Gaussian 09 GINC-KIMIK2022 CBGUSER 000038633 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:21,13,18,16,14,10,8,9,17,26,24,25,6,7,19,23,11,12,20,22,15,5,4,3,2,1/E:(7,8)(13,14)/CRV:10.3,11.3,12.3,16.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s12;;s1s3s5;s14;s14;s16;s2s17;s5;s18;s2;s20s22;s20;s22;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s5;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10998.inp" -scrdir="/scratch/" chk=000038633.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 000038633 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R59 R60 R61 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 24 24 25 25 26 12 15 19 22 15 6 7 11 15 20 53 8 27 28 9 29 30 10 31 32 10 33 34 35 36 12 37 38 13 39 40 41 42 16 17 43 44 18 45 46 19 47 48 21 49 50 51 52 23 24 54 55 56 23 25 57 26 58 26 59 60 1.4324 1.3695 1.4209 1.3707 1.2249 1.4697 1.4697 1.4627 1.3927 1.3952 1.0173 1.5296 1.0969 1.0981 1.5293 1.098 1.0944 1.5244 1.0959 1.0974 1.5245 1.0975 1.0958 1.0955 1.0969 1.5306 1.0992 1.0984 1.5233 1.0953 1.0958 1.0939 1.0957 1.5313 1.5277 1.0972 1.0971 1.5292 1.0973 1.0971 1.523 1.0971 1.0971 1.5213 1.0959 1.0961 1.0979 1.0961 1.3948 1.3949 1.0947 1.0948 1.0944 1.3949 1.3949 1.0876 1.3948 1.0812 1.3948 1.0859 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 12 19 6 6 7 15 15 20 4 4 4 8 8 27 4 4 4 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 4 4 4 12 12 37 1 1 1 11 11 13 12 12 12 40 40 41 16 16 16 17 17 43 1 1 3 14 14 14 18 18 45 14 14 14 19 19 47 16 16 16 21 21 49 2 2 2 17 17 51 5 5 23 18 18 18 54 54 55 2 2 23 20 20 22 20 20 26 22 22 26 24 24 25 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 22 7 11 11 20 53 53 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 11 13 39 13 39 39 40 41 42 41 42 42 17 43 44 43 44 44 3 5 5 18 45 46 45 46 46 19 47 48 47 48 48 21 49 50 49 50 50 17 51 52 51 52 52 23 24 24 54 55 56 55 56 56 23 25 25 22 57 57 26 58 58 26 59 59 25 60 60 116.0378 116.822 111.1898 110.478 110.4723 128.5995 115.5581 115.8424 111.1547 109.9096 110.8027 107.8734 109.6629 107.3175 111.1433 110.8512 111.2302 109.401 106.879 107.1747 111.321 109.7497 109.5592 109.708 109.4515 106.95 111.3424 109.5652 109.7606 109.461 109.6583 106.9511 110.4522 110.101 109.5004 110.0947 109.4949 107.1337 112.1128 110.1741 111.433 107.0931 110.7275 104.9683 108.6896 107.6064 109.2235 113.1121 111.5328 106.5461 110.2891 111.9407 110.9085 108.2891 106.525 108.7009 113.4376 108.9863 108.9255 109.2328 109.2904 106.7512 123.5507 109.2953 127.154 113.4308 108.8285 109.1545 109.3043 109.1839 106.7203 111.5217 110.203 110.1469 109.3751 109.5391 105.8961 111.3648 109.7847 109.7853 109.4289 109.1185 107.2652 108.8631 111.6274 109.1104 107.7536 110.0764 109.3945 120.0088 119.9922 119.999 110.9853 111.0218 110.2352 108.3264 108.0961 108.0706 120.0203 119.9904 119.9893 120.0029 120.4664 119.5307 120.0038 124.1859 115.8102 120.0105 122.3291 117.6382 119.9945 120.0412 119.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 15 15 15 12 12 22 22 22 19 19 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 20 20 53 53 15 15 53 53 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 1 1 1 11 11 11 39 39 39 17 17 17 43 43 43 44 44 44 16 16 16 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 16 16 16 49 49 49 50 50 50 5 5 24 24 5 5 23 23 2 2 25 25 2 2 23 23 20 20 58 58 22 22 59 59 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 12 12 12 15 15 19 19 19 22 22 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 11 13 39 3 5 17 51 52 23 25 8 27 28 8 27 28 9 29 30 9 29 30 12 37 38 12 37 38 1 3 1 3 23 24 23 24 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 1 13 39 1 13 39 1 13 39 40 41 42 40 41 42 40 41 42 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 21 49 50 21 49 50 21 49 50 2 51 52 2 51 52 2 51 52 54 55 56 54 55 56 54 55 56 22 57 22 57 26 58 26 58 20 57 20 57 26 59 26 59 25 60 25 60 24 60 24 60 89.6115 -147.5619 -32.2794 -0.0059 179.9685 150.8029 31.9808 -89.0453 -150.0061 29.9887 -58.9607 -178.3121 63.2461 178.0014 58.6499 -59.7919 58.9482 -62.9503 177.9091 -178.0106 60.0909 -59.0496 -161.7616 -42.5992 73.4945 74.784 -166.0536 -49.9599 -179.9968 -0.0236 0.0028 179.976 179.9845 -0.01 -0.0151 179.9905 55.8143 177.4663 -65.3862 176.3749 -61.9731 55.1744 -67.0509 54.6011 171.7485 -55.8028 65.4275 -177.4137 66.9358 -171.8339 -54.6751 -177.3416 -56.1113 61.0475 -52.3214 -174.1212 68.3367 -173.9976 64.2025 -53.3395 68.942 -52.8578 -170.3999 52.3276 174.1312 -68.3338 -68.9635 52.8401 170.3751 173.998 -64.1984 53.3366 -178.9234 61.6339 -58.45 60.1189 -59.3238 -179.4077 -53.7902 -173.2329 66.6832 55.96 176.5984 -61.806 176.0238 -63.3378 58.2579 -61.0816 59.5568 -178.8475 -178.9791 59.1208 -56.9971 -57.0519 -178.9519 64.9302 59.0639 -62.8361 -178.9541 -178.6575 -56.982 59.4975 59.5527 -178.7718 -62.2923 -56.904 64.7715 -178.749 -177.0311 61.616 -56.0685 -55.3967 -176.7495 65.5659 61.0032 -60.3497 -178.0342 -179.3597 -58.1379 61.0877 58.4864 179.7082 -61.0662 -57.164 64.0578 -176.7166 -60.1282 60.4148 -179.8609 61.4319 -178.0252 -58.3009 178.5197 -60.9373 58.787 179.997 -0.0097 -0.0086 179.9847 179.9956 -0.1126 0.0012 179.893 -179.9947 0.012 0.0105 -179.9829 -179.9999 1.7535 -0.0051 -178.2517 0.0043 179.5962 -179.8964 -0.3044 -0.0023 -179.5946 178.3253 -1.267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 343 360 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 16285 LenP2D= 49242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.14D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 343 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00253 0.00332 0.00357 0.00364 0.00433 0.00482 0.00493 0.00551 0.00634 0.00660 0.00869 0.01036 0.01310 0.01599 0.01732 0.01795 0.01959 0.02023 0.02097 0.02136 0.02149 0.02156 0.02158 0.02158 0.02165 0.02175 0.02314 0.02367 0.03059 0.03489 0.03534 0.03589 0.03728 0.03948 0.04086 0.04377 0.04514 0.04571 0.04821 0.04839 0.04872 0.04904 0.04977 0.05035 0.05082 0.05506 0.05538 0.05573 0.05596 0.05611 0.05639 0.05674 0.05829 0.05946 0.06147 0.06630 0.06750 0.07650 0.07991 0.08000 0.08033 0.08256 0.08381 0.08429 0.08442 0.08526 0.08860 0.09036 0.09141 0.09275 0.11168 0.11998 0.12162 0.12222 0.12278 0.12283 0.12376 0.12690 0.13622 0.14825 0.15257 0.15885 0.15958 0.15975 0.15999 0.16001 0.16002 0.16009 0.16021 0.16038 0.16071 0.16095 0.16343 0.17931 0.19284 0.21031 0.21270 0.21481 0.21900 0.21919 0.21970 0.22001 0.22320 0.23004 0.23376 0.23650 0.24475 0.24970 0.25327 0.25922 0.28114 0.28788 0.29010 0.29126 0.29311 0.29397 0.29503 0.29577 0.29807 0.30147 0.30436 0.31240 0.33466 0.33706 0.33780 0.33812 0.33901 0.33961 0.33968 0.33975 0.33985 0.33995 0.33995 0.34004 0.34020 0.34037 0.34053 0.34088 0.34102 0.34127 0.34130 0.34142 0.34150 0.34175 0.34188 0.34241 0.34276 0.34283 0.34299 0.34372 0.34402 0.34537 0.34715 0.35064 0.35234 0.35347 0.35604 0.36448 0.36966 0.37747 0.41396 0.42357 0.43398 0.44839 0.46415 0.46454 0.46518 0.47067 0.47996 0.50460 0.52637 0.54092 0.91619 RFO step: Lambda=-5.11913049D-09. 1 2 0.00162123 0.00000063 0.00000021 0.00000002 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 R59 R60 R61 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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.83469 2.66239 2.78773 2.65345 2.37687 2.80601 2.81146 2.79767 2.61869 2.68712 1.93190 2.91563 2.09032 2.12143 2.91296 2.12084 2.08762 2.92233 2.09241 2.09278 2.92219 2.09240 2.09204 2.09107 2.09777 2.92570 2.09095 2.10809 2.88430 2.08821 2.08502 2.08628 2.08809 2.92020 2.92152 2.09809 2.09849 2.92081 2.09751 2.09764 2.89101 2.09193 2.09188 2.91756 2.09623 2.09637 2.09850 2.09844 2.67382 2.68776 2.09093 2.09086 2.08909 2.67025 2.67913 2.07097 2.66144 2.06137 2.67114 2.06527 2.07087 2.02200 2.05480 1.94666 1.98708 1.96278 2.23472 1.99986 2.04854 1.93210 1.89155 1.94360 1.92090 1.90088 1.87397 1.93587 1.92785 1.90096 1.90466 1.92992 1.86333 1.93414 1.91001 1.89534 1.93243 1.91036 1.88039 1.93056 1.89971 1.90908 1.91340 1.93095 1.87917 1.92391 1.92786 1.90768 1.92992 1.90719 1.86621 1.92743 1.90669 1.95684 1.89496 1.90151 1.87475 1.89335 1.85805 1.87441 1.97892 1.90912 1.94578 1.94301 1.89207 1.93216 1.90280 1.89416 1.89902 1.96926 1.90521 1.90384 1.91277 1.91344 1.85584 2.17523 1.87692 2.23099 1.97488 1.90790 1.90898 1.90677 1.90698 1.85447 1.95467 1.92016 1.92015 1.90017 1.90095 1.86541 1.97118 1.90560 1.90531 1.91196 1.91156 1.85457 1.87102 1.91114 1.91283 1.93811 1.93545 1.89515 2.04229 2.14277 2.09812 1.93769 1.93718 1.94607 1.87786 1.88106 1.88118 2.00657 2.17501 2.10161 2.09715 2.12047 2.06557 2.06884 2.09320 2.12114 2.06783 2.12039 2.09497 2.13282 2.07439 2.07598 1.49067 -2.65711 -0.57105 0.05120 -3.10030 -3.12305 1.05598 -1.02114 -3.13746 0.00563 -1.03483 3.14014 1.08262 3.00433 0.89612 -1.16140 1.03734 -1.07681 -3.11797 -2.98897 1.18007 -0.86109 -2.54630 -0.46330 1.61282 1.50110 -2.69909 -0.62297 -3.12033 0.01095 0.00962 3.14090 -3.13312 0.00999 0.02040 -3.11968 0.98556 3.12152 -1.11334 3.07626 -1.07097 0.97736 -1.15693 0.97903 3.02736 -0.98512 1.11810 -3.11625 1.14263 -3.03733 -0.98850 -3.09599 -0.99277 1.05607 -0.93992 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-0.00001 -0.00001 -0.00005 0.00002 -0.00004 0.00004 -0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00004 -0.00002 -0.00003 0.00004 0.00001 -0.00001 0.00001 0.00030 0.00029 0.00035 -0.00051 -0.00048 0.00004 0.00004 0.00004 0.00006 0.00007 0.00004 0.00002 0.00002 -0.00011 -0.00013 -0.00013 -0.00002 -0.00002 -0.00003 0.00014 0.00015 0.00013 0.00004 0.00005 0.00010 -0.00011 -0.00010 -0.00005 -0.00019 -0.00017 -0.00008 -0.00005 -0.00099 -0.00107 -0.00110 -0.00119 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00007 -0.00005 -0.00007 -0.00011 -0.00004 -0.00006 -0.00010 -0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00007 -0.00003 0.00000 -0.00007 0.00021 0.00020 0.00019 0.00020 0.00020 0.00019 0.00020 0.00019 0.00019 -0.00006 -0.00007 -0.00005 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 -0.00004 0.00013 0.00013 0.00015 0.00015 0.00015 0.00017 0.00014 0.00014 0.00016 0.00005 0.00009 0.00004 0.00006 0.00009 0.00004 0.00004 0.00007 0.00002 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 0.00006 0.00006 0.00007 -0.00013 -0.00023 -0.00005 -0.00015 0.00012 0.00023 0.00004 0.00015 0.00003 0.00013 0.00002 0.00012 0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00002 -0.00010 -0.00013 -0.00004 -0.00001 0.00000 0.00003 2.83472 2.66235 2.78767 2.65346 2.37690 2.80598 2.81142 2.79765 2.61868 2.68712 1.93190 2.91563 2.09032 2.12144 2.91296 2.12085 2.08762 2.92233 2.09241 2.09278 2.92221 2.09240 2.09204 2.09107 2.09777 2.92574 2.09094 2.10808 2.88429 2.08820 2.08501 2.08629 2.08809 2.92019 2.92152 2.09809 2.09849 2.92081 2.09751 2.09764 2.89101 2.09193 2.09188 2.91755 2.09623 2.09637 2.09850 2.09845 2.67382 2.68777 2.09093 2.09086 2.08908 2.67024 2.67914 2.07097 2.66143 2.06137 2.67113 2.06526 2.07088 2.02202 2.05480 1.94669 1.98715 1.96282 2.23473 1.99987 2.04854 1.93210 1.89156 1.94362 1.92091 1.90085 1.87395 1.93587 1.92786 1.90095 1.90465 1.92991 1.86334 1.93414 1.91002 1.89535 1.93242 1.91035 1.88040 1.93054 1.89972 1.90908 1.91340 1.93095 1.87917 1.92391 1.92787 1.90768 1.92992 1.90718 1.86621 1.92744 1.90673 1.95683 1.89495 1.90146 1.87477 1.89331 1.85809 1.87439 1.97891 1.90910 1.94582 1.94302 1.89206 1.93214 1.90281 1.89419 1.89899 1.96928 1.90521 1.90384 1.91276 1.91343 1.85584 2.17523 1.87695 2.23096 1.97486 1.90792 1.90898 1.90677 1.90697 1.85446 1.95465 1.92016 1.92015 1.90017 1.90095 1.86542 1.97119 1.90559 1.90531 1.91197 1.91157 1.85456 1.87103 1.91117 1.91285 1.93809 1.93544 1.89513 2.04228 2.14278 2.09812 1.93769 1.93718 1.94607 1.87785 1.88106 1.88119 2.00657 2.17498 2.10163 2.09713 2.12050 2.06556 2.06884 2.09316 2.12118 2.06782 2.12036 2.09501 2.13282 2.07438 2.07599 1.49097 -2.65682 -0.57069 0.05069 -3.10078 -3.12301 1.05602 -1.02109 -3.13740 0.00570 -1.03480 3.14016 1.08264 3.00422 0.89598 -1.16153 1.03732 -1.07683 -3.11800 -2.98882 1.18021 -0.86096 -2.54626 -0.46325 1.61292 1.50099 -2.69919 -0.62302 -3.12052 0.01078 0.00954 3.14084 -3.13411 0.00892 0.01929 -3.12087 0.98554 3.12148 -1.11335 3.07626 -1.07098 0.97737 -1.15696 0.97899 3.02734 -0.98511 1.11810 -3.11623 1.14265 -3.03732 -0.98846 -3.09597 -0.99275 1.05610 -0.93994 -3.07794 1.15655 -3.06278 1.08240 -0.96629 1.14999 -0.98801 -3.03670 0.93824 3.07504 -1.15856 -1.15680 0.98000 3.02959 3.05648 -1.08991 0.95968 -2.93555 1.28755 -0.89606 1.25751 -0.80257 -2.98619 -0.77914 -2.83922 1.26035 1.14848 -3.04180 -0.96013 -3.05430 -0.96140 1.12027 -0.89056 1.20234 -2.99917 -3.13485 1.01914 -1.00464 -1.00373 -3.13293 1.12648 1.01732 -1.11187 -3.13564 -3.11698 -1.00119 1.04944 1.03934 -3.12807 -1.07743 -0.99137 1.12441 -3.10814 -3.13498 1.01652 -1.00402 -1.00515 -3.13683 1.12581 1.01686 -1.11482 -3.13537 -3.12594 -1.03896 1.06975 1.02997 3.11695 -1.05752 -0.99815 1.08884 -3.08564 -1.04518 1.04262 3.14022 1.08291 -3.11247 -1.01487 3.11056 -1.08482 1.01278 -3.13814 0.00423 0.00206 -3.13876 3.13693 -0.00350 -0.00318 3.13957 -3.13905 0.00180 0.00111 -3.14123 3.13698 -0.00526 -0.00303 3.13792 0.00121 -3.13921 -3.14156 0.00121 0.00188 -3.14089 -3.13908 0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.006967 0.001621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.226904e-08 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 R59 R60 R61 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 24 24 25 25 26 12 15 19 22 15 6 7 11 15 20 53 8 27 28 9 29 30 10 31 32 10 33 34 35 36 12 37 38 13 39 40 41 42 16 17 43 44 18 45 46 19 47 48 21 49 50 51 52 23 24 54 55 56 23 25 57 26 58 26 59 60 1.5001 1.4089 1.4752 1.4041 1.2578 1.4849 1.4878 1.4805 1.3858 1.422 1.0223 1.5429 1.1062 1.1226 1.5415 1.1223 1.1047 1.5464 1.1073 1.1075 1.5464 1.1073 1.1071 1.1065 1.1101 1.5482 1.1065 1.1156 1.5263 1.105 1.1033 1.104 1.105 1.5453 1.546 1.1103 1.1105 1.5456 1.11 1.11 1.5299 1.107 1.107 1.5439 1.1093 1.1094 1.1105 1.1104 1.4149 1.4223 1.1065 1.1064 1.1055 1.413 1.4177 1.0959 1.4084 1.0908 1.4135 1.0929 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 12 19 6 6 7 15 15 20 4 4 4 8 8 27 4 4 4 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 4 4 4 12 12 37 1 1 1 11 11 13 12 12 12 40 40 41 16 16 16 17 17 43 1 1 3 14 14 14 18 18 45 14 14 14 19 19 47 16 16 16 21 21 49 2 2 2 17 17 51 5 5 23 18 18 18 54 54 55 2 2 23 20 20 22 20 20 26 22 22 26 24 24 25 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 22 7 11 11 20 53 53 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 11 13 39 13 39 39 40 41 42 41 42 42 17 43 44 43 44 44 3 5 5 18 45 46 45 46 46 19 47 48 47 48 48 21 49 50 49 50 50 17 51 52 51 52 52 23 24 24 54 55 56 55 56 56 23 25 25 22 57 57 26 58 58 26 59 59 25 60 60 115.8522 117.7314 111.5352 113.8512 112.459 128.0402 114.5837 117.3729 110.7011 108.3778 111.3601 110.0596 108.9122 107.3706 110.917 110.4574 108.917 109.1292 110.5761 106.7609 110.8183 109.4354 108.595 110.7199 109.4558 107.7386 110.6128 108.8453 109.3821 109.6296 110.6353 107.6684 110.2319 110.4584 109.3022 110.5764 109.2737 106.9261 110.4334 109.2454 112.1189 108.5732 108.9486 107.4151 108.4811 106.4584 107.3959 113.3836 109.3844 111.4848 111.3261 108.4077 110.7045 109.0221 108.5274 108.8061 112.8305 109.1606 109.0821 109.5934 109.6318 106.3319 124.6317 107.5394 127.8261 113.1522 109.3144 109.3763 109.2499 109.2618 106.2531 111.9943 110.017 110.0166 108.8715 108.9164 106.8801 112.9404 109.1829 109.1661 109.5475 109.524 106.259 107.2016 109.5002 109.5972 111.0457 110.8931 108.5843 117.0147 122.7716 120.2137 111.0215 110.992 111.5017 107.5935 107.7766 107.7838 114.9678 124.6188 120.4133 120.1576 121.4941 118.3483 118.5357 119.9318 121.5324 118.478 121.4893 120.0327 122.2014 118.8537 118.9449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 15 15 15 12 12 22 22 22 19 19 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 20 20 53 53 15 15 53 53 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 1 1 1 11 11 11 39 39 39 17 17 17 43 43 43 44 44 44 16 16 16 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 16 16 16 49 49 49 50 50 50 5 5 24 24 5 5 23 23 2 2 25 25 2 2 23 23 20 20 58 58 22 22 59 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 12 12 12 15 15 19 19 19 22 22 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 11 13 39 3 5 17 51 52 23 25 8 27 28 8 27 28 9 29 30 9 29 30 12 37 38 12 37 38 1 3 1 3 23 24 23 24 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 1 13 39 1 13 39 1 13 39 40 41 42 40 41 42 40 41 42 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 21 49 50 21 49 50 21 49 50 2 51 52 2 51 52 2 51 52 54 55 56 54 55 56 54 55 56 22 57 22 57 26 58 26 58 20 57 20 57 26 59 26 59 25 60 25 60 24 60 24 85.4092 -152.2411 -32.7186 2.9335 -177.634 -178.9376 60.5029 -58.5067 -179.7631 0.3226 -59.2915 179.9166 62.0296 172.1355 51.3437 -66.5433 59.435 -61.6969 -178.6465 -171.2552 67.6129 -49.3367 -145.8921 -26.5453 92.4077 86.0069 -154.6463 -35.6934 -178.7816 0.6273 0.5512 179.96 -179.5146 0.5723 1.1687 -178.7445 56.4686 178.8497 -63.7895 176.2567 -61.3622 55.9986 -66.2869 56.0941 173.4549 -56.4431 64.0624 -178.5479 65.4681 -174.0263 -56.6366 -177.3871 -56.8816 60.5081 -53.8533 -176.3517 66.2674 -175.4831 62.0184 -55.3625 65.8908 -56.6077 -173.9886 53.7556 176.1847 -66.3821 -66.281 56.148 173.5812 175.1225 -62.4484 54.9847 -168.1943 73.7729 -51.3369 72.0527 -45.98 -171.0899 -44.639 -162.6717 72.2184 65.8035 -174.2832 -55.0087 -174.9969 -55.0836 64.1909 -51.0241 68.8893 -171.8362 -179.6258 58.3809 -57.5724 -57.5213 -179.5146 64.5321 58.2768 -63.7165 -179.6698 -178.5861 -57.3604 60.1314 59.5532 -179.2212 -61.7293 -56.7984 64.4272 -178.0809 -179.6289 58.235 -57.5349 -57.5995 -179.7356 64.4945 58.2537 -63.8824 -179.6523 -179.1063 -59.533 61.2901 59.0095 178.5828 -60.594 -57.1917 62.3816 -176.7953 -59.8889 59.7339 179.917 62.0424 -178.3348 -58.1517 178.2182 -62.159 58.0241 -179.7947 0.2555 0.1208 -179.829 179.726 -0.2138 -0.1844 179.8757 -179.8557 0.0956 0.0625 -179.9861 179.7346 -0.3 -0.1754 179.7901 0.0689 -179.8621 -179.9923 0.0768 0.1099 -179.9592 -179.8561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 328.2362999999998 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0.23504 0.24355 -0.13491 0.40481 0.27549 0.93927 -0.11503 0.27897 0.74090 -1.08383 0.15091 0.81267 -1.07595 -0.32447 0.03007 0.76185 -0.28982 0.36500 -1.58563 -0.68607 0.99175 -0.09017 0.68207 0.13014 0.29946 0.17056 -0.84566 0.19192 1.17910 -0.13437 -0.18503 0.10372 -0.29364 -0.03739 -0.22933 0.34031 -0.34936 0.19532 0.78744 0.33013 -0.17128 0.09119 0.32845 1.18583 -0.14475 0.15375 0.19479 0.36589 0.50736 0.26801 -2.26633 -0.96729 1.19941 -1.64678 -0.41783 -0.38707 0.34734 -0.65748 0.24275 -0.54539 -0.61780 -0.54605 -0.43086 0.14232 0.10907 -0.04539 0.11038 0.09626 -0.20981 -0.14664 0.46382 0.15902 -0.08082 0.12635 -0.03651 -0.20219 -0.09185 -0.01552 -0.29413 -0.48263 -0.16030 -0.55101 -0.16158 -0.17750 -0.15998 0.16892 0.38288 -1.11297 -0.09219 -2.38079 0.11416 0.75999 -0.22662 0.01022 0.04282 -0.18930 0.75478 -0.68315 -0.26089 0.06070 0.25828 -0.41024 0.49344 0.17350 -0.52702 -0.32001 -0.42301 -0.18336 -0.39602 0.07269 0.06913 -0.04262 0.25901 0.70921 0.15216 1.65119 -0.64018 0.75172 2.25236 1.35992 -0.16002 0.71194 -0.44465 1.40290 1.29086 0.80895 -1.55815 0.39606 0.75342 -0.03670 -0.54862 -0.04477 0.00490 -0.00401 0.01197 -0.00715 0.04035 0.01929 -0.13824 -0.00312 0.02037 0.00647 -0.00675 -0.00065 -0.00846 -0.00103 -0.00022 0.00199 -0.00566 -0.00095 0.03701 0.05944 -0.03009 -0.00157 0.01548 0.01567 -0.05774 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -0.8845 -0.4887 0.2310 1.0366 -132.3224 -155.0338 -160.2570 -3.5981 5.7449 -0.9078 16.8820 -5.8294 -11.0526 -3.5981 5.7449 -0.9078 9.9054 22.8351 1.6447 -3.1301 53.6657 8.4343 28.0083 -3.7576 -1.6371 -2.9484 -33717.5721 -1411.4241 -700.7072 -182.4919 39.5672 -111.4154 -22.3725 -35.1960 3.3040 -6111.1379 -5872.2716 -353.6264 20.4365 -5.4767 -33.2492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:21,13,18,16,14,10,8,9,17,26,24,25,6,7,19,23,11,12,20,22,15,5,4,3,2,1/E:(7,8)(13,14)/CRV:10.3,11.3,12.3,16.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s12;;s1s3s5;s14;s14;s16;s2s17;s5;s18;s2;s20s22;s20;s22;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s5;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6911225 0.0380804 0.0373227 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 16078 LenP2D= 48565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.17D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1153.64217303554 -1153.70547008205 -0.063297046514 -1154.09386032084 -0.388390238789 -1152.60728145756 1.486578863281 -1154.10977713083 -1.502495673265 -1154.27138407829 -0.161606947464 -1154.27226172759 -0.000877649298 -1154.27255871507 -0.000296987484 -1154.27261291929 -0.000054204222 -1154.27322766741 -0.000614748115 -1154.27323780326 -0.000010135853 -1154.27323243400 0.000005369262 -1154.27323981741 -0.000007383414 -1154.27324001408 -0.000000196664 -1154.27324001880 -0.000000004726 -1154.27324001892 -0.000000000114 -1154.27324001895 -0.000000000035 -1154.27324002 17 1.150085912063e+03 -7.046316543993e+03 2.563430345421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48001361e-01 -1.92277976e-01 9.09005339e-02 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017634648 -0.023885329 0.013022397 0.008778101 -0.029604771 0.015547601 0.013477760 0.041411608 -0.020594436 -0.002541375 -0.006487539 -0.001229354 0.011002162 -0.018807736 0.004332740 0.010635583 -0.008222288 -0.001983623 0.010873655 -0.001145884 -0.010907615 0.002515432 -0.000292393 0.002662735 0.001830851 0.001647279 -0.002000858 0.003268404 0.001355550 -0.000759283 -0.002816769 -0.008521570 0.001713443 0.028893002 -0.006501513 -0.014408054 -0.004235489 -0.007009558 0.002237487 -0.001106790 -0.001041385 0.000201130 -0.029865314 -0.013864656 0.015088386 0.003825396 0.003850571 -0.000546707 0.000101082 -0.001794738 0.004733180 0.002585003 -0.002104716 0.002653693 -0.025060035 0.001256279 -0.004954797 0.009735804 0.009206673 -0.004937524 -0.005541288 0.000416394 -0.002399116 0.004731768 0.008702971 -0.003563504 -0.003453494 -0.015732833 0.009055000 0.003561611 0.026736644 -0.011736113 -0.004193398 0.021050356 -0.006348342 -0.001572215 -0.002888360 0.001645939 -0.004771873 -0.005291290 0.002175446 -0.003218915 0.012200635 0.008545225 -0.004889329 0.012020075 0.006791530 -0.007458607 -0.002811410 -0.002433162 0.003031417 -0.000128645 0.007214078 0.000071300 -0.005948347 -0.003060260 0.000396021 -0.005795298 -0.003180655 -0.001080223 0.005959448 -0.004802988 0.007190606 0.001350133 -0.001502836 -0.001347105 0.007111328 0.003949564 0.002867659 -0.005650296 0.003094754 -0.007279267 0.012230261 0.000578775 -0.001731191 0.009027186 -0.001548846 -0.003982598 -0.000482643 -0.005491384 0.005140630 0.003337819 0.000759034 0.001787871 -0.003951884 0.005752182 0.000934552 0.002696954 -0.008093525 -0.002517022 0.007626658 0.002806632 -0.001828169 -0.002454598 0.007435729 0.001828978 -0.007429960 -0.002691552 -0.001346744 -0.000841908 0.006890794 0.003177809 -0.004645251 -0.003987471 0.001857229 0.002665555 -0.007515712 -0.000847216 0.007925337 0.002225435 0.004041710 0.004359789 -0.006309855 -0.004277187 0.008994493 0.001634677 0.003353434 -0.005291000 0.001030106 0.000919049 -0.006952756 -0.002262139 -0.001675855 -0.001898832 0.006760925 -0.007696330 0.000143508 -0.002488020 -0.002277414 -0.005472692 0.002335788 0.009560244 -0.006036583 -0.000385192 -0.006599893 0.000444257 0.001402919 0.000871628 0.005260900 -0.002154403 0.041411608 0.008644923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1154.29877891758 -1154.29878999157 -0.000011073993 -1154.29878996365 0.000000027917 -1154.29879003880 -0.000000075145 -1154.29879003972 -0.000000000921 -1154.29879004218 -0.000000002464 -1154.29879004229 -0.000000000106 -1154.29879004 7 1.148410221070e+03 -6.979325871552e+03 2.531105920527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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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105.846752 105.843140 105.841692 1.148410221070D+03 PT7697.900S Sat May 6 00:45:29 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 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 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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13238 0.85933 0.94540 0.90918 1.01083 1.12934 1.27902 0.23763 0.33963 0.48391 1.13233 0.85935 0.94384 0.91053 0.95995 1.17033 1.29940 0.15902 0.38183 0.45830 1.13251 0.85919 0.97211 0.85601 1.25177 1.06594 1.06870 0.39965 0.26927 0.39963 1.15938 0.83091 0.82704 0.76017 0.93917 0.98857 1.08672 0.10940 0.12654 0.26227 1.15908 0.83119 0.82026 0.73922 0.96065 1.00250 1.17447 0.11036 0.20655 0.46210 1.17436 0.81421 0.73293 0.62461 0.85881 0.93045 0.83222 0.07010 0.20268 0.12890 1.17434 0.81420 0.73167 0.63299 0.90786 0.78924 0.93001 0.10108 0.07048 0.21453 1.17429 0.81423 0.72433 0.62079 0.86537 0.87500 0.91750 0.09789 0.11370 0.18377 1.17429 0.81424 0.72402 0.62288 0.85449 0.91813 0.88712 0.06130 0.18382 0.15207 1.17431 0.81428 0.72417 0.61359 0.90165 0.86742 0.88358 0.18902 0.10041 0.13106 1.17434 0.81414 0.73503 0.62752 0.81440 0.93345 0.88704 0.07126 0.19641 0.10521 1.17452 0.81394 0.75154 0.54880 0.64496 0.94582 0.92995 -0.00875 0.07621 0.09238 1.17422 0.81430 0.72578 0.69395 0.92996 0.87012 0.92181 0.21269 0.14952 0.22120 1.17430 0.81425 0.72318 0.61915 0.85637 0.88360 0.91361 0.05632 0.14412 0.17460 1.17450 0.81430 0.79966 0.14879 0.84876 0.83186 0.78998 0.11335 0.07972 0.15593 1.17432 0.81424 0.72513 0.61271 0.85836 0.87957 0.91227 0.03943 0.14045 0.19190 1.17427 0.81418 0.72384 0.62416 0.85589 0.88399 0.92834 0.05780 0.13475 0.20799 1.17431 0.81428 0.72436 0.60776 0.85385 0.88263 0.91286 0.05636 0.14170 0.18660 1.17442 0.81412 0.74512 0.62873 0.73957 0.88117 0.95905 0.03429 0.13243 0.19972 1.17441 0.81410 0.76721 0.29458 0.84922 0.90472 0.81320 -0.11970 -0.19186 0.17520 1.17426 0.81436 0.72494 0.68469 0.89131 0.89540 0.91265 0.18127 0.19078 0.22458 1.17447 0.81402 0.77813 0.28757 0.81131 0.91149 0.80751 -0.10935 -0.06945 0.17819 1.17425 0.81409 0.73825 0.58399 0.89819 0.92262 0.83628 0.16057 0.23729 0.26558 1.17431 0.81413 0.74689 0.55805 0.95703 0.88304 0.79882 0.13506 0.08325 0.24092 1.17429 0.81418 0.74433 0.53242 0.93404 0.89112 0.82007 0.10588 0.09383 0.27559 1.17442 0.81407 0.75341 0.54680 0.91124 0.93167 0.75873 -0.06319 0.13457 0.23822 0.51789 0.27223 0.51079 0.31824 0.51042 0.31406 0.51750 0.25287 0.51381 0.29513 0.51215 0.28629 0.51227 0.28552 0.51368 0.29253 0.51561 0.27092 0.51297 0.29734 0.51484 0.28450 0.51216 0.26499 0.51378 0.24461 0.51018 0.26487 0.50458 0.25785 0.50920 0.27750 0.51322 0.29820 0.51315 0.30017 0.51326 0.29658 0.51324 0.29628 0.51173 0.27531 0.51163 0.27424 0.51402 0.29086 0.51401 0.29136 0.51448 0.27956 0.51456 0.28055 0.49023 0.17811 0.51081 0.27863 0.51083 0.27875 0.51127 0.27217 0.51135 0.24100 0.50693 0.19344 0.51670 0.23398 0.51604 0.26235 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 55 56 57 58 59 60 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.326638 -0.274883 -0.274769 -0.090162 -0.466371 -0.369279 -0.366390 -0.386870 -0.392361 -0.399483 -0.358802 0.030639 -0.713548 -0.359502 0.243146 -0.348372 -0.405204 -0.354707 -0.308627 0.518940 -0.694252 0.416113 -0.631094 -0.391497 -0.385757 -0.199955 0.209879 0.170966 0.175522 0.229625 0.191060 0.201556 0.202215 0.193789 0.213463 0.189686 0.200664 0.222853 0.241613 0.224943 0.237566 0.213294 0.188583 0.186672 0.190158 0.190478 0.212958 0.214135 0.195119 0.194626 0.205957 0.204882 0.331661 0.210558 0.210422 0.216566 0.247654 0.299630 0.249316 0.221614 0.00000 -5.98372879e-01 -2.30473927e-01 4.68563288e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5209 -0.5858 1.1910 2.0186 -128.8334 -154.4939 -160.8439 -7.1913 5.9445 -0.6018 19.2237 -6.4368 -12.7869 -7.1913 5.9445 -0.6018 -39.2073 27.4848 80.1845 4.1988 37.3116 43.1505 13.5820 1.2191 19.1736 1.6905 -34483.8655 -1481.3398 -905.8518 -214.1429 82.5885 -128.1778 47.4545 -179.5593 91.2890 -6247.6249 -6083.4753 -399.7772 24.6709 -25.5907 -47.4257 0 -1154.29879 8.983E-9 3.98E-6 14.2923378,-4.7856237,-9.5067141,-5.3465845,4.4195665,-0.4474277 C01 [X(C21H34N2O3)] -0.5983729 -0.2304739 0.4685633 @ -0.000003033 0.000006572 0.000008220 -0.000010610 0.000001931 0.000000795 0.000005910 0.000012391 -0.000003981 -0.000004362 0.000003033 0.000004028 0.000007603 0.000001039 -0.000001864 0.000002190 -0.000002038 -0.000001347 0.000001534 -0.000004331 0.000001236 -0.000000037 -0.000002459 0.000002629 -0.000001192 -0.000002559 -0.000003046 0.000002143 -0.000002603 0.000000752 0.000002495 -0.000003955 0.000007061 0.000000482 -0.000007197 -0.000012501 -0.000002699 -0.000001007 -0.000002033 -0.000001325 0.000002133 -0.000000916 -0.000011298 -0.000024971 -0.000000367 0.000001279 0.000004416 -0.000000727 -0.000000016 0.000000216 -0.000001179 -0.000000927 0.000002559 -0.000000368 0.000007179 -0.000000709 -0.000001565 -0.000001216 0.000000054 -0.000005002 -0.000000910 0.000004598 -0.000000140 0.000011838 0.000000465 -0.000002205 -0.000002197 -0.000003507 -0.000001181 -0.000003373 0.000008223 0.000004958 0.000003331 0.000006745 -0.000003216 -0.000002447 -0.000006517 -0.000001659 -0.000000949 0.000000333 0.000002839 0.000000101 0.000000176 0.000001861 0.000001080 -0.000000401 -0.000000548 0.000000845 -0.000004600 -0.000002392 0.000000146 -0.000000623 0.000000766 -0.000001161 -0.000001045 0.000002112 0.000001001 -0.000003508 0.000000238 0.000000513 -0.000004200 -0.000001578 -0.000000727 -0.000002391 -0.000000324 0.000000088 -0.000001491 -0.000001717 -0.000002702 -0.000000542 0.000001566 0.000000535 -0.000000193 -0.000002069 -0.000000204 -0.000002727 0.000004568 -0.000000125 -0.000002517 0.000005518 0.000000397 -0.000004644 0.000004445 0.000001741 -0.000001953 0.000005294 0.000000050 0.000000761 -0.000000380 0.000001130 0.000003687 -0.000002099 -0.000001070 0.000004329 -0.000000239 -0.000000552 0.000003176 0.000001247 -0.000001525 0.000003083 0.000000178 0.000000565 0.000003124 0.000000705 0.000000129 0.000002966 -0.000001055 0.000000709 0.000004162 -0.000002411 -0.000001651 0.000001039 -0.000000957 0.000001286 0.000002349 -0.000001944 -0.000000624 0.000002243 0.000011296 0.000000335 0.000004559 0.000001147 -0.000000914 0.000005546 -0.000000196 0.000000516 0.000004412 -0.000001327 -0.000001969 0.000000375 -0.000002384 0.000001625 -0.000004990 -0.000003319 -0.000001216 -0.000002478 -0.000002175 0.000002254 -0.000000539 -0.000003046 328.2362999999998 AuxInfo=1/0/N:21,13,18,16,14,10,8,9,17,26,24,25,6,7,19,23,11,12,20,22,15,5,4,3,2,1/E:(7,8)(13,14)/CRV:10.3,11.3,12.3,16.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s12;;s1s3s5;s14;s14;s16;s2s17;s5;s18;s2;s20s22;s20;s22;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s5;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000038633 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C21H34N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:21,13,18,16,14,10,8,9,17,26,24,25,6,7,19,23,11,12,20,22,15,5,4,3,2,1/E:(7,8)(13,14)/CRV:10.3,11.3,12.3,16.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s12;;s1s3s5;s14;s14;s16;s2s17;s5;s18;s2;s20s22;s20;s22;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s5;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12056.inp" -scrdir="/scratch/" chk=000038633-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 000038633 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000324 0.000070 0.077653 0.022333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.277656e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2145.5109512703 328 760 328 99 99 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 60 60 60 1.00e+00 60 T C21H34N2O3 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 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:21,13,18,16,14,10,8,9,17,26,24,25,6,7,19,23,11,12,20,22,15,5,4,3,2,1/E:(7,8)(13,14)/CRV:10.3,11.3,12.3,16.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s12;;s1s3s5;s14;s14;s16;s2s17;s5;s18;s2;s20s22;s20;s22;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s5;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6911226 0.0380804 0.0373227 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= 25200 NPrTT= 125898 LenC2= 16078 LenP2D= 48565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.17D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1153.70654751015 -1153.71714876589 -0.010601255740 -1154.08978861186 -0.372639845970 -1152.57704043942 1.512748172442 -1154.14849455797 -1.571454118555 -1154.29684243645 -0.148347878481 -1154.29817802284 -0.001335586391 -1154.29860214802 -0.000424125173 -1154.29869302100 -0.000090872983 -1154.29879130522 -0.000098284217 -1154.29879918257 -0.000007877350 -1154.29879463126 0.000004551305 -1154.29880201821 -0.000007386952 -1154.29880224763 -0.000000229414 -1154.29880225521 -0.000000007583 -1154.29880225537 -0.000000000161 -1154.29880225536 0.000000000013 -1154.29880226 17 1.148410192185e+03 -6.979325633904e+03 2.531105688194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345910 IEndB= 345910 NGot= 939524096 MDV= 939302739 LenX= 939302739 LenY= 939194714 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523164 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 4.65D+02 1.02D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.35D+02 2.15D+00. 180 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 5.33D-01 7.34D-02. 179 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.81D-04 9.03D-04. 92 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.98D-08 1.66D-05. 10 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 2.18D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 8.34D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 826 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.801 -4.775 236.478 -6.059 0.107 173.748 518.933 -0.918 447.698 -18.491 -2.206 286.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6101.800S Sat May 6 01:11:07 2017 -18.79426 -18.78593 -18.74780 -14.04296 -13.98376 -10.04625 -9.96222 -9.95553 -9.95254 -9.95110 -9.91550 -9.91311 -9.90798 -9.90469 -9.90132 -9.89901 -9.89656 -9.89641 -9.89120 -9.89103 -9.89072 -9.88659 -9.88642 -9.88432 -9.88165 -9.88124 -1.00407 -0.96203 -0.92379 -0.86937 -0.83608 -0.76949 -0.73327 -0.72375 -0.70222 -0.69779 -0.67620 -0.67274 -0.66746 -0.63640 -0.61769 -0.59689 -0.57711 -0.55919 -0.55649 -0.55181 -0.53095 -0.52170 -0.51631 -0.50583 -0.49279 -0.48534 -0.47716 -0.43993 -0.43949 -0.43728 -0.42537 -0.41379 -0.41225 -0.41109 -0.40944 -0.39841 -0.39199 -0.38679 -0.38157 -0.37563 -0.37384 -0.36993 -0.36292 -0.35627 -0.35546 -0.34761 -0.34466 -0.34262 -0.33819 -0.33338 -0.32779 -0.32386 -0.32212 -0.31295 -0.30998 -0.30926 -0.29690 -0.29499 -0.28899 -0.28715 -0.28389 -0.28141 -0.27769 -0.27658 -0.27244 -0.26930 -0.26577 -0.25650 -0.24430 -0.22683 -0.19829 -0.18671 -0.15995 -0.03995 -0.02624 0.01300 0.05014 0.05465 0.06887 0.08072 0.08500 0.08900 0.09513 0.09752 0.10049 0.10371 0.10639 0.10884 0.11191 0.11219 0.11766 0.12553 0.13212 0.13522 0.13672 0.13961 0.14093 0.14426 0.14834 0.15262 0.15538 0.15683 0.15703 0.16450 0.16701 0.17125 0.17168 0.17713 0.17898 0.18666 0.18957 0.18968 0.19195 0.19385 0.19844 0.20180 0.20300 0.20632 0.20789 0.21017 0.21143 0.21342 0.21831 0.22319 0.22524 0.22714 0.23381 0.24035 0.24237 0.24871 0.25322 0.25767 0.26075 0.26281 0.27027 0.27665 0.27735 0.28242 0.28400 0.28627 0.29108 0.29590 0.29892 0.30393 0.30628 0.30836 0.31610 0.31833 0.32731 0.32963 0.33309 0.33541 0.34092 0.34188 0.34556 0.35161 0.36113 0.36500 0.36580 0.36960 0.37644 0.37968 0.38043 0.39230 0.39522 0.40758 0.40875 0.41154 0.41697 0.42623 0.42862 0.43063 0.43611 0.43775 0.44298 0.44791 0.45515 0.45972 0.47310 0.47961 0.48149 0.48523 0.48919 0.49653 0.49915 0.51744 0.51800 0.52457 0.52557 0.53828 0.54310 0.55479 0.55761 0.57584 0.60150 0.60613 0.61719 0.63328 0.64690 0.64871 0.66643 0.70651 0.71625 0.73808 0.74819 0.76369 0.79131 0.81223 0.82427 0.83168 0.83714 0.83805 0.85222 0.85908 0.86151 0.87133 0.89948 0.90808 0.91039 0.91400 0.92407 0.94126 0.94319 0.95310 0.96397 0.96902 0.98079 0.98581 0.99158 0.99430 0.99654 0.99930 1.00445 1.02293 1.02661 1.03423 1.05363 1.06799 1.07461 1.08248 1.08771 1.08861 1.10887 1.10922 1.11788 1.13110 1.13745 1.13801 1.14081 1.14696 1.14987 1.15858 1.17163 1.17942 1.18112 1.19301 1.20018 1.20277 1.23413 1.23876 1.24783 1.28068 1.30278 1.32841 1.34441 1.36264 1.38568 1.40745 1.45593 1.46552 1.48310 1.50897 1.57247 1.71645 1.75933 1.81018 22.29208 22.39251 22.48055 22.48385 22.51799 22.54637 22.55281 22.56577 22.59126 22.59958 22.60198 22.64148 22.64805 22.65134 22.65391 22.67071 22.67565 22.67873 22.68007 22.70256 22.78232 31.49853 31.55472 41.53553 41.54788 41.57127 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 55 56 57 58 59 60 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.326600 -0.274915 -0.274667 -0.090089 -0.466311 -0.369477 -0.366773 -0.386660 -0.392089 -0.399699 -0.358605 0.030631 -0.713531 -0.359482 0.242897 -0.348360 -0.405168 -0.354634 -0.308639 0.518800 -0.694251 0.416261 -0.631034 -0.391532 -0.385909 -0.199909 0.209888 0.170976 0.175581 0.229685 0.191037 0.201525 0.202182 0.193773 0.213472 0.189740 0.200634 0.222837 0.241652 0.224932 0.237574 0.213284 0.188569 0.186662 0.190146 0.190469 0.212937 0.214117 0.195103 0.194604 0.205968 0.204877 0.331657 0.210545 0.210413 0.216558 0.247681 0.299719 0.249332 0.221615 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 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 -0.326600 -0.274915 -0.274667 -0.090089 -0.134654 0.011387 0.038493 0.005901 0.003866 0.003513 0.064866 0.272284 -0.037741 0.015749 0.242897 0.032254 0.021886 0.035073 0.102206 0.518800 -0.056735 0.416261 -0.383353 -0.091813 -0.136577 0.021706 0.00000 -5.95789248e-01 -3.23205424e-01 4.14109487e-01 3.93800623e+02 -4.77516817e+00 2.36477947e+02 -6.05920755e+00 1.06634469e-01 1.73747691e+02 -5.6734 -2.1105 -0.0022 -0.0006 0.0030 4.8362 10.3663 13.1131 24.3301 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.0732 12.9509 23.9450 28.2267 31.7119 48.9996 55.6446 62.0340 75.3445 78.0541 88.2374 89.9482 116.1286 127.7505 133.7599 150.2525 155.6838 188.5488 206.3231 223.9916 224.8407 226.0093 235.7208 242.9753 254.3978 262.8963 289.2472 317.4667 339.3783 356.3017 384.7270 404.5531 413.8665 421.2666 436.8877 450.3486 454.4449 475.9180 499.1469 566.2906 591.7433 600.3907 616.6583 651.1076 689.4945 700.3765 704.0447 727.7502 747.8138 751.2535 766.9553 780.7563 802.5543 810.6009 842.2137 849.3147 854.0543 869.3937 882.6660 883.6989 884.2921 890.5782 894.1477 904.7131 932.6125 957.2244 969.9267 978.7767 984.3576 988.1924 995.8740 1011.6523 1026.5630 1043.6347 1047.5433 1049.1053 1060.4281 1070.9967 1083.8230 1100.4710 1102.7762 1116.3787 1126.2640 1137.3256 1146.0929 1147.8602 1151.2900 1156.8035 1161.0275 1170.5207 1194.0424 1196.3837 1215.4112 1237.0099 1246.3299 1257.3995 1264.8607 1272.6489 1279.4083 1281.6482 1288.5386 1291.8183 1293.3884 1294.4922 1311.3541 1314.4307 1330.1765 1336.0999 1338.7959 1340.9099 1344.5650 1350.8503 1355.8803 1372.8163 1377.6394 1378.1938 1387.7579 1389.6193 1395.0258 1421.4076 1451.3836 1458.4486 1460.0707 1465.8198 1466.4231 1467.6911 1468.5681 1469.5690 1472.8924 1475.7923 1475.8281 1479.3341 1480.9513 1484.5761 1488.2736 1492.8675 1525.2642 1595.3255 1625.8104 1657.4972 2827.0527 2838.2652 2903.4420 2944.2369 2952.5916 2957.5690 2966.3708 2968.1913 2972.1302 2983.0146 2986.0029 2989.9661 2990.1050 2993.2541 3001.3393 3006.0822 3021.2564 3025.8451 3031.1899 3032.5487 3040.0290 3043.6419 3045.1666 3054.1506 3060.9722 3068.8050 3071.9162 3091.9179 3100.3916 3137.3332 3140.8300 3172.8166 3198.4438 3543.1756 4.4046 4.4843 4.6539 4.2807 3.1237 2.7421 2.2663 3.4320 4.5573 4.7158 3.2691 4.2376 1.7700 3.0012 3.4875 2.4620 3.2720 2.5212 2.3875 2.0772 1.3346 1.6241 5.2032 1.9946 4.2224 3.8815 2.4923 4.7827 3.5952 2.5177 1.9665 3.2810 3.3564 3.9000 2.4873 2.7248 2.9692 2.8264 3.8871 2.1822 5.6810 3.0277 5.3693 1.6493 2.0454 4.6833 6.4390 1.0668 4.9449 1.1017 3.8974 1.3746 1.4815 1.1509 2.6941 2.1388 1.9734 1.6936 2.5111 1.4232 2.2753 2.2519 1.2236 2.6961 1.5407 1.3124 6.7314 1.2950 6.5293 1.1396 2.4404 3.8336 3.1536 2.0944 2.1202 3.0480 1.6774 2.6044 2.0497 1.6349 1.9634 2.4085 2.7784 1.5756 1.6529 1.4249 1.9285 2.0469 2.1297 1.9526 1.3281 1.5442 1.7068 1.2882 1.3042 1.2748 1.1968 2.1270 1.0743 1.4182 1.1424 1.1060 1.3574 1.3029 1.4066 1.5299 1.2941 1.4026 1.4213 1.4435 1.4583 1.4235 1.6447 1.3735 1.3266 1.6881 1.2170 1.4305 3.7361 2.7395 1.0910 1.0800 1.0865 1.0715 1.0919 1.0737 1.0796 1.0474 1.0861 1.0429 1.0687 1.1366 1.0944 1.7254 1.2618 1.1467 2.2411 5.3471 6.5958 8.5967 1.0712 1.0703 1.0683 1.0552 1.0588 1.0589 1.0626 1.0595 1.0360 1.0615 1.0610 1.0979 1.0356 1.0593 1.1053 1.1024 1.0889 1.0878 1.1046 1.0950 1.0892 1.0911 1.1014 1.1036 1.1049 1.1008 1.0993 1.0993 1.0999 1.0886 1.0917 1.0938 1.0950 1.0760 0.0000 0.0004 0.0016 0.0020 0.0019 0.0039 0.0041 0.0078 0.0152 0.0169 0.0150 0.0202 0.0141 0.0289 0.0368 0.0327 0.0467 0.0528 0.0599 0.0614 0.0398 0.0489 0.1703 0.0694 0.1610 0.1581 0.1229 0.2840 0.2440 0.1883 0.1715 0.3164 0.3387 0.4078 0.2797 0.3256 0.3613 0.3772 0.5706 0.4123 1.1720 0.6430 1.2030 0.4120 0.5729 1.3535 1.8805 0.3329 1.6293 0.3664 1.3507 0.4937 0.5622 0.4456 1.1259 0.9090 0.8481 0.7542 1.1527 0.6548 1.0483 1.0523 0.5764 1.3002 0.7895 0.7085 3.7311 0.7310 3.7275 0.6557 1.4260 2.3116 1.9581 1.3440 1.3708 1.9765 1.1114 1.7601 1.4186 1.1665 1.4068 1.7686 2.0765 1.2008 1.2792 1.1062 1.5060 1.6139 1.6914 1.5762 1.1156 1.3023 1.4855 1.1614 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