 0.01747 0.01778 0.01812 0.01872 0.01876 0.01989 0.02019 0.02040 0.02050 0.02066 0.02067 0.02090 0.02091 0.02114 0.02124 0.02127 0.02131 0.02132 0.02136 0.02137 0.02147 0.02150 0.02155 0.02158 0.02158 0.02159 0.02171 0.02172 0.02195 0.02195 0.02209 0.02252 0.04546 0.12400 0.15649 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16027 0.21727 0.22000 0.22101 0.22335 0.22542 0.22588 0.22737 0.24224 0.24489 0.24524 0.24677 0.24741 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25042 0.25249 0.29080 0.32397 0.32493 0.33510 0.33905 0.34977 0.35010 0.35048 0.35065 0.35113 0.35137 0.35206 0.35210 0.35223 0.35241 0.35241 0.35253 0.35288 0.35372 0.35880 0.36838 0.39343 0.39972 0.40702 0.41065 0.41522 0.41594 0.41612 0.43295 0.43476 0.44521 0.44555 0.44695 0.45147 0.45342 0.45756 0.45808 0.45933 0.45961 0.46032 0.46253 0.46489 0.46617 0.46804 0.48998 0.50685 0.51796 0.53564 0.54267 0.85961 0.93595 RFO step: Lambda=-4.23867514D-07. 1 2 0.00022769 0.00000007 0.00000023 0.00000023 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 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 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 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2.11140 2.10213 2.06024 2.12082 2.10213 2.06024 2.12082 2.10355 2.05759 2.12205 2.10355 2.05759 2.12205 2.09854 2.09195 2.09270 2.09854 2.09194 2.09270 2.09132 2.09652 2.09534 2.09132 2.09652 2.09534 0.00001 3.14158 0.00000 3.14159 0.00001 3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00001 3.14159 0.00000 -0.00001 3.14159 -0.00001 -3.14159 3.14158 0.00001 3.14158 -0.00001 -0.00001 3.14158 -3.14158 0.00001 0.00000 3.14159 -3.14158 0.00002 -0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14158 0.00002 -0.00002 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 0.00001 -3.14158 -3.14159 0.00000 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14158 -0.00002 0.00002 3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000027 0.001154 0.000228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.140990e-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 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 21 22 9 11 10 12 6 7 12 8 11 9 13 10 14 15 16 19 20 21 23 22 24 17 25 18 26 21 27 22 28 24 33 23 34 35 36 29 37 30 38 31 39 32 40 31 41 32 42 43 44 1.2754 1.2754 1.3502 1.3943 1.3502 1.3943 1.4214 1.4246 1.4384 1.4246 1.4384 1.4592 1.4215 1.4592 1.4215 1.4782 1.4782 1.4249 1.4249 1.4904 1.4228 1.4904 1.4228 1.4314 1.4193 1.4314 1.4193 1.4956 1.418 1.4956 1.418 1.4066 1.0939 1.4066 1.0939 1.0947 1.0947 1.4078 1.0934 1.4078 1.0934 1.4071 1.0946 1.4071 1.0946 1.4191 1.0953 1.4191 1.0953 1.095 1.095 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 10 6 6 7 5 5 8 5 5 9 6 6 10 3 3 7 4 4 8 3 3 6 4 4 5 7 7 21 8 8 22 9 9 17 10 10 18 15 15 21 16 16 22 11 11 24 12 12 23 1 1 13 2 2 14 13 13 20 14 14 19 15 15 29 16 16 30 17 17 31 18 18 32 25 25 31 26 26 32 27 27 29 28 28 30 3 4 5 5 5 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 11 12 7 12 12 8 11 11 9 13 13 10 14 14 7 15 15 8 16 16 6 19 19 5 20 20 21 23 23 22 24 24 17 25 25 18 26 26 21 27 27 22 28 28 24 33 33 23 34 34 13 17 17 14 18 18 20 35 35 19 36 36 29 37 37 30 38 38 31 39 39 32 40 40 31 41 41 32 42 42 29 43 43 30 44 44 118.8884 118.8884 119.3242 119.0744 121.6014 119.3243 119.0744 121.6014 117.9372 119.1835 122.8793 117.9372 119.1835 122.8793 122.9786 118.9665 118.0549 122.9786 118.9665 118.0549 121.7972 120.2115 117.9913 121.7972 120.2115 117.9913 120.1397 119.3099 120.5504 120.1397 119.3099 120.5504 120.1423 120.5661 119.2916 120.1422 120.5661 119.2916 121.8391 119.6737 118.4871 121.8392 119.6738 118.487 120.4141 118.1714 121.4145 120.4141 118.1715 121.4145 121.2598 121.7955 116.9447 121.2598 121.7955 116.9447 121.4998 117.5049 120.9953 121.4998 117.5049 120.9953 120.4445 118.0235 121.532 120.4445 118.0235 121.532 120.5286 117.8749 121.5966 120.5285 117.8749 121.5966 120.2367 119.8589 119.9044 120.2367 119.8588 119.9045 119.8248 120.119 120.0562 119.8249 120.119 120.0561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 11 11 9 9 12 12 10 10 7 7 12 12 6 6 12 12 6 6 7 7 5 5 11 11 5 5 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 3 3 7 7 4 4 8 8 3 3 6 6 4 4 5 5 7 7 23 23 7 7 21 21 8 8 24 24 8 8 22 22 9 9 25 25 9 9 17 17 10 10 26 26 10 10 18 18 15 15 27 27 15 15 21 21 16 16 28 28 16 16 22 22 11 11 33 33 12 12 34 34 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 25 25 41 41 26 26 42 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 9 9 11 11 10 10 12 12 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 17 17 17 17 25 25 25 25 18 18 18 18 26 26 26 26 21 21 21 21 27 27 27 27 22 22 22 22 28 28 28 28 24 24 24 24 23 23 23 23 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 7 15 6 19 8 16 5 20 8 11 8 11 9 13 9 13 4 20 4 20 10 14 10 14 3 19 3 19 3 15 3 15 21 23 21 23 4 16 4 16 22 24 22 24 17 25 17 25 18 26 18 26 24 33 24 33 23 34 23 34 1 17 1 17 20 35 20 35 2 18 2 18 19 36 19 36 21 27 21 27 29 37 29 37 22 28 22 28 30 38 30 38 1 13 1 13 31 39 31 39 2 14 2 14 32 40 32 40 14 36 14 36 13 35 13 35 31 41 31 41 32 42 32 42 29 43 29 43 30 44 30 44 27 43 27 43 28 44 28 -0.0003 179.9917 -0.0022 179.999 -0.0004 180.0079 0.0023 180.0016 180.0002 -0.0002 0.0006 -179.9998 -0.0022 -179.9997 -180.0025 -0.0001 -0.0024 179.9983 179.998 -0.0013 0.0012 -180.0004 -179.9984 0.0001 0.0025 180.0013 180.002 0.0009 0.0025 -179.9896 179.9999 0.0078 180.0103 0.0019 0.0129 180.0044 -0.0013 -180.0096 180.0003 -0.008 179.9919 -0.0014 -0.0097 179.997 -179.9993 -0.0042 -0.0069 179.9883 -180.0005 0.003 0.0074 -179.9891 -180.0016 -0.0007 -0.0005 180.0004 -179.9984 0.0002 0.0009 179.9995 -179.9541 -0.033 0.0544 -180.0244 -0.0023 -179.9982 -180.0108 -0.0067 179.9672 0.0267 -0.0396 -179.98 0.0019 179.9985 -179.9915 0.0052 -0.0147 -180.0067 -180.01 -0.0019 180.0064 0.004 0.0016 179.9993 0.0107 -179.9954 -179.9927 0.0012 179.9952 -0.003 -0.0014 -179.9996 -180.045 0.0343 -0.053 180.0263 0.0011 179.9987 180.0089 0.0064 -179.9677 -0.0275 0.0384 179.9785 -0.0005 -179.9988 179.9936 -0.0047 -0.0009 -179.9975 179.9982 0.0016 0.0009 -180.0033 -179.9976 -0.0018 -0.0005 -180.0009 180.0019 0.0015 0.0008 180.0009 179.9989 -0.0009 0.0 179.999 180.0025 0.0016 -0.0002 -179.9998 179.9981 -0.0015 -0.0003 180.0007 -179.9999 0.0011 0.0 -180.0004 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.31179999999966 AuxInfo=1/0/N:29,30,31,32,25,26,27,28,23,24,19,20,15,16,17,18,13,14,11,12,7,8,5,6,9,10,21,22,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2,31.1,32.1/rA:44O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3s6;s4s5;s7;s8;s9;s10;s15;s16;s11;s12;s1s13s17;s2s14s18;s13s20;s14s19;s15;s16;s17;s18;s25;s26;s27s29;s28s30;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.747595 0.000000 5.462033 6.364759 0.000000 6.364872 5.461895 5.017673 0.000000 4.767323 6.000809 2.791983 2.403169 0.000000 6.000921 4.767232 2.403031 2.792118 1.401366 0.000000 3.596020 7.189382 2.417361 3.688975 1.405333 2.422882 0.000000 7.189428 3.595959 3.688881 2.417358 2.422834 1.405336 3.704941 0.000000 4.103353 7.299309 1.359195 4.806607 2.403623 2.750683 1.397409 4.156010 0.000000 7.299337 4.103269 4.806522 1.359144 2.750686 2.403676 4.156011 1.397409 4.972299 0.000000 6.259319 5.042372 1.346873 4.198017 2.419256 1.406263 2.772521 2.454638 2.336658 3.708199 0.000000 5.042311 6.259241 4.197833 1.347076 1.406213 2.419257 2.454501 2.772487 3.708057 2.336697 3.700917 0.000000 2.352205 8.411134 3.704705 4.170033 2.417651 3.696246 1.399293 4.840483 2.455642 4.985649 4.171810 2.822986 0.000000 8.411188 2.352163 4.169933 3.704684 3.696182 2.417602 4.840483 1.399293 4.985649 2.455642 2.823088 4.171775 6.086871 0.000000 3.618728 8.697153 2.420597 6.140856 3.759656 4.222187 2.485075 5.627416 1.471905 6.416813 3.665308 4.938937 2.893201 6.413619 0.000000 8.697199 3.618533 6.140723 2.420552 4.222187 3.759656 5.627413 2.485021 6.416790 1.471899 4.939023 3.665404 6.413634 2.893113 7.871462 0.000000 2.362728 9.769370 3.707563 6.489313 4.278424 5.093607 2.873487 6.471021 2.494792 7.028915 4.829723 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7.609159 4.998225 9.318113 2.841531 10.794236 2.453055 11.432243 7.487800 7.466690 3.805707 10.800522 6.289399 8.831576 2.451030 11.714192 1.407093 12.850193 1.419082 13.091364 0.000000 11.608937 4.255377 8.938368 5.113887 7.124220 6.555994 8.548746 5.166876 9.328927 4.319690 7.609158 6.477739 9.318113 4.998224 10.794234 2.841530 11.432243 2.453055 7.466688 7.487800 10.800522 3.805705 8.831577 6.289398 11.714190 2.451030 12.850194 1.407093 13.091363 1.419081 13.618030 0.000000 8.233421 4.960278 2.653876 6.206540 4.627667 3.440668 4.869353 3.947782 3.998255 5.405598 2.167637 5.888945 6.270513 3.465266 4.965808 6.280802 6.345266 5.997431 1.093898 7.080953 6.958598 4.714924 7.231319 2.186143 4.879242 7.677286 7.390578 7.211424 6.178549 8.645289 7.325500 8.444269 0.000000 4.960277 8.233422 6.206540 2.653878 3.440668 4.627667 3.947782 4.869354 5.405598 3.998256 5.888945 2.167637 3.465266 6.270514 6.280801 4.965810 5.997431 6.345267 7.080954 1.093898 4.714924 6.958599 2.186143 7.231320 7.677286 4.879244 7.211425 7.390581 8.645289 6.178553 8.444270 7.325503 8.030354 0.000000 2.530771 9.817869 5.881773 4.622849 3.906944 5.328327 3.431153 6.158292 4.684848 5.801769 6.151286 3.455687 2.159032 7.554321 4.966412 7.060047 4.184283 8.314153 7.548214 2.182377 2.704072 8.587338 1.094669 8.140927 6.365178 7.254932 5.132210 9.523000 7.011632 8.611291 6.487264 9.658461 8.272494 2.540514 0.000000 9.817869 2.530773 4.622848 5.881773 5.328327 3.906944 6.158292 3.431152 5.801768 4.684849 3.455687 6.151287 7.554321 2.159033 7.060046 4.966413 8.314153 4.184283 2.182377 7.548214 8.587338 2.704072 8.140927 1.094669 7.254931 6.365178 9.522999 5.132209 8.611289 7.011631 9.658460 6.487263 2.540514 8.272495 9.235267 0.000000 5.837815 8.682822 2.482969 7.515115 5.082223 4.949990 4.149722 6.257258 2.702283 7.414991 3.805546 6.478736 4.959565 6.618762 2.160624 8.747418 3.440181 9.026329 4.404315 7.001172 4.715402 8.092927 6.356198 5.809288 1.093432 9.931266 3.921012 10.408114 2.188006 11.189550 3.451913 11.407490 4.004655 8.094888 7.072248 6.476848 0.000000 8.682824 5.837815 7.515117 2.482971 4.949992 5.082225 6.257261 4.149724 7.414993 2.702285 6.478738 3.805549 6.618765 4.959566 8.747420 2.160624 9.026332 3.440181 7.001174 4.404318 8.092931 4.715402 5.809292 6.356200 9.931268 1.093433 10.408118 3.921013 11.189552 2.188005 11.407494 3.451912 8.094890 4.004658 6.476851 7.072250 9.931889 0.000000 2.481766 12.064691 5.855936 8.402057 6.310579 7.263087 4.904460 8.635057 4.678547 9.090659 7.041065 7.008856 4.144269 9.668236 3.442496 10.563111 2.158708 11.440887 8.293605 6.471088 2.665725 11.084622 5.117385 9.497679 3.922057 11.255557 1.094587 12.835479 3.449213 12.662575 2.189051 13.397726 8.405874 7.290418 4.982454 10.458770 5.015041 10.758078 0.000000 12.064690 2.481763 8.402055 5.855936 7.263087 6.310577 8.635056 4.904459 9.090658 4.678547 7.008855 7.041065 9.668235 4.144267 10.563108 3.442496 11.440887 2.158709 6.471086 8.293605 11.084622 2.665724 9.497679 5.117383 11.255554 3.922058 12.835478 1.094587 12.662572 3.449213 13.397725 2.189052 7.290416 8.405876 10.458770 4.982451 10.758073 5.015042 13.532600 0.000000 6.168321 11.207151 4.909030 9.629146 7.154142 7.302504 5.948047 8.670130 4.686509 9.721008 6.281467 8.436605 6.268988 9.125898 3.444536 11.112953 3.928440 11.491464 6.926107 8.638309 5.423446 10.606303 7.674769 8.332102 2.171795 12.218260 3.436807 12.886755 1.095278 13.526666 2.182480 13.836916 6.457348 9.697631 8.105844 8.968750 2.524954 12.101404 4.357512 13.269355 0.000000 11.207151 6.168319 9.629145 4.909030 7.302504 7.154142 8.670130 5.948046 9.721008 4.686508 8.436604 6.281468 9.125899 6.268987 11.112953 3.444535 11.491465 3.928439 8.638308 6.926108 10.606304 5.423445 8.332104 7.674769 12.218259 2.171794 12.886757 3.436808 13.526666 1.095278 13.836917 2.182481 9.697631 6.457350 8.968752 8.105843 12.101401 2.524952 13.269358 4.357513 14.387363 0.000000 4.909053 12.683214 6.183915 9.994625 7.633248 8.219255 6.233951 9.643784 5.414728 10.414240 7.556704 8.651224 5.969771 10.404728 3.936567 11.881932 3.445042 12.527265 8.531178 8.433543 4.677167 11.888895 7.200634 9.888943 3.441851 12.785560 2.173797 13.945215 2.183919 14.167397 1.095042 14.708456 8.313937 9.377321 7.290348 10.691507 4.358947 12.455250 2.530118 14.490567 2.513588 14.899410 0.000000 12.683214 4.909050 9.994624 6.183916 8.219255 7.633248 9.643784 6.233950 10.414239 5.414728 8.651223 7.556705 10.404728 5.969770 11.881931 3.936566 12.527266 3.445042 8.433542 8.531179 11.888896 4.677166 9.888945 7.200632 12.785559 3.441851 13.945216 2.173797 14.167396 2.183918 14.708456 1.095042 9.377320 8.313940 10.691508 7.290347 12.455246 4.358947 14.490568 2.530119 14.899409 2.513588 15.799520 0.000000 0.3567069 0.0811991 0.0661427 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= 320 320 320 320 321 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 23436 NPrTT= 123964 LenC2= 18721 LenP2D= 58634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.11D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 320 320 320 321 321 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1332.10249242651 -1332.00003879868 0.102453627833 -1330.85386583297 1.146172965709 -1332.23050831365 -1.376642480683 -1332.29282975897 -0.062321445313 -1332.31995863974 -0.027128880774 -1332.45582670286 -0.135868063116 -1332.45945553140 -0.003628828542 -1332.46052253336 -0.001067001957 -1332.46060802357 -0.000085490216 -1332.46063257314 -0.000024549566 -1332.46064120314 -0.000008630004 -1332.46064910429 -0.000007901148 -1332.46065471596 -0.000005611670 -1332.46065627456 -0.000001558598 -1332.46040869637 0.000247578185 -1332.46040957808 -0.000000881704 -1332.46040936721 0.000000210866 -1332.46040961028 -0.000000243069 -1332.46040961567 -0.000000005388 -1332.46040961597 -0.000000000306 -1332.46040961617 -0.000000000192 -1332.46040961612 0.000000000045 -1332.46040961612 0.000000000005 -1332.46040962 24 1.328210407013e+03 -8.763543296123e+03 3.271606413483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557572. IVT= 378462 IEndB= 378462 NGot= 4160749568 MDV= 2399723637 LenX= 2399723637 LenY= 2399604860 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22504236e-04 -1.53208711e-04 2.25656156e-03 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 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.038580720 0.062414911 -0.000028228 -0.038641666 -0.062550416 -0.000030480 0.041459564 -0.000308104 0.000004385 -0.041261165 0.000319651 0.000008064 0.002860099 -0.011721463 -0.000029780 -0.002850704 0.011734887 0.000026937 -0.010749165 0.020245732 0.000002455 0.010772346 -0.020278652 -0.000000795 0.014004723 -0.047239011 -0.000009897 -0.014029692 0.047200981 0.000015230 -0.007773479 0.000772637 -0.000017963 0.007584528 -0.000695105 0.000008785 0.017953777 -0.004820354 -0.000029076 -0.017955577 0.004832987 0.000015615 -0.001742842 -0.005323580 0.000045190 0.001709458 0.005308674 -0.000013242 -0.009335622 0.011408416 -0.000040569 0.009469332 -0.011300350 0.000029627 -0.009298211 -0.029166475 0.000002116 0.009270779 0.029137295 -0.000006398 -0.023017431 -0.041299513 0.000084722 0.023047836 0.041373600 -0.000027582 -0.011333231 0.010514556 -0.000005929 0.011337242 -0.010505262 -0.000003072 -0.003420961 -0.015312887 -0.000015995 0.003625013 0.015398582 0.000021539 0.007421667 0.003804831 -0.000007829 -0.007539192 -0.003877965 0.000004990 -0.003931576 -0.011420333 0.000002341 0.003713848 0.011480854 -0.000017849 0.013651384 0.005163102 0.000005457 -0.013614001 -0.005153886 0.000010230 0.005425131 -0.001550161 0.000000354 -0.005407599 0.001518987 0.000003698 0.006786166 0.001531122 -0.000001817 -0.006784904 -0.001531703 -0.000000266 -0.007278436 -0.000226480 -0.000003506 0.007236476 0.000143386 -0.000006763 -0.002556948 0.007506677 -0.000004541 0.002574086 -0.007477865 -0.000007804 0.002095728 -0.005728988 0.000005010 -0.002064928 0.005678789 0.000007169 0.006461899 0.000087712 0.000004744 -0.006454471 -0.000089814 0.000000724 0.062550416 0.015187294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.49134375335 -1332.49139399793 -0.000050244586 -1332.49139173159 0.000002266345 -1332.49139469922 -0.000002967633 -1332.49139475379 -0.000000054569 -1332.49139481625 -0.000000062466 -1332.49139481708 -0.000000000826 -1332.49139481711 -0.000000000026 -1332.49139481714 -0.000000000031 -1332.49139481723 -0.000000000095 -1332.49139482 10 1.326035577937e+03 -8.679311024684e+03 3.230746161477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557572. IVT= 378462 IEndB= 378462 NGot= 4160749568 MDV= 2399723637 LenX= 2399723637 LenY= 2399604860 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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1.17438 0.81391 0.75374 0.60905 0.93425 0.95189 0.72153 0.14143 0.14603 0.21158 1.17438 0.81391 0.75374 0.60905 0.93425 0.95189 0.72153 0.14143 0.14603 0.21158 1.17438 0.81395 0.75502 0.56065 0.93324 0.94644 0.73313 0.07783 0.18623 0.21822 1.17438 0.81395 0.75502 0.56065 0.93324 0.94644 0.73313 0.07783 0.18623 0.21822 1.17438 0.81394 0.75519 0.57260 0.92446 0.95930 0.72637 0.10199 0.15614 0.21418 1.17438 0.81394 0.75519 0.57260 0.92446 0.95930 0.72637 0.10199 0.15614 0.21418 1.17443 0.81408 0.75690 0.54125 0.92478 0.93898 0.73507 0.00444 0.09918 0.23934 1.17443 0.81408 0.75690 0.54125 0.92478 0.93898 0.73507 0.00444 0.09918 0.23934 1.17442 0.81411 0.75595 0.54521 0.94766 0.91421 0.74029 0.15092 -0.04613 0.23896 1.17442 0.81411 0.75595 0.54521 0.94766 0.91421 0.74029 0.15092 -0.04613 0.23896 0.51124 0.21685 0.51124 0.21685 0.50883 0.19389 0.50883 0.19389 0.51061 0.19535 0.51061 0.19535 0.50993 0.19564 0.50993 0.19564 0.51508 0.24660 0.51508 0.24660 0.51501 0.24433 0.51501 0.24433 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 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 C C C H H H H H H H H H H H H -0.178379 -0.178379 0.018508 0.018509 0.248968 0.248968 0.212817 0.212817 -0.339475 -0.339478 -0.082722 -0.082720 0.294162 0.294163 0.397663 0.397664 0.249539 0.249538 -0.341487 -0.341487 -0.396767 -0.396767 -0.457789 -0.457789 -0.399079 -0.399080 -0.398564 -0.398563 -0.228450 -0.228450 -0.235594 -0.235594 0.271911 0.271911 0.297286 0.297286 0.294040 0.294040 0.294430 0.294430 0.238319 0.238318 0.240664 0.240664 0.00000 5.67656900e-06 3.72921054e-06 -8.28156683e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0002 0.0002 -162.7182 -177.9366 -185.7548 -30.4258 -0.0006 -0.0052 12.7516 -2.4667 -10.2849 -30.4258 -0.0006 -0.0052 -0.0017 -0.0024 -0.1712 -0.0011 -0.0010 -0.0515 -0.0008 -0.0009 -0.0566 -0.0145 -13992.9685 -3623.9160 -199.5815 -1155.4024 0.1311 -345.4492 -0.0158 -0.0851 0.0173 -3556.4580 -2986.4765 -718.5017 -0.1487 -0.0247 55.2783 0 -1332.4913948 7.678E-9 6.77E-5 9.4805394,-1.8339372,-7.6466022,-22.6208464,-0.0004394,-0.0038596 C01 [X(C28H12N2O2)] 0.0000057 0.0000037 -0.0000828 @ -0.000064616 -0.000090542 -0.000066955 0.000064599 0.000090194 0.000050264 -0.000021516 -0.000084703 -0.000000105 0.000021700 0.000084885 0.000000820 -0.000116904 0.000065852 0.000003885 0.000116864 -0.000065876 -0.000003042 0.000093968 -0.000143837 0.000004783 -0.000093993 0.000144440 -0.000001970 0.000009152 0.000171241 -0.000003662 -0.000009353 -0.000171604 -0.000001782 -0.000008900 -0.000000144 -0.000000504 0.000008514 -0.000000284 0.000000824 -0.000102171 0.000037290 -0.000071187 0.000102466 -0.000037766 0.000053962 0.000029172 -0.000024524 0.000004513 -0.000028298 0.000024645 -0.000001682 0.000067162 -0.000105984 -0.000071182 -0.000067897 0.000105524 0.000053976 0.000097820 0.000031763 -0.000003366 -0.000097418 -0.000031386 0.000003486 0.000139160 0.000172035 0.000198179 -0.000139028 -0.000171673 -0.000149627 0.000182630 -0.000007539 -0.000004700 -0.000182930 0.000007627 0.000003917 -0.000108595 0.000013698 0.000004970 0.000108314 -0.000013513 -0.000003657 -0.000082812 0.000101971 -0.000003787 0.000083135 -0.000101635 0.000002619 0.000006899 -0.000057614 -0.000001563 -0.000006500 0.000058075 0.000001379 0.000043822 0.000000185 0.000003768 -0.000044422 -0.000000360 -0.000003198 -0.000025067 -0.000025155 -0.000000352 0.000025041 0.000025023 0.000000648 -0.000039576 0.000014113 0.000000752 0.000039575 -0.000014104 -0.000000615 0.000036309 -0.000015067 0.000000293 -0.000036279 0.000014913 -0.000000298 0.000020777 -0.000024224 0.000000112 -0.000020779 0.000024234 -0.000000127 0.000010302 -0.000012600 -0.000000866 -0.000010426 0.000012444 0.000000654 0.000018133 -0.000017016 0.000000682 -0.000018032 0.000016998 -0.000000258 396.31179999999966 AuxInfo=1/0/N:29,30,31,32,25,26,27,28,23,24,19,20,15,16,17,18,13,14,11,12,7,8,5,6,9,10,21,22,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2,31.1,32.1/rA:44O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3s6;s4s5;s7;s8;s9;s10;s15;s16;s11;s12;s1s13s17;s2s14s18;s13s20;s14s19;s15;s16;s17;s18;s25;s26;s27s29;s28s30;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000068059 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C28H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.31179999999966 0 1 AuxInfo=1/0/N:29,30,31,32,25,26,27,28,23,24,19,20,15,16,17,18,13,14,11,12,7,8,5,6,9,10,21,22,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2,31.1,32.1/rA:44O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3s6;s4s5;s7;s8;s9;s10;s15;s16;s11;s12;s1s13s17;s2s14s18;s13s20;s14s19;s15;s16;s17;s18;s25;s26;s27s29;s28s30;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10431.inp" -scrdir="/scratch/" chk=000068059-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 000068059 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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0 0 0 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 (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| 0.000198 0.000067 0.001156 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.460554e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2790.0379049753 344 816 344 105 105 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 44 44 44 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 0 396.31179999999966 AuxInfo=1/0/N:29,30,31,32,25,26,27,28,23,24,19,20,15,16,17,18,13,14,11,12,7,8,5,6,9,10,21,22,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2,31.1,32.1/rA:44O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3s6;s4s5;s7;s8;s9;s10;s15;s16;s11;s12;s1s13s17;s2s14s18;s13s20;s14s19;s15;s16;s17;s18;s25;s26;s27s29;s28s30;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.968161 0.000000 5.587966 6.499679 0.000000 6.499678 5.587966 5.161570 0.000000 4.865911 6.122369 2.864356 2.475191 0.000000 6.122367 4.865913 2.475191 2.864356 1.421410 0.000000 3.686975 7.321802 2.469264 3.778350 1.424555 2.456244 0.000000 7.321802 3.686975 3.778349 2.469265 2.456245 1.424556 3.755606 0.000000 4.238047 7.426473 1.350180 4.945823 2.471146 2.804796 1.459240 4.229202 0.000000 7.426472 4.238047 4.945823 1.350180 2.804797 2.471147 4.229202 1.459241 5.091806 0.000000 6.397674 5.133720 1.394332 4.302530 2.465022 1.438365 2.818093 2.499132 2.363502 3.809479 0.000000 5.133718 6.397675 4.302529 1.394333 1.438365 2.465022 2.499132 2.818094 3.809478 2.363502 3.777571 0.000000 2.412577 8.568190 3.769420 4.265734 2.454539 3.750940 1.421483 4.910783 2.530244 5.064112 4.239572 2.871439 0.000000 8.568189 2.412578 4.265734 3.769420 3.750941 2.454540 4.910783 1.421483 5.064112 2.530244 2.871440 4.239573 6.178044 0.000000 3.719181 8.842082 2.437430 6.264525 3.812075 4.282840 2.518590 5.707314 1.478163 6.530139 3.718376 5.017284 2.928221 6.509537 0.000000 8.842081 3.719181 6.264525 2.437431 4.282841 3.812076 5.707314 2.518590 6.530139 1.478163 5.017284 3.718377 6.509537 2.928220 7.983036 0.000000 2.423502 9.912882 3.738933 6.582521 4.308070 5.141889 2.883694 6.536428 2.521696 7.112847 4.885144 5.220984 2.545206 7.522921 1.431433 8.590910 0.000000 9.912880 2.423502 6.582520 3.738932 5.141889 4.308070 6.536427 2.883693 7.112846 2.521695 5.220984 4.885144 7.522920 2.545205 8.590909 1.431431 9.379583 0.000000 7.802827 4.284786 2.444159 5.142005 3.752388 2.454182 4.242699 2.853946 3.669137 4.312064 1.424885 4.919141 5.664168 2.468712 4.881329 5.208674 6.159945 5.013640 0.000000 4.284785 7.802828 5.142005 2.444159 2.454182 3.752388 2.853947 4.242700 4.312064 3.669137 4.919141 1.424884 2.468712 5.664168 5.208674 4.881329 5.013641 6.159944 6.179518 0.000000 1.275372 9.845457 4.312608 5.756008 3.823503 4.979994 2.523757 6.252380 2.962676 6.526493 5.149696 4.361761 1.490383 7.434527 2.558224 7.983059 1.495587 8.953257 6.545131 3.829333 0.000000 9.845455 1.275373 5.756007 4.312607 4.979994 3.823502 6.252379 2.523756 6.526492 2.962675 4.361761 5.149696 7.434526 1.490382 7.983058 2.558223 8.953257 1.495587 3.829332 6.545131 8.764623 0.000000 2.878597 8.757390 4.923862 3.728860 2.812640 4.234049 2.454653 5.084770 3.814621 4.820770 5.091634 2.457275 1.422846 6.472058 4.350781 6.145166 3.860815 7.342363 6.476306 1.406624 2.530119 7.538946 0.000000 8.757388 2.878599 3.728859 4.923862 4.234049 2.812640 5.084769 2.454652 4.820769 3.814621 2.457275 5.091634 6.472057 1.422847 6.145164 4.350780 7.342363 3.860815 1.406623 6.476306 7.538946 2.530119 7.046688 0.000000 4.883105 9.317189 2.854106 7.461864 4.986737 5.162081 3.824879 6.551871 2.516574 7.558739 4.248360 6.292128 4.347506 7.119532 1.419302 8.964064 2.459958 9.404324 5.106840 6.596805 3.845528 8.609625 5.770080 6.483711 0.000000 9.317189 4.883105 7.461865 2.854107 5.162083 4.986738 6.551872 3.824880 7.558740 2.516575 6.292130 4.248362 7.119533 4.347506 8.964065 1.419303 9.404326 2.459958 6.596806 5.106841 8.609627 3.845528 6.483713 5.770081 10.050317 0.000000 2.848502 11.243592 4.900872 7.980249 5.726017 6.527246 4.301605 7.932875 3.817194 8.530786 6.152858 6.607524 3.838837 8.872963 2.463581 10.008858 1.417951 10.787016 7.344892 6.287115 2.504061 10.320901 5.030734 8.596606 2.827810 10.811566 0.000000 11.243591 2.848499 7.980248 4.900873 6.527247 5.726017 7.932874 4.301604 8.530784 3.817194 6.607523 6.152859 8.872963 3.838835 10.008856 2.463581 10.787016 1.417951 6.287113 7.344892 10.320901 2.504060 8.596608 5.030732 10.811564 2.827811 12.196886 0.000000 5.096887 10.716541 4.261731 8.708087 6.242702 6.535372 4.972187 7.937371 3.808082 8.895728 5.656034 7.471045 5.200194 8.527269 2.453772 10.320642 2.833164 10.799707 6.484808 7.596888 4.328244 10.017376 6.597601 7.872215 1.407752 11.366394 2.445384 12.209599 0.000000 10.716541 5.096884 8.708086 4.261732 6.535373 6.242702 7.937372 4.972187 8.895728 3.808082 7.471045 5.656035 8.527270 5.200192 10.320642 2.453772 10.799709 2.833163 7.596887 6.484809 10.017378 4.328242 7.872218 6.597600 11.366392 1.407752 12.209601 2.445384 12.702143 0.000000 4.255380 11.608937 5.113887 8.938369 6.555995 7.124220 5.166877 8.548746 4.319690 9.328929 6.477739 7.609159 4.998225 9.318114 2.841531 10.794236 2.453055 11.432243 7.487800 7.466690 3.805707 10.800522 6.289398 8.831577 2.451031 11.714192 1.407093 12.850194 1.419082 13.091364 0.000000 11.608936 4.255377 8.938368 5.113887 7.124220 6.555994 8.548745 5.166876 9.328927 4.319689 7.609158 6.477739 9.318113 4.998224 10.794234 2.841530 11.432243 2.453054 7.466688 7.487800 10.800522 3.805706 8.831577 6.289397 11.714189 2.451030 12.850194 1.407093 13.091363 1.419080 13.618030 0.000000 8.233420 4.960278 2.653877 6.206539 4.627667 3.440667 4.869352 3.947781 3.998255 5.405598 2.167636 5.888944 6.270513 3.465266 4.965808 6.280801 6.345266 5.997431 1.093898 7.080953 6.958598 4.714924 7.231319 2.186143 4.879242 7.677286 7.390579 7.211423 6.178550 8.645288 7.325501 8.444269 0.000000 4.960277 8.233422 6.206540 2.653878 3.440668 4.627668 3.947783 4.869354 5.405598 3.998257 5.888945 2.167637 3.465266 6.270514 6.280802 4.965810 5.997431 6.345267 7.080954 1.093898 4.714925 6.958599 2.186144 7.231320 7.677286 4.879244 7.211425 7.390581 8.645290 6.178553 8.444271 7.325502 8.030354 0.000000 2.530771 9.817870 5.881773 4.622849 3.906944 5.328327 3.431153 6.158293 4.684848 5.801769 6.151287 3.455687 2.159032 7.554322 4.966412 7.060047 4.184282 8.314153 7.548214 2.182378 2.704072 8.587338 1.094669 8.140927 6.365177 7.254932 5.132211 9.523000 7.011632 8.611292 6.487264 9.658461 8.272494 2.540514 0.000000 9.817869 2.530773 4.622849 5.881773 5.328328 3.906944 6.158292 3.431153 5.801769 4.684849 3.455688 6.151287 7.554322 2.159033 7.060047 4.966413 8.314154 4.184283 2.182377 7.548214 8.587339 2.704072 8.140927 1.094670 7.254930 6.365179 9.522999 5.132209 8.611289 7.011631 9.658461 6.487263 2.540514 8.272495 9.235268 0.000000 5.837814 8.682822 2.482969 7.515115 5.082222 4.949989 4.149721 6.257258 2.702283 7.414991 3.805546 6.478736 4.959565 6.618762 2.160623 8.747418 3.440181 9.026329 4.404316 7.001172 4.715401 8.092927 6.356198 5.809289 1.093432 9.931266 3.921011 10.408114 2.188005 11.189550 3.451913 11.407490 4.004655 8.094888 7.072248 6.476848 0.000000 8.682823 5.837815 7.515117 2.482971 4.949992 5.082225 6.257261 4.149724 7.414993 2.702285 6.478739 3.805549 6.618765 4.959566 8.747421 2.160625 9.026332 3.440182 7.001174 4.404318 8.092930 4.715402 5.809292 6.356200 9.931267 1.093432 10.408118 3.921013 11.189552 2.188006 11.407494 3.451912 8.094890 4.004658 6.476851 7.072251 9.931888 0.000000 2.481766 12.064691 5.855935 8.402057 6.310578 7.263087 4.904460 8.635056 4.678546 9.090659 7.041064 7.008855 4.144269 9.668236 3.442496 10.563110 2.158708 11.440887 8.293605 6.471088 2.665725 11.084622 5.117384 9.497679 3.922057 11.255557 1.094587 12.835479 3.449213 12.662575 2.189051 13.397725 8.405874 7.290418 4.982453 10.458770 5.015041 10.758077 0.000000 12.064690 2.481763 8.402055 5.855936 7.263088 6.310578 8.635056 4.904460 9.090658 4.678547 7.008855 7.041066 9.668236 4.144267 10.563109 3.442496 11.440887 2.158709 6.471086 8.293605 11.084622 2.665724 9.497680 5.117383 11.255554 3.922059 12.835479 1.094587 12.662573 3.449212 13.397726 2.189052 7.290416 8.405877 10.458771 4.982452 10.758074 5.015043 13.532600 0.000000 6.168321 11.207151 4.909030 9.629145 7.154142 7.302503 5.948047 8.670129 4.686508 9.721008 6.281467 8.436605 6.268988 9.125898 3.444536 11.112953 3.928440 11.491464 6.926107 8.638309 5.423446 10.606302 7.674769 8.332102 2.171796 12.218260 3.436807 12.886755 1.095278 13.526666 2.182481 13.836916 6.457348 9.697632 8.105844 8.968750 2.524953 12.101403 4.357512 13.269356 0.000000 11.207151 6.168319 9.629145 4.909030 7.302505 7.154143 8.670130 5.948047 9.721008 4.686508 8.436605 6.281468 9.125899 6.268987 11.112953 3.444536 11.491465 3.928440 8.638308 6.926108 10.606304 5.423445 8.332104 7.674769 12.218259 2.171795 12.886757 3.436808 13.526666 1.095279 13.836918 2.182481 9.697631 6.457350 8.968752 8.105844 12.101401 2.524952 13.269358 4.357513 14.387364 0.000000 4.909053 12.683214 6.183915 9.994625 7.633248 8.219254 6.233951 9.643784 5.414728 10.414240 7.556704 8.651224 5.969771 10.404728 3.936567 11.881932 3.445042 12.527266 8.531178 8.433544 4.677167 11.888895 7.200633 9.888943 3.441851 12.785560 2.173797 13.945215 2.183919 14.167398 1.095042 14.708456 8.313937 9.377322 7.290348 10.691507 4.358947 12.455250 2.530119 14.490567 2.513588 14.899410 0.000000 12.683214 4.909050 9.994624 6.183916 8.219255 7.633248 9.643784 6.233950 10.414239 5.414728 8.651223 7.556705 10.404729 5.969770 11.881932 3.936566 12.527266 3.445042 8.433542 8.531179 11.888896 4.677166 9.888945 7.200632 12.785558 3.441851 13.945216 2.173797 14.167396 2.183918 14.708456 1.095043 9.377320 8.313940 10.691509 7.290347 12.455246 4.358948 14.490568 2.530119 14.899409 2.513589 15.799520 0.000000 C28H12N2O2 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 0 396.31179999999966 AuxInfo=1/0/N:29,30,31,32,25,26,27,28,23,24,19,20,15,16,17,18,13,14,11,12,7,8,5,6,9,10,21,22,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2,31.1,32.1/rA:44O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3s6;s4s5;s7;s8;s9;s10;s15;s16;s11;s12;s1s13s17;s2s14s18;s13s20;s14s19;s15;s16;s17;s18;s25;s26;s27s29;s28s30;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3567069 0.0811991 0.0661427 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= 23436 NPrTT= 123964 LenC2= 18721 LenP2D= 58634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.11D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 320 320 320 321 321 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1332.14816591998 -1332.01559600035 0.132569919629 -1331.90624692545 0.109349074902 -1332.13908564190 -0.232838716455 -1332.44324073328 -0.304155091379 -1332.48277405192 -0.039533318642 -1332.48948216759 -0.006708115670 -1332.49102420278 -0.001542035185 -1332.49170037030 -0.000676167518 -1332.49173982602 -0.000039455723 -1332.49175362142 -0.000013795398 -1332.49177476695 -0.000021145532 -1332.49178760769 -0.000012840740 -1332.49177462679 0.000012980895 -1332.49175400930 0.000020617496 -1332.49173467808 0.000019331213 -1332.49172466149 0.000010016590 -1332.49104888128 0.000675780215 -1332.49122349102 -0.000174609742 -1332.49130952263 -0.000086031604 -1332.49139811900 -0.000088596372 -1332.49139820869 -0.000000089694 -1332.49139821998 -0.000000011291 -1332.49139822519 -0.000000005203 -1332.49139822548 -0.000000000295 -1332.49139822545 0.000000000033 -1332.49139822552 -0.000000000067 -1332.49139823 27 1.326035568661e+03 -8.679311039728e+03 3.230746167866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378334 IEndB= 378334 NGot= 939524096 MDV= 939281083 LenX= 939281083 LenY= 939162306 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523308 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= 680000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 4.79D+03 6.15D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 1.04D+03 5.61D+00. 132 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 5.39D+00 1.99D-01. 132 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 3.77D-03 5.32D-03. 123 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 1.37D-06 1.06D-04. 36 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 1.15D-10 8.54D-07. 3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 4.13D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 690 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 413.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 736.962 30.201 390.622 0.013 -0.001 112.925 1742.805 386.5381195 .285 0.040 0.030 181.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10295.100S Thu Jun 1 17:38:23 2017 -18.76311 -18.76310 -14.02699 -14.02699 -10.00078 -10.00077 -9.98126 -9.98126 -9.97379 -9.97379 -9.95254 -9.95253 -9.95210 -9.95183 -9.94663 -9.94663 -9.94321 -9.94321 -9.93805 -9.93804 -9.93772 -9.93772 -9.93698 -9.93697 -9.92987 -9.92987 -9.92847 -9.92847 -9.92483 -9.92483 -9.92430 -9.92430 -0.95551 -0.95551 -0.90536 -0.89152 -0.82238 -0.80914 -0.80566 -0.79736 -0.75635 -0.74881 -0.72880 -0.71889 -0.70633 -0.69850 -0.69295 -0.69199 -0.64499 -0.62223 -0.61522 -0.60883 -0.59821 -0.58152 -0.57099 -0.55660 -0.53461 -0.52866 -0.51988 -0.50432 -0.49809 -0.48660 -0.47192 -0.47074 -0.44897 -0.44397 -0.43227 -0.43135 -0.42585 -0.41956 -0.41765 -0.40857 -0.40389 -0.40006 -0.39878 -0.39676 -0.39398 -0.38093 -0.37930 -0.37737 -0.37574 -0.37096 -0.36380 -0.35274 -0.34800 -0.34134 -0.33734 -0.33387 -0.33021 -0.32921 -0.32020 -0.31489 -0.30503 -0.29217 -0.28572 -0.26258 -0.24845 -0.24712 -0.24366 -0.24287 -0.23502 -0.22785 -0.22169 -0.21860 -0.21602 -0.15823 -0.11681 -0.09909 -0.09872 -0.07287 -0.06431 -0.05532 -0.03979 -0.01348 -0.01234 0.02224 0.02732 0.07052 0.08577 0.09439 0.09552 0.09907 0.09956 0.11500 0.11560 0.11892 0.12016 0.12912 0.13071 0.13869 0.13986 0.14820 0.15414 0.15477 0.16031 0.16126 0.16522 0.16823 0.17561 0.18430 0.18467 0.18986 0.19412 0.19586 0.20000 0.20780 0.20916 0.21084 0.21843 0.22338 0.22951 0.23431 0.23476 0.24038 0.24917 0.24996 0.25759 0.25874 0.25924 0.26014 0.27557 0.27602 0.27816 0.28048 0.28067 0.28185 0.28675 0.29364 0.29763 0.30011 0.30706 0.31056 0.31056 0.31725 0.32420 0.32580 0.33190 0.33716 0.33892 0.34206 0.34213 0.34424 0.34637 0.35104 0.35378 0.35477 0.35594 0.35823 0.35858 0.36195 0.36498 0.37155 0.37233 0.38269 0.38496 0.38538 0.38549 0.38847 0.39351 0.39495 0.40909 0.41703 0.41734 0.42053 0.42181 0.42939 0.44773 0.44872 0.46265 0.46436 0.47622 0.47771 0.48468 0.48801 0.48885 0.49307 0.49786 0.49805 0.50349 0.51892 0.51999 0.52534 0.52761 0.53727 0.54102 0.54841 0.55321 0.55857 0.57201 0.59059 0.59145 0.59621 0.60218 0.61502 0.61543 0.61543 0.62438 0.63076 0.63718 0.64412 0.65467 0.66727 0.67016 0.68068 0.68384 0.69421 0.70298 0.70499 0.74538 0.75676 0.76288 0.76892 0.77630 0.79487 0.79997 0.80558 0.80984 0.84146 0.85790 0.86327 0.88353 0.89261 0.90882 0.91060 0.93437 0.93798 0.94713 0.95025 0.96748 0.96982 0.98289 0.99058 0.99092 0.99603 1.00044 1.00229 1.00595 1.02610 1.02922 1.05393 1.05672 1.06589 1.07034 1.07628 1.11550 1.12925 1.13653 1.14516 1.16335 1.17442 1.18197 1.18672 1.21339 1.21367 1.21915 1.23052 1.26977 1.27010 1.27790 1.28794 1.28952 1.29227 1.33083 1.33649 1.44133 1.44216 1.46996 1.48054 1.50305 1.52381 1.69334 1.69337 22.20872 22.39541 22.43395 22.46038 22.50270 22.51230 22.53618 22.56355 22.56413 22.59241 22.59850 22.60531 22.61142 22.62320 22.64879 22.65845 22.68395 22.70276 22.70840 22.71192 22.72562 22.73654 22.74464 22.75190 22.77677 22.78146 22.80854 22.82516 31.55356 31.55361 41.54485 41.54604 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 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 C C C H H H H H H H H H H H H -0.178379 -0.178379 0.018512 0.018512 0.248974 0.248974 0.212824 0.212824 -0.339484 -0.339486 -0.082725 -0.082723 0.294158 0.294161 0.397671 0.397671 0.249537 0.249536 -0.341486 -0.341486 -0.396766 -0.396767 -0.457793 -0.457793 -0.399084 -0.399084 -0.398563 -0.398563 -0.228450 -0.228449 -0.235595 -0.235594 0.271910 0.271910 0.297285 0.297285 0.294040 0.294040 0.294430 0.294430 0.238318 0.238318 0.240664 0.240664 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 31 32 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 C C C -0.178379 -0.178379 0.018512 0.018512 0.248974 0.248974 0.212824 0.212824 -0.339484 -0.339486 -0.082725 -0.082723 0.294158 0.294161 0.397671 0.397671 0.249537 0.249536 -0.069575 -0.069576 -0.396766 -0.396767 -0.160508 -0.160508 -0.105044 -0.105045 -0.104133 -0.104133 0.009868 0.009869 0.005069 0.005069 0.00000 4.93756522e-06 7.64777888e-07 -8.31751562e-05 7.36962423e+02 3.02013917e+01 3.90621570e+02 1.28609373e-02 -1.45305794e-03 1.12924725e+02 -5.8997 -5.1476 -0.0007 0.0003 0.0008 6.8159 29.9390 47.1316 65.5516 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9390 47.1316 65.5512 96.4431 118.8958 124.9482 134.5462 142.5839 189.9057 197.8827 211.5905 243.1352 262.6349 274.5113 300.8745 323.6341 346.2951 352.4232 359.5087 359.5486 403.1499 428.4349 428.5196 438.4741 442.9749 453.8355 479.8744 493.0460 499.6260 518.2336 523.4690 539.6240 575.3749 582.1179 595.8744 619.1985 631.7923 648.4276 658.8983 684.9058 686.6083 703.9189 704.9888 729.1576 740.3689 743.2275 756.6828 790.3642 794.5917 805.2468 810.6611 814.5548 860.0280 873.5450 882.5634 887.4603 895.0769 896.9095 924.4206 953.8099 955.5917 987.0704 994.1189 998.6124 998.8860 1011.3249 1011.9708 1016.6746 1016.8179 1035.2956 1037.7912 1084.8822 1085.1173 1094.6988 1103.9023 1154.6483 1162.0452 1168.5140 1169.6368 1177.2828 1184.1192 1215.2629 1241.1906 1264.6394 1278.5765 1287.7516 1299.3545 1316.4449 1324.8947 1355.5102 1365.7061 1381.9192 1394.1613 1394.8135 1413.9039 1430.7883 1431.9975 1442.9255 1447.9684 1461.0338 1469.6356 1475.4472 1488.8391 1505.4911 1521.6988 1540.5399 1556.1966 1571.5227 1572.5471 1589.4505 1603.9471 1606.2830 1612.2168 1617.4836 3136.6749 3136.6830 3152.1596 3152.1903 3153.6675 3153.7989 3165.2923 3165.3108 3171.9830 3172.0613 3174.9934 3175.0718 6.1157 8.4598 7.3185 5.1311 5.0615 6.0588 4.6725 6.4518 5.8938 7.0854 7.6615 5.7192 7.9568 5.5391 7.4851 9.7336 5.9732 5.8058 8.9198 6.9743 5.9551 8.4726 3.5196 3.7248 5.3772 8.3988 4.1404 4.4809 7.8432 11.4653 8.1265 5.0436 4.2559 8.1827 5.2874 7.1615 7.2152 7.0518 8.2146 4.7850 7.2016 3.3305 8.2565 2.6560 3.4649 6.2778 4.0801 7.6914 2.0730 1.8420 7.7573 2.4080 1.7922 2.3126 8.4536 6.7880 1.5613 1.5947 7.9704 2.5977 2.6414 6.0201 5.0219 1.3874 1.3903 1.4037 1.3966 1.4267 1.4296 2.1337 1.9755 3.2038 2.7169 1.8012 2.1896 1.6660 1.8748 1.7452 1.1848 1.7980 1.9355 1.8157 1.7591 1.8636 2.0580 3.0975 2.8208 6.2631 5.7445 4.0098 6.7259 7.1243 10.0804 9.5626 3.2420 3.7647 5.8329 5.5142 3.5512 4.2077 3.1055 3.1808 4.8923 6.0748 8.4991 8.8903 7.4604 7.4859 7.3378 7.8024 9.3854 8.5269 7.0382 7.9296 1.0864 1.0864 1.0906 1.0906 1.0886 1.0886 1.0956 1.0956 1.0965 1.0964 1.0985 1.0986 0.0032 0.0111 0.0185 0.0281 0.0422 0.0557 0.0498 0.0773 0.1252 0.1635 0.2021 0.1992 0.3234 0.2459 0.3992 0.6007 0.4220 0.4249 0.6792 0.5312 0.5703 0.9163 0.3808 0.4219 0.6217 1.0192 0.5618 0.6418 1.1535 1.8142 1.3120 0.8653 0.8301 1.6337 1.1061 1.6178 1.6969 1.7469 2.1012 1.3225 2.0003 0.9723 2.4177 0.8320 1.1190 2.0432 1.3764 2.8308 0.7711 0.7037 3.0036 0.9413 0.7810 1.0397 3.8796 3.1499 0.7370 0.7558 4.0130 1.3924 1.4211 3.4558 2.9241 0.8152 0.8173 0.8459 0.8427 0.8689 0.8708 1.3475 1.2536 2.2217 1.8849 1.2718 1.5721 1.3086 1.4916 1.4040 0.9550 1.4683 1.5990 1.5799 1.5967 1.7560 1.9822 3.0264 2.8059 6.3951 5.9411 4.3409 7.3912 8.0160 11.5439 10.9612 3.8186 4.5408 7.0472 6.7643 4.3868 5.2919 3.9519 4.0797 6.3894 8.1123 11.5953 12.4312 10.6449 10.8927 10.6911 11.6138 14.2261 12.9624 10.7785 12.2232 6.2975 6.2975 6.3847 6.3849 6.3791 6.3796 6.4675 6.4675 6.4999 6.5000 6.5245 6.5251 1.2171 2.2981 0.0000 0.0000 8.1441 0.8452 1.0053 0.0000 0.0000 1.4464 3.2266 0.0000 0.0000 0.0000 8.6142 0.0000 0.0000 0.8244 29.9397 0.0001 3.1326 1.3160 0.0002 1.1909 0.0707 0.0000 3.0274 0.0000 0.0000 0.0000 5.8093 0.0000 6.1595 4.5037 0.0000 0.0000 6.9991 0.0000 0.1616 0.0000 0.0000 57.2307 7.9693 0.0000 57.1096 0.0000 13.1679 1.3923 0.0000 57.5361 0.0000 0.0000 52.1420 0.0000 14.5461 0.0000 0.0000 34.4614 83.1810 4.2189 0.0000 15.4011 0.0000 0.0000 8.8961 2.9943 0.0000 0.0000 0.7265 0.0000 4.6229 3.8812 0.0000 17.6924 0.0000 19.3279 0.0000 0.0000 14.0157 0.0000 9.3988 0.0000 12.4135 0.0000 0.0000 214.4882 3.8098 751.9569 0.0000 0.0000 43.0791 0.0000 0.0000 58.3184 51.5762 8.3312 137.0185 0.0000 0.0000 7.1860 0.0000 13.7546 0.0000 0.0000 394.4224 0.0000 82.6262 0.0001 53.6627 0.0000 0.0000 60.5384 29.0113 0.0000 2.5941 4.7418 19.4426 0.0943 0.8232 0.0002 24.7179 0.1629 10.5945 0.0000 55.7470 0.0381 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 -0.32 0.00 0.00 -0.32 0.00 0.00 0.35 0.00 0.00 0.35 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.25 0.00 0.00 0.25 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 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