Gaussian 09 GINC-KIMIK2035 CBGUSER 000027442 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.24879999999985 0 1 AuxInfo=1/0/N:23,24,15,13,21,8,22,17,18,7,6,11,10,14,16,19,12,4,20,5,9,3,2,1/E:(8,9)/CRV:1.3,2.3,5.3,7.3,16.3,17.3,19.3,21.3/rA:52NNCCCCCCC3CCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s4;s2s3;s5;s1s6;s9s10;s7;s1;s8s13;s14;s16;s16s17;s12;s2s19;s19;s20;s21;s22s23;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s2;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31592.inp" -scrdir="/scratch/" chk=000027442.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 000027442 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 5 11 14 9 20 48 4 6 7 9 5 8 25 10 26 11 27 28 13 29 30 15 31 32 12 12 33 34 35 36 19 15 37 38 16 39 40 41 42 17 18 43 18 44 45 46 47 20 21 22 23 49 24 50 24 51 52 1.4778 1.4655 1.4594 1.366 1.3785 1.0107 1.5634 1.5529 1.5425 1.5129 1.5588 1.5372 1.1022 1.5662 1.0961 1.5389 1.0959 1.0981 1.5304 1.0989 1.0974 1.527 1.0955 1.0966 1.3824 1.4975 1.0984 1.0941 1.0969 1.0975 1.4229 1.5256 1.0964 1.0959 1.5147 1.0963 1.0976 1.096 1.0972 1.4854 1.4856 1.0826 1.5006 1.0831 1.0833 1.0835 1.0829 1.3989 1.4096 1.3996 1.3994 1.0863 1.3975 1.0848 1.393 1.0868 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 9 9 20 4 4 4 6 6 7 3 3 3 5 5 8 1 1 1 4 4 10 3 3 3 11 11 27 3 3 3 13 13 29 4 4 4 15 15 31 2 2 3 5 5 5 12 12 33 1 1 1 6 6 35 9 9 10 7 7 7 15 15 37 1 1 1 16 16 39 8 8 8 13 13 41 14 14 14 17 18 16 16 18 18 44 16 16 17 17 46 12 12 20 2 2 19 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 14 14 20 48 48 6 7 9 7 9 9 5 8 25 8 25 25 4 10 26 10 26 26 11 27 28 27 28 28 13 29 30 29 30 30 15 31 32 31 32 32 3 12 12 12 33 34 33 34 34 6 35 36 35 36 36 10 19 19 15 37 38 37 38 38 16 39 40 39 40 40 13 41 42 41 42 42 17 18 43 43 43 44 45 44 45 45 46 47 46 47 47 20 21 21 19 22 22 23 49 49 24 50 50 24 51 51 23 52 52 114.3213 113.2814 111.3145 109.7515 125.5046 124.7436 109.0515 109.7953 106.0262 111.7165 108.1283 111.9247 108.7334 112.3606 108.6188 113.5015 107.3007 106.0766 109.2502 115.9515 109.3644 109.5188 105.4441 106.7798 113.1124 110.5741 110.2527 107.9562 108.6965 105.9658 113.4827 109.5103 110.4792 108.1067 108.8423 106.1317 110.7885 111.5589 109.5563 109.3488 109.0764 106.3897 126.7026 108.3809 124.8544 112.882 107.8695 111.8188 107.4392 110.3623 106.1077 112.4999 111.1139 109.4573 110.075 107.4088 106.009 122.5255 107.4021 130.0711 112.3424 109.2311 109.9937 109.309 109.5201 106.2572 111.4916 112.0968 108.7333 108.8331 109.3314 106.1901 112.1692 109.6057 109.2994 109.6095 109.2468 106.76 118.1919 118.193 113.6342 118.947 117.3992 119.4855 117.784 117.3862 117.7678 114.1852 117.8476 119.4911 117.6036 117.6403 114.0915 106.9696 134.3307 118.6995 107.4874 129.952 122.5603 119.2765 120.7823 119.9411 117.6505 121.4127 120.9368 120.7763 119.5172 119.7065 121.0367 119.4064 119.5569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 11 11 11 14 14 14 5 5 5 14 14 14 5 5 5 11 11 11 20 20 48 48 9 9 48 48 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 7 7 3 3 3 8 8 8 25 25 25 3 3 3 5 5 5 25 25 25 1 1 1 4 4 4 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 3 3 5 5 33 33 34 34 9 9 10 10 7 7 7 37 37 37 38 38 38 1 1 1 39 39 39 40 40 40 14 14 43 43 14 14 43 43 44 44 45 45 12 12 21 21 12 12 20 20 2 2 19 19 19 19 49 49 20 20 50 50 21 21 51 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 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 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 5 5 5 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 20 20 20 20 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 10 26 4 10 26 6 35 36 6 35 36 16 39 40 16 39 40 3 12 3 12 19 22 19 22 5 8 25 5 8 25 5 8 25 11 27 28 11 27 28 11 27 28 13 29 30 13 29 30 13 29 30 2 12 2 12 2 12 1 10 26 1 10 26 1 10 26 15 31 32 15 31 32 15 31 32 12 33 34 12 33 34 12 33 34 1 35 36 1 35 36 1 35 36 15 37 38 15 37 38 15 37 38 13 41 42 13 41 42 13 41 42 10 19 10 19 9 19 9 19 9 19 20 21 20 21 8 41 42 8 41 42 8 41 42 17 18 43 17 18 43 17 18 43 44 45 44 45 46 47 46 47 46 47 46 47 2 22 2 22 23 49 23 49 24 50 24 50 24 51 24 51 23 52 23 52 22 52 22 52 -59.6566 64.6451 -174.5997 171.3876 -64.3107 56.4445 52.8476 -71.0848 172.1741 -177.2161 58.8515 -57.8896 -51.1303 71.1656 -171.7408 178.3908 -59.3133 57.7803 178.1685 0.9375 -1.6203 -178.8513 -0.5873 179.6031 179.2035 -0.6061 -57.4873 69.0128 -173.9502 179.8062 -53.6937 63.3433 58.7239 -174.7761 -57.7391 51.5324 -69.6812 173.4684 173.0793 51.8657 -64.9847 -63.3269 175.4595 58.6091 51.5737 -69.3188 174.1307 -69.5424 169.5651 53.0146 169.0358 48.1433 -68.4072 155.1223 -28.0803 -88.0444 88.753 35.4236 -147.779 61.3212 -66.6731 178.7631 -64.5187 167.487 52.9232 178.6269 50.6326 -63.9312 56.0324 -66.0434 176.4199 179.9203 57.8444 -59.6923 -62.5116 175.4126 57.8759 -85.6636 155.7913 39.4911 38.4992 -80.0458 163.6539 152.2018 33.6567 -82.6435 -48.4705 76.0359 -168.9835 74.2106 -161.283 -46.3024 -171.2747 -46.7683 68.2123 -52.2199 -173.6866 70.0539 69.4593 -52.0074 -168.2668 -175.6773 62.856 -53.4035 -55.2383 -177.233 66.0829 68.1207 -53.8739 -170.558 -175.9111 62.0943 -54.5899 179.4782 -0.9032 2.1835 -178.1979 -7.0427 173.4328 111.7528 -67.7716 -132.9836 47.492 0.5407 -179.6079 -179.8795 -0.0281 53.3671 175.3596 -67.9843 174.7893 -63.2182 53.4379 -69.1747 52.8178 169.4739 -60.1611 -130.0883 86.3489 175.6832 105.756 -37.8068 60.0981 -9.8291 -153.3918 -1.9384 144.1496 -146.6509 -0.5629 -144.3831 1.6302 -2.1808 143.8325 142.4335 -0.1071 -0.147 -142.6875 0.0195 179.8464 -179.8593 -0.0325 -179.8575 0.1245 -0.0196 179.9624 179.8535 -0.145 0.069 -179.9295 0.0333 -179.9906 -179.9489 0.0272 -0.0544 179.9813 179.9441 -0.0201 0.0047 179.9688 -179.9714 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101164 LenC2= 17946 LenP2D= 56627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.10D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00495 0.00509 0.00614 0.00711 0.00755 0.00848 0.01182 0.01270 0.01437 0.01559 0.01861 0.01939 0.01975 0.02017 0.02021 0.02036 0.02081 0.02105 0.02128 0.02138 0.02153 0.02161 0.02357 0.02378 0.02602 0.03104 0.03211 0.03236 0.03539 0.03727 0.03777 0.03988 0.04024 0.04117 0.04133 0.04209 0.04469 0.04615 0.04762 0.04846 0.04900 0.05018 0.05152 0.05434 0.05507 0.05601 0.05694 0.05737 0.05812 0.06271 0.06845 0.07129 0.08084 0.08137 0.08163 0.08205 0.08251 0.08352 0.08988 0.09252 0.09271 0.09326 0.09659 0.09726 0.10413 0.10564 0.10697 0.11002 0.11233 0.12110 0.13111 0.13841 0.14585 0.15229 0.15509 0.15893 0.15989 0.16000 0.16000 0.16001 0.16070 0.17136 0.17395 0.18722 0.19392 0.20585 0.21998 0.22613 0.23778 0.23841 0.24297 0.24526 0.24777 0.25158 0.25973 0.26242 0.27133 0.27203 0.27475 0.27589 0.28837 0.29163 0.29288 0.29964 0.30041 0.30660 0.31300 0.32793 0.33445 0.33719 0.33817 0.33882 0.33931 0.33959 0.33971 0.33987 0.34006 0.34042 0.34073 0.34079 0.34110 0.34135 0.34159 0.34191 0.34264 0.34369 0.34662 0.34930 0.35163 0.35217 0.35282 0.35452 0.35585 0.35617 0.35642 0.35659 0.35797 0.38530 0.39551 0.40642 0.41409 0.43210 0.44962 0.45719 0.45875 0.46161 0.47079 0.48846 0.49782 RFO step: Lambda=-9.31959776D-08. 1 2 0.00105496 0.00000077 0.00000058 0.00000035 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 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 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 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 2.81955 2.80606 2.80563 2.65979 2.64824 1.92240 2.96514 2.96003 2.94276 2.86138 2.93619 2.91932 2.10045 2.97303 2.08976 2.91485 2.08751 2.09391 2.92719 2.09676 2.09993 2.92386 2.08945 2.09509 2.63605 2.85576 2.09894 2.09718 2.11225 2.09402 2.74022 2.92490 2.09272 2.09333 2.87884 2.11937 2.09550 2.09265 2.09832 2.89927 2.90631 2.07237 2.90528 2.06731 2.06747 2.06727 2.06913 2.72864 2.68321 2.66633 2.66380 2.07151 2.66721 2.07148 2.69499 2.07110 2.07099 1.99164 2.01171 1.94543 1.90637 2.18312 2.19234 1.90103 1.92025 1.84174 1.94235 1.89781 1.95729 1.90366 1.96283 1.86675 1.97782 1.86856 1.87834 1.90705 2.01487 1.85055 1.92109 1.88103 1.88362 1.95638 1.91339 1.91167 1.90068 1.90545 1.87442 1.97227 1.89308 1.92091 1.89855 1.90750 1.86850 1.94153 1.91483 1.89985 1.93347 1.91749 1.85440 2.18995 1.90641 2.18546 1.95301 1.89507 1.91163 1.92280 1.93358 1.84424 1.94090 1.95647 1.88020 1.91605 1.90452 1.86310 2.13873 1.87201 2.27243 1.94425 1.90773 1.92019 1.92160 1.90997 1.85818 1.99404 1.95464 1.86214 1.89412 1.90108 1.85169 1.94970 1.92359 1.90536 1.91894 1.90115 1.86287 2.09004 2.08184 2.01163 2.02743 2.01085 2.03837 2.07166 2.06193 2.06346 1.99659 2.06511 2.05745 2.06431 2.05826 1.99233 1.86996 2.33997 2.07324 1.86994 2.27782 2.13543 2.07871 2.10357 2.10090 2.05185 2.12331 2.10803 2.11357 2.09000 2.07961 2.11355 2.08536 2.08428 -1.04300 1.13292 -3.06593 2.95583 -1.15143 0.93290 0.96282 -1.18953 3.04904 -3.00398 1.12686 -0.91776 -0.90149 1.26098 -3.00333 3.07540 -1.04531 0.97357 3.10148 0.01381 -0.09344 3.10207 -0.00947 3.13188 -3.09739 0.04396 -1.01061 1.19893 -3.02585 3.13915 -0.93449 1.12391 1.02430 -3.04933 -0.99093 0.94318 -1.16972 3.06093 3.06319 0.95029 -1.10224 -1.05560 3.11469 1.06216 0.92381 -1.18271 3.06162 -1.18496 2.99170 0.95285 2.96793 0.86140 -1.17745 2.72063 -0.48330 -1.52545 1.55381 0.63005 -2.57388 1.05227 -1.17741 3.05564 -1.14868 2.90483 0.85470 3.06634 0.83667 -1.21347 0.96480 -1.18071 3.08005 3.13393 0.98842 -1.03401 -1.08675 3.05093 1.02850 -1.49254 2.66460 0.65870 0.67607 -1.44997 2.82731 2.72460 0.59856 -1.40734 -0.90413 1.27117 -2.97579 1.21609 -2.89179 -0.85557 -3.02545 -0.85015 1.18607 -0.94340 -3.07084 1.17785 1.16001 -0.96743 -3.00192 -3.08868 1.06707 -0.96743 -0.96455 -3.10328 1.13916 1.17022 -0.96851 -3.00925 -3.06944 1.07502 -0.96573 3.12331 -0.01229 0.03547 -3.10013 -0.12126 3.01283 1.98877 -1.16032 -2.26005 0.87405 0.00636 -3.14137 -3.12862 0.00684 0.95025 3.09163 -1.15592 3.06963 -1.07217 0.96346 -1.17693 0.96445 3.00008 -1.19504 -2.42037 1.35706 2.89355 1.66823 -0.83752 0.88495 -0.34037 -2.84612 -0.00192 2.50272 -2.54891 -0.04427 -2.48706 0.02961 0.01896 2.53564 2.53991 0.02323 0.00988 -2.50680 0.00190 -3.13948 -3.13467 0.00714 -3.13898 0.00461 -0.00408 3.13952 3.13626 -0.00233 -0.00561 3.13899 -0.00013 -3.14143 3.13947 -0.00183 0.00119 -3.13886 3.13980 -0.00025 0.00165 -3.14148 -3.14023 -0.00018 0.00002 0.00001 0.00004 0.00002 0.00005 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 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-0.00024 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00003 -0.00014 0.00003 0.00001 0.00018 -0.00018 -0.00039 -0.00008 -0.00029 -0.00003 -0.00024 -0.00010 -0.00024 0.00009 -0.00005 0.00019 0.00021 0.00027 0.00014 0.00015 0.00022 0.00018 0.00019 0.00026 -0.00009 -0.00010 -0.00010 -0.00027 -0.00027 -0.00028 -0.00029 -0.00029 -0.00030 0.00017 0.00007 0.00026 0.00016 0.00025 0.00007 0.00014 -0.00005 0.00011 -0.00005 0.00004 -0.00012 0.00013 -0.00005 0.00024 0.00007 0.00005 0.00012 -0.00010 -0.00003 -0.00021 -0.00018 0.00001 0.00003 0.00006 0.00007 0.00000 0.00000 -0.00005 -0.00004 -0.00007 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 0.00011 0.00001 0.00017 0.00001 -0.00014 0.00002 0.00005 0.00006 -0.00006 0.00007 0.00002 0.00011 0.00001 -0.00004 0.00001 0.00003 0.00004 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00004 -0.00005 0.00001 0.00007 0.00012 0.00003 0.00006 0.00005 0.00004 0.00002 0.00005 0.00009 0.00000 0.00002 0.00001 0.00006 -0.00002 0.00006 0.00009 0.00004 0.00007 0.00002 0.00005 0.00006 -0.00001 -0.00005 0.00000 0.00002 0.00003 0.00002 0.00003 0.00002 0.00001 0.00015 0.00024 -0.00032 -0.00001 0.00001 -0.00009 0.00002 -0.00003 -0.00001 -0.00003 0.00007 -0.00002 0.00004 0.00007 -0.00003 0.00002 -0.00017 0.00006 0.00009 0.00002 -0.00009 -0.00013 0.00005 0.00005 -0.00004 -0.00005 0.00008 0.00021 -0.00017 -0.00002 0.00000 -0.00003 -0.00007 -0.00001 0.00000 0.00012 0.00003 -0.00006 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00006 0.00008 -0.00013 0.00015 -0.00001 -0.00002 0.00008 -0.00010 -0.00005 -0.00005 0.00009 0.00003 0.00001 0.00004 -0.00005 -0.00001 -0.00009 0.00006 0.00002 0.00001 0.00000 -0.00010 0.00000 -0.00005 -0.00005 0.00015 0.00006 -0.00006 -0.00002 -0.00002 0.00001 0.00004 0.00005 0.00014 0.00009 -0.00055 0.00024 0.00042 0.00023 0.00001 0.00026 -0.00006 -0.00024 0.00003 -0.00004 0.00009 0.00006 -0.00009 -0.00001 0.00007 -0.00007 -0.00004 -0.00001 0.00005 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00004 0.00007 -0.00003 0.00045 0.00038 0.00039 0.00053 0.00046 0.00047 -0.00039 -0.00032 -0.00027 -0.00021 -0.00014 -0.00008 0.00146 0.00132 0.00136 0.00132 0.00118 0.00122 -0.00008 -0.00005 -0.00168 -0.00165 -0.00007 0.00017 0.00154 0.00178 -0.00011 0.00000 0.00008 -0.00006 0.00004 0.00012 -0.00002 0.00008 0.00017 0.00012 -0.00008 -0.00007 0.00008 -0.00013 -0.00011 0.00008 -0.00012 -0.00011 0.00004 0.00007 -0.00002 0.00005 0.00008 0.00000 0.00000 0.00003 -0.00006 0.00013 0.00010 0.00018 0.00015 0.00018 0.00015 -0.00019 -0.00020 -0.00023 -0.00032 -0.00033 -0.00036 -0.00029 -0.00030 -0.00033 -0.00004 0.00000 0.00000 0.00008 0.00012 0.00012 -0.00008 -0.00004 -0.00004 0.00031 0.00010 0.00016 0.00035 0.00014 0.00020 0.00037 0.00017 0.00022 0.00014 0.00004 0.00009 0.00019 0.00009 0.00015 0.00018 0.00008 0.00014 -0.00009 -0.00005 -0.00004 -0.00013 -0.00009 -0.00008 0.00000 0.00004 0.00005 0.00007 0.00011 0.00007 0.00001 0.00005 0.00001 0.00004 0.00008 0.00005 0.00011 0.00014 0.00014 0.00017 -0.00038 -0.00042 -0.00022 -0.00025 -0.00016 -0.00020 -0.00018 -0.00033 -0.00015 -0.00030 0.00002 -0.00003 0.00005 -0.00008 -0.00014 -0.00005 -0.00006 -0.00011 -0.00002 0.00036 0.00024 0.00015 0.00047 0.00034 0.00026 0.00035 0.00022 0.00014 0.00013 0.00002 0.00060 0.00049 0.00024 0.00004 -0.00001 -0.00020 -0.00015 -0.00022 0.00002 -0.00006 0.00015 -0.00006 0.00027 0.00006 0.00003 0.00011 -0.00013 -0.00006 -0.00022 -0.00018 0.00005 0.00009 0.00010 0.00011 0.00003 0.00003 -0.00008 -0.00004 -0.00012 -0.00008 0.00000 -0.00003 0.00000 -0.00004 2.81958 2.80609 2.80574 2.65980 2.64841 1.92240 2.96500 2.96005 2.94281 2.86144 2.93613 2.91939 2.10046 2.97315 2.08977 2.91481 2.08753 2.09393 2.92723 2.09678 2.09995 2.92389 2.08946 2.09509 2.63601 2.85572 2.09894 2.09725 2.11237 2.09405 2.74028 2.92494 2.09275 2.09335 2.87889 2.11946 2.09550 2.09267 2.09833 2.89933 2.90629 2.07243 2.90537 2.06735 2.06753 2.06729 2.06918 2.72870 2.68320 2.66628 2.66380 2.07153 2.66724 2.07150 2.69502 2.07111 2.07099 1.99179 2.01195 1.94511 1.90636 2.18313 2.19226 1.90105 1.92022 1.84174 1.94233 1.89787 1.95727 1.90370 1.96289 1.86673 1.97784 1.86839 1.87839 1.90714 2.01489 1.85045 1.92096 1.88108 1.88367 1.95634 1.91334 1.91175 1.90089 1.90528 1.87439 1.97227 1.89306 1.92084 1.89853 1.90750 1.86862 1.94156 1.91477 1.89985 1.93346 1.91750 1.85443 2.18993 1.90642 2.18546 1.95295 1.89515 1.91150 1.92296 1.93357 1.84422 1.94098 1.95638 1.88015 1.91601 1.90461 1.86312 2.13874 1.87205 2.27238 1.94425 1.90764 1.92024 1.92162 1.90998 1.85818 1.99394 1.95464 1.86210 1.89407 1.90123 1.85175 1.94965 1.92357 1.90534 1.91895 1.90120 1.86291 2.09018 2.08194 2.01109 2.02768 2.01127 2.03860 2.07166 2.06218 2.06340 1.99635 2.06515 2.05741 2.06441 2.05832 1.99224 1.86996 2.34004 2.07317 1.86989 2.27781 2.13548 2.07875 2.10356 2.10088 2.05185 2.12330 2.10803 2.11359 2.09005 2.07955 2.11350 2.08543 2.08425 -1.04255 1.13330 -3.06554 2.95636 -1.15097 0.93338 0.96243 -1.18985 3.04877 -3.00419 1.12672 -0.91785 -0.90004 1.26229 -3.00197 3.07672 -1.04414 0.97479 3.10140 0.01376 -0.09512 3.10042 -0.00954 3.13205 -3.09584 0.04574 -1.01072 1.19893 -3.02576 3.13908 -0.93445 1.12404 1.02428 -3.04926 -0.99076 0.94330 -1.16981 3.06086 3.06327 0.95016 -1.10235 -1.05552 3.11457 1.06205 0.92385 -1.18264 3.06160 -1.18491 2.99179 0.95285 2.96792 0.86144 -1.17750 2.72076 -0.48320 -1.52527 1.55396 0.63023 -2.57372 1.05208 -1.17761 3.05542 -1.14900 2.90450 0.85434 3.06605 0.83636 -1.21380 0.96476 -1.18071 3.08005 3.13401 0.98854 -1.03389 -1.08683 3.05089 1.02846 -1.49223 2.66470 0.65886 0.67642 -1.44983 2.82751 2.72497 0.59873 -1.40712 -0.90399 1.27121 -2.97570 1.21628 -2.89170 -0.85543 -3.02527 -0.85007 1.18621 -0.94349 -3.07089 1.17781 1.15988 -0.96752 -3.00200 -3.08868 1.06711 -0.96737 -0.96448 -3.10317 1.13924 1.17022 -0.96846 -3.00924 -3.06940 1.07510 -0.96568 3.12342 -0.01215 0.03561 -3.09996 -0.12165 3.01242 1.98855 -1.16057 -2.26021 0.87385 0.00618 3.14149 -3.12877 0.00655 0.95027 3.09160 -1.15587 3.06955 -1.07231 0.96341 -1.17699 0.96434 3.00006 -1.19468 -2.42013 1.35722 2.89402 1.66858 -0.83726 0.88530 -0.34015 -2.84599 -0.00179 2.50274 -2.54831 -0.04378 -2.48682 0.02965 0.01896 2.53543 2.53976 0.02300 0.00990 -2.50686 0.00205 -3.13954 -3.13440 0.00720 -3.13895 0.00472 -0.00421 3.13946 3.13604 -0.00250 -0.00556 3.13908 -0.00002 -3.14132 3.13950 -0.00180 0.00111 -3.13890 3.13968 -0.00033 0.00165 -3.14152 -3.14023 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.006115 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.070722e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 5 11 14 9 20 48 4 6 7 9 5 8 25 10 26 11 27 28 13 29 30 15 31 32 12 12 33 34 35 36 19 15 37 38 16 39 40 41 42 17 18 43 18 44 45 46 47 20 21 22 23 49 24 50 24 51 52 1.492 1.4849 1.4847 1.4075 1.4014 1.0173 1.5691 1.5664 1.5572 1.5142 1.5538 1.5448 1.1115 1.5733 1.1059 1.5425 1.1047 1.108 1.549 1.1096 1.1112 1.5472 1.1057 1.1087 1.3949 1.5112 1.1107 1.1098 1.1178 1.1081 1.4501 1.5478 1.1074 1.1077 1.5234 1.1215 1.1089 1.1074 1.1104 1.5342 1.538 1.0966 1.5374 1.094 1.0941 1.094 1.0949 1.4439 1.4199 1.411 1.4096 1.0962 1.4114 1.0962 1.4261 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 9 9 20 4 4 4 6 6 7 3 3 3 5 5 8 1 1 1 4 4 10 3 3 3 11 11 27 3 3 3 13 13 29 4 4 4 15 15 31 2 2 3 5 5 5 12 12 33 1 1 1 6 6 35 9 9 10 7 7 7 15 15 37 1 1 1 16 16 39 8 8 8 13 13 41 14 14 14 17 18 16 16 18 18 44 16 16 17 17 46 12 12 20 2 2 19 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 14 14 20 48 48 6 7 9 7 9 9 5 8 25 8 25 25 4 10 26 10 26 26 11 27 28 27 28 28 13 29 30 29 30 30 15 31 32 31 32 32 3 12 12 12 33 34 33 34 34 6 35 36 35 36 36 10 19 19 15 37 38 37 38 38 16 39 40 39 40 40 13 41 42 41 42 42 17 18 43 43 43 44 45 44 45 45 46 47 46 47 47 20 21 21 19 22 22 23 49 49 24 50 50 24 51 51 23 52 52 114.1126 115.2625 111.4651 109.2268 125.0837 125.6121 108.9211 110.0224 105.524 111.2887 108.7363 112.1442 109.0719 112.4617 106.9571 113.3208 107.0605 107.6207 109.2659 115.4433 106.0285 110.0701 107.775 107.9234 112.0923 109.6293 109.5304 108.901 109.1744 107.3963 113.0026 108.4657 110.0599 108.7786 109.2917 107.0569 111.2413 109.7117 108.8533 110.7798 109.8639 106.2496 125.4748 109.229 125.2179 111.8993 108.5794 109.5285 110.1685 110.786 105.6673 111.2051 112.0977 107.7275 109.7819 109.1211 106.7476 122.5402 107.2582 130.2006 111.3974 109.3048 110.0185 110.0994 109.433 106.4656 114.2501 111.9924 106.6929 108.5252 108.9238 106.0942 111.7098 110.2133 109.1691 109.9469 108.928 106.7345 119.7507 119.2809 115.258 116.1635 115.2133 116.7901 118.6972 118.1398 118.2276 114.3965 118.3224 117.8834 118.2765 117.9295 114.1521 107.141 134.0705 118.7877 107.1394 130.5093 122.3513 119.1016 120.5257 120.3726 117.5622 121.6565 120.7812 121.0988 119.7483 119.1529 121.0973 119.4823 119.4203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 11 11 11 14 14 14 5 5 5 14 14 14 5 5 5 11 11 11 20 20 48 48 9 9 48 48 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 7 7 3 3 3 8 8 8 25 25 25 3 3 3 5 5 5 25 25 25 1 1 1 4 4 4 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 3 3 5 5 33 33 34 34 9 9 10 10 7 7 7 37 37 37 38 38 38 1 1 1 39 39 39 40 40 40 14 14 43 43 14 14 43 43 44 44 45 45 12 12 21 21 12 12 20 20 2 2 19 19 19 19 49 49 20 20 50 50 21 21 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 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 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 5 5 5 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 20 20 20 20 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 10 26 4 10 26 6 35 36 6 35 36 16 39 40 16 39 40 3 12 3 12 19 22 19 22 5 8 25 5 8 25 5 8 25 11 27 28 11 27 28 11 27 28 13 29 30 13 29 30 13 29 30 2 12 2 12 2 12 1 10 26 1 10 26 1 10 26 15 31 32 15 31 32 15 31 32 12 33 34 12 33 34 12 33 34 1 35 36 1 35 36 1 35 36 15 37 38 15 37 38 15 37 38 13 41 42 13 41 42 13 41 42 10 19 10 19 9 19 9 19 9 19 20 21 20 21 8 41 42 8 41 42 8 41 42 17 18 43 17 18 43 17 18 43 44 45 44 45 46 47 46 47 46 47 46 47 2 22 2 22 23 49 23 49 24 50 24 50 24 51 24 51 23 52 23 52 22 52 22 -59.7594 64.9117 -175.6648 169.3566 -65.9722 53.4513 55.1658 -68.1548 174.6969 -172.1152 64.5643 -52.584 -51.6516 72.2487 -172.078 176.2076 -59.8921 55.7812 177.7016 0.7911 -5.3539 177.7356 -0.5429 179.4433 -177.4673 2.5189 -57.9039 68.6939 -173.3682 179.8599 -53.5424 64.3956 58.6883 -174.714 -56.7761 54.0401 -67.0203 175.3784 175.508 54.4476 -63.1538 -60.4812 178.4584 60.857 52.9304 -67.7645 175.4178 -67.8932 171.4119 54.5943 170.0497 49.3548 -67.4628 155.8804 -27.6909 -87.402 89.0268 36.0989 -147.4723 60.2906 -67.4604 175.0754 -65.8143 166.4348 48.9706 175.6884 47.9374 -69.5267 55.2791 -67.6496 176.474 179.5609 56.6322 -59.2442 -62.2662 174.8052 58.9287 -85.5164 152.6706 37.7407 38.7359 -83.0771 161.993 156.108 34.295 -80.6349 -51.8028 72.8328 -170.5003 69.6768 -165.6876 -49.0207 -173.3456 -48.71 67.9569 -54.0528 -175.946 67.4858 66.4638 -55.4294 -171.9975 -176.9682 61.1386 -55.4295 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.01734 0.02715 -0.03798 -0.03956 0.04383 0.05174 -0.04118 0.09840 0.00706 -0.02307 0.01322 -0.01658 0.11759 0.01148 0.05023 -0.00026 -0.04111 -0.06115 0.03690 -0.00172 0.00688 0.00722 -0.00220 -0.00468 0.00019 0.00092 0.00022 0.00368 0.00390 0.00473 -0.01516 0.01884 0.08678 -0.01121 0.00615 -0.05211 0.16582 0.07180 0.44464 -0.04049 -0.09758 0.43619 -0.10520 -0.24609 -0.10362 -0.37704 0.04704 -0.03517 -0.28870 -0.18822 -0.03285 0.08990 -0.12057 -0.08018 0.02641 -0.16204 0.01165 0.14350 0.04250 0.07221 0.01550 0.01345 -0.10525 0.00214 0.33958 -0.20559 0.17857 0.21925 0.01590 -0.21087 -0.05553 -0.22187 -0.96671 -0.38545 0.03359 0.11192 0.45379 0.12469 -0.31862 0.37307 0.26556 -0.30242 -0.01867 0.08526 -0.28865 0.19946 0.21094 -0.22451 0.11591 0.21568 -0.14393 -0.25436 -0.30902 0.24838 -0.13933 0.10087 0.44367 0.18431 -0.06581 0.23870 0.20959 -1.22938 -0.50362 -2.69879 0.88716 -0.21954 0.04653 0.07406 0.02114 -0.41178 -0.27680 -0.00136 0.48637 0.03397 0.09032 0.03968 -0.23278 0.52556 -0.10431 -0.03553 0.27435 -0.03732 -0.12738 0.25165 -0.23547 -0.42405 0.14509 -0.18327 0.13327 -0.11428 0.18025 0.00408 0.34771 0.65797 0.84130 -0.35699 -1.72897 1.85325 -0.28870 -0.60941 1.12750 1.67209 -1.14245 -0.93352 1.24591 -0.43218 -0.37185 0.00679 -0.57318 0.47313 -0.48238 -0.19799 -0.72558 0.44503 0.38669 0.14576 -0.00751 -0.06349 -0.17626 -0.31896 -0.03984 0.18674 -0.41409 -0.65044 0.48761 -0.33525 -0.29384 -0.08017 -0.54135 0.15268 -0.14398 -0.44375 0.03397 -0.15523 0.27684 0.15475 0.09149 0.50214 0.17175 0.34182 0.33416 0.13049 0.78869 0.44934 0.32291 0.94923 -2.35043 -1.55625 0.21480 -0.16252 1.03411 -1.24919 -1.04824 -0.29640 -0.80799 0.61117 -0.24039 -0.15243 0.42648 -0.04177 -0.96760 1.15285 -1.28484 0.04164 0.83763 0.66615 0.69050 -1.83581 1.24435 -0.15601 -0.56609 0.03074 -0.01070 -0.07225 0.00835 -0.03487 -0.06658 -0.04491 -0.02493 -0.03042 -0.06198 -0.00879 -0.00244 -0.00075 0.00718 0.01216 0.02471 0.01410 -0.01872 0.01620 0.01444 0.03421 -0.03818 0.03495 -0.04144 -0.06048 -0.00814 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.9209 1.7924 0.6386 2.1139 -147.3103 -135.2351 -141.9234 5.7925 3.6608 5.1015 -5.8207 6.2545 -0.4338 5.7925 3.6608 5.1015 78.4483 0.9168 1.2355 27.4191 12.5123 14.7530 -7.6001 -1.0097 -5.2925 12.6144 -6992.5050 -3511.6733 -782.5680 -44.7008 55.5651 -14.0445 43.0400 -9.3641 -3.4836 -1689.4538 -1324.0698 -709.4837 58.5637 -3.7640 34.1759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:23,24,15,13,21,8,22,17,18,7,6,11,10,14,16,19,12,4,20,5,9,3,2,1/E:(8,9)/CRV:1.3,2.3,5.3,7.3,16.3,17.3,19.3,21.3/rA:52NNCCCCCCC3CCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s4;s2s3;s5;s1s6;s9s10;s7;s1;s8s13;s14;s16;s16s17;s12;s2s19;s19;s20;s21;s22s23;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s2;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3444375 0.1785481 0.1308415 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= 286 287 287 287 287 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101164 LenC2= 17851 LenP2D= 56135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.56D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 286 286 287 287 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -962.816895169646 -962.947295514373 -0.130400344728 -963.240443270732 -0.293147756358 -963.241790091640 -0.001346820909 -963.277423641439 -0.035633549799 -963.278961654436 -0.001538012997 -963.279054541372 -0.000092886937 -963.279071436978 -0.000016895605 -963.279272054237 -0.000200617259 -963.279285247810 -0.000013193574 -963.279279852202 0.000005395608 -963.279287010201 -0.000007157999 -963.279287162588 -0.000000152387 -963.279287163225 -0.000000000637 -963.279287163282 -0.000000000057 -963.279287163344 -0.000000000062 -963.279287163 16 9.596329689785e+02 -6.545912024748e+03 2.468870986150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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. -3.62322489e-01 7.05194329e-01 2.51252514e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002947445 0.006316352 -0.002979859 0.016814920 0.025357801 0.013569267 0.003282074 -0.002392655 -0.003085088 -0.002404935 -0.005819907 0.006036045 0.009045336 0.012241625 -0.005152895 -0.004118317 -0.001499265 0.000914694 0.001785249 0.000824298 -0.000930495 0.000722367 -0.001347079 0.001898036 -0.027892856 -0.002036826 -0.005491186 0.001841347 0.005728154 -0.003611467 0.002607166 0.008952659 0.001272396 -0.018492579 -0.005091530 -0.002602091 -0.000200095 0.003474567 0.002735887 -0.008739852 0.000023914 -0.004159394 -0.002499064 0.001634483 -0.002386914 0.033498246 0.000113073 0.013071783 -0.020155544 0.019042872 -0.013926210 -0.021366422 -0.026539472 0.003545564 -0.004092880 -0.024034436 -0.010825033 0.023436677 0.013577755 0.010250985 -0.001961684 -0.006058601 -0.002593101 0.001998947 0.005181556 0.002316069 -0.009169751 -0.017057794 -0.008549054 0.015564614 0.012476528 0.007710562 0.005640867 -0.000102194 -0.003548902 -0.007268448 -0.004344703 0.000977478 -0.005198530 0.004520895 -0.001293526 0.005496386 0.001159334 0.003631066 0.003753296 -0.001481392 -0.006274131 0.004929282 0.002518657 0.007257852 -0.002046774 -0.003951185 0.005833880 -0.003929915 -0.004571106 -0.005172481 -0.002226073 -0.003741777 -0.008494315 -0.002869011 -0.008529337 0.003571122 0.012391605 -0.006293843 0.001694393 -0.006062943 -0.002689982 0.004389493 0.002102692 0.007156693 -0.000457795 -0.003990385 -0.000009951 0.006895812 0.011616833 -0.009544261 0.002620736 -0.003233163 0.001817019 0.006052954 -0.006131615 0.004461755 -0.000811684 0.003514887 0.001426715 -0.007609343 0.001972009 -0.002734648 -0.008911932 0.002062211 0.006899104 0.003070728 -0.003760057 0.001853867 -0.006812511 -0.003448199 -0.006655445 -0.002554339 -0.000620450 -0.001872008 0.007592701 0.001084235 0.005919448 0.001632565 -0.003694063 -0.005010975 -0.002775981 0.004210507 0.005825507 0.003071111 0.003108704 -0.005086386 -0.001607839 0.006040593 -0.000007872 0.001004387 0.033498246 0.008391886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -963.296358067672 -963.296371579296 -0.000013511624 -963.296371493576 0.000000085720 -963.296371655026 -0.000000161450 -963.296371661593 -0.000000006567 -963.296371664081 -0.000000002487 -963.296371664249 -0.000000000168 -963.296371664202 0.000000000047 -963.296371664 8 9.581754022402e+02 -6.487534302129e+03 2.440576287346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.030386 -13.975708 -9.926029 -9.920154 -9.916507 -9.915297 -9.914164 -9.908094 -9.902640 -9.895597 -9.895528 -9.895356 -9.892583 -9.891955 -9.890629 -9.890539 -9.890004 -9.889535 -9.889306 -9.888843 -9.886316 -9.886277 -9.882986 -9.878576 -0.886231 -0.834415 -0.775887 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1.17431 0.81375 0.71258 0.58569 0.85892 0.86778 0.86460 -0.06328 -0.05696 -0.06894 1.17432 0.81394 0.71572 0.63846 0.87463 0.86253 0.88028 0.03668 -0.00715 0.15655 1.17437 0.81396 0.72169 0.65077 0.88152 0.88134 0.82053 0.11427 0.02534 0.07394 1.17429 0.81404 0.72004 0.66932 0.91603 0.87437 0.86940 0.19414 0.12578 0.15751 1.17430 0.81412 0.71985 0.67156 0.88105 0.85903 0.91456 0.16454 0.09017 0.21265 1.17426 0.81415 0.71940 0.65369 0.87970 0.85958 0.92706 0.15276 0.07688 0.21779 1.17434 0.81372 0.74746 0.42137 0.82739 0.91569 0.83081 -0.07202 0.00697 0.18653 1.17423 0.81409 0.71604 0.67529 0.86192 0.90512 0.91360 0.09802 0.20954 0.19749 1.17432 0.81416 0.72828 0.65145 0.90214 0.88288 0.84849 0.18951 0.09610 0.12069 1.17424 0.81381 0.73494 0.44366 0.89490 0.88695 0.84963 -0.13064 0.00838 0.18553 1.17429 0.81421 0.72172 0.63332 0.86345 0.89735 0.89381 0.09587 0.16982 0.16196 1.17434 0.81415 0.73537 0.62473 0.90853 0.81689 0.90529 0.16068 0.09929 0.15087 1.17430 0.81423 0.72217 0.62951 0.89876 0.86973 0.88367 0.15792 0.10086 0.15126 1.17424 0.81423 0.73236 0.51770 0.82967 0.90267 0.90994 0.00258 0.11113 0.16127 1.17424 0.81441 0.73343 0.59007 0.87488 0.86543 0.93355 0.14109 0.11844 0.23176 1.17424 0.81439 0.73051 0.60448 0.87865 0.86393 0.92977 0.16247 0.14554 0.23139 1.17429 0.81378 0.74598 0.47158 0.90608 0.89891 0.82388 -0.08797 -0.05770 0.16419 1.17431 0.81389 0.75778 0.31444 0.91639 0.83760 0.84156 -0.08698 0.07490 0.16869 1.17436 0.81402 0.74796 0.56124 0.91590 0.90281 0.79838 0.09657 0.17311 0.24684 1.17433 0.81413 0.74409 0.53848 0.90286 0.90985 0.81972 0.07978 0.14722 0.25112 1.17440 0.81416 0.75085 0.52634 0.90848 0.90049 0.79864 0.02854 0.13480 0.22058 1.17441 0.81418 0.75255 0.53110 0.92599 0.88173 0.79544 0.13457 0.00669 0.21035 0.51530 0.26318 0.52113 0.24516 0.51587 0.26326 0.51422 0.29222 0.51264 0.27209 0.51552 0.31137 0.51306 0.25405 0.51457 0.29564 0.51128 0.27042 0.51237 0.26985 0.51253 0.27409 0.51668 0.28002 0.51485 0.28718 0.51564 0.27850 0.51229 0.30226 0.51561 0.28177 0.51511 0.28370 0.51390 0.29681 0.51919 0.23310 0.51205 0.25571 0.51405 0.25601 0.51437 0.24677 0.51366 0.26467 0.49459 0.20309 0.51673 0.25242 0.51574 0.25688 0.51669 0.26707 0.51646 0.26595 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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.072658 -0.487341 0.311543 -0.145960 -0.157736 -0.514911 -0.501849 -0.475284 0.147732 -0.565343 -0.408007 0.138605 -0.425812 -0.390126 -0.402416 -0.155799 -0.477306 -0.535379 0.146963 0.187414 -0.431174 -0.381568 -0.257260 -0.226996 0.221514 0.233715 0.220875 0.193561 0.215270 0.173111 0.232885 0.189792 0.218299 0.217784 0.213379 0.203301 0.197967 0.205860 0.185450 0.202613 0.201190 0.189290 0.247704 0.232246 0.229938 0.238856 0.221669 0.302323 0.230852 0.227387 0.216244 0.217596 0.00000 -4.07259422e-01 6.57273086e-01 2.27653613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0352 1.6706 0.5786 2.0487 -147.3751 -135.2530 -142.5289 6.1907 3.9767 5.3703 -5.6561 6.4660 -0.8099 6.1907 3.9767 5.3703 77.8547 -1.1331 1.2960 25.9340 10.2022 14.9136 -9.6175 -2.5234 -4.9433 12.9977 -7258.2285 -3624.2301 -794.7147 -92.7999 80.1271 -44.8600 51.9623 -20.3494 3.4268 -1746.3463 -1369.1994 -729.6721 70.5045 -6.1402 24.8649 0 -963.2963717 5.596E-9 2.1E-5 -4.2051646,4.8073085,-0.602144,4.6026439,2.9565713,3.9926614 C01 [X(C22H28N2)] -0.4072594 0.6572731 0.2276536 @ -0.000000708 0.000029270 -0.000037180 -0.000040293 0.000026355 0.000065546 -0.000014684 -0.000032998 -0.000007036 0.000015334 -0.000014813 0.000030165 -0.000011121 0.000056832 -0.000023742 -0.000021708 -0.000007839 0.000019291 0.000019033 0.000027391 -0.000012926 -0.000012014 0.000014279 -0.000009227 -0.000017631 -0.000039346 -0.000034543 0.000061731 0.000026652 -0.000036449 0.000000550 0.000022039 0.000035760 -0.000022136 0.000045486 0.000008450 -0.000006413 -0.000001967 0.000014353 -0.000012637 -0.000037550 0.000040304 -0.000008151 0.000004622 -0.000014267 -0.000010661 -0.000041853 -0.000020329 -0.000024291 0.000016849 0.000056130 -0.000024381 0.000005424 -0.000007581 -0.000012400 -0.000039087 -0.000030156 0.000087133 -0.000025209 -0.000020830 0.000011963 0.000016819 0.000023225 -0.000037825 -0.000004121 -0.000002882 -0.000023397 -0.000007364 -0.000011556 0.000017086 0.000003832 0.000001035 0.000010993 -0.000008716 -0.000002094 -0.000015585 -0.000007786 0.000015897 0.000007811 0.000011271 -0.000007816 0.000004616 -0.000004738 0.000006218 -0.000006994 -0.000008371 -0.000010526 -0.000000964 -0.000005485 0.000004413 0.000003341 -0.000003335 0.000007279 -0.000001423 -0.000002273 0.000001289 -0.000010360 -0.000008277 -0.000001967 -0.000010201 -0.000013938 0.000006286 0.000024176 -0.000010171 -0.000004180 -0.000006893 -0.000009822 0.000000785 0.000007949 0.000005417 -0.000000999 -0.000002605 -0.000000905 0.000002093 0.000018269 -0.000012025 0.000003797 0.000008612 0.000008403 0.000004666 -0.000005020 0.000000060 0.000002479 0.000000954 -0.000006819 -0.000001235 0.000058028 0.000014651 0.000013016 -0.000010740 0.000026232 -0.000013122 -0.000009714 0.000000524 -0.000008615 -0.000000032 -0.000006811 0.000008181 0.000004088 -0.000006481 0.000020298 0.000011052 0.000014604 -0.000045622 -0.000004156 -0.000002856 -0.000005031 0.000002792 0.000002175 -0.000005231 0.000009217 0.000000099 -0.000004537 0.000000410 -0.000008331 -0.000011277 292.24879999999985 AuxInfo=1/0/N:23,24,15,13,21,8,22,17,18,7,6,11,10,14,16,19,12,4,20,5,9,3,2,1/E:(8,9)/CRV:1.3,2.3,5.3,7.3,16.3,17.3,19.3,21.3/rA:52NNCCCCCCC3CCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s4;s2s3;s5;s1s6;s9s10;s7;s1;s8s13;s14;s16;s16s17;s12;s2s19;s19;s20;s21;s22s23;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s2;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000027442 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.24879999999985 0 1 AuxInfo=1/0/N:23,24,15,13,21,8,22,17,18,7,6,11,10,14,16,19,12,4,20,5,9,3,2,1/E:(8,9)/CRV:1.3,2.3,5.3,7.3,16.3,17.3,19.3,21.3/rA:52NNCCCCCCC3CCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s4;s2s3;s5;s1s6;s9s10;s7;s1;s8s13;s14;s16;s16s17;s12;s2s19;s19;s20;s21;s22s23;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s2;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32329.inp" -scrdir="/scratch/" chk=000027442-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 000027442 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000495 0.000080 0.042303 0.012380 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.448637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2125.4862185107 296 688 296 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C22H28N2 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 0 292.24879999999985 AuxInfo=1/0/N:23,24,15,13,21,8,22,17,18,7,6,11,10,14,16,19,12,4,20,5,9,3,2,1/E:(8,9)/CRV:1.3,2.3,5.3,7.3,16.3,17.3,19.3,21.3/rA:52NNCCCCCCC3CCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s4;s2s3;s5;s1s6;s9s10;s7;s1;s8s13;s14;s16;s16s17;s12;s2s19;s19;s20;s21;s22s23;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s2;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3444375 0.1785481 0.1308415 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101164 LenC2= 17851 LenP2D= 56135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.56D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 286 287 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -962.874010141440 -962.987152397682 -0.113142256242 -963.252209001405 -0.265056603723 -963.252957830289 -0.000748828884 -963.294425113885 -0.041467283596 -963.296034686084 -0.001609572199 -963.296143508156 -0.000108822072 -963.296167120115 -0.000023611959 -963.296331279187 -0.000164159072 -963.296341756043 -0.000010476856 -963.296336448961 0.000005307082 -963.296343938278 -0.000007489317 -963.296344076022 -0.000000137744 -963.296344077162 -0.000000001141 -963.296344077171 -0.000000000009 -963.296344077217 -0.000000000046 -963.296344077 16 9.581754680252e+02 -6.487534086832e+03 2.440576056219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523276 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= 790000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 4.39D+02 1.18D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.27D+02 2.53D+00. 156 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 4.06D-01 5.47D-02. 156 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.14D-04 5.77D-04. 76 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.56D-08 1.08D-05. 6 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.59D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 2.06D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 708 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.883 -20.261 252.324 7.660 15.370 171.769 489.536 -43.946 456.120 15.923 57.938 317.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10828.700S 2017-04-30T05:03:07.000+02:00 -14.03039 -13.97573 -9.92603 -9.92016 -9.91651 -9.91530 -9.91417 -9.90810 -9.90264 -9.89560 -9.89552 -9.89536 -9.89258 -9.89195 -9.89063 -9.89053 -9.89001 -9.88954 -9.88931 -9.88885 -9.88631 -9.88628 -9.88299 -9.87857 -0.88623 -0.83442 -0.77589 -0.76087 -0.74932 -0.72027 -0.70046 -0.68489 -0.66279 -0.65528 -0.63799 -0.63193 -0.60517 -0.56797 -0.56125 -0.54813 -0.53330 -0.53066 -0.51847 -0.50873 -0.50102 -0.48340 -0.47275 -0.45075 -0.44105 -0.42783 -0.42625 -0.41713 -0.41378 -0.40569 -0.39231 -0.38545 -0.38194 -0.37687 -0.37329 -0.36690 -0.36339 -0.35319 -0.35159 -0.34943 -0.34263 -0.33331 -0.32665 -0.32043 -0.31508 -0.31348 -0.30478 -0.30277 -0.29742 -0.29300 -0.28800 -0.28228 -0.27914 -0.27592 -0.25791 -0.25424 -0.24874 -0.24411 -0.24319 -0.22966 -0.18682 -0.16534 -0.14979 -0.03166 -0.00081 0.03732 0.05232 0.07064 0.07855 0.08519 0.08809 0.09647 0.10227 0.10450 0.10810 0.11160 0.11313 0.11888 0.12384 0.12517 0.12994 0.13147 0.13489 0.13886 0.14284 0.14420 0.15211 0.15328 0.15541 0.15861 0.16589 0.16683 0.17314 0.18031 0.18456 0.18644 0.19008 0.19534 0.19812 0.19967 0.20525 0.20818 0.21106 0.21504 0.21736 0.22218 0.22544 0.23148 0.23543 0.23955 0.24814 0.25380 0.25879 0.26388 0.26967 0.27283 0.27804 0.27945 0.28777 0.28819 0.29437 0.29721 0.29794 0.29932 0.30343 0.31130 0.31541 0.32550 0.32981 0.33690 0.34140 0.34521 0.35082 0.35500 0.35772 0.36761 0.37220 0.37264 0.37705 0.38286 0.38575 0.39574 0.39953 0.40241 0.40692 0.41242 0.41394 0.41679 0.42270 0.42699 0.43443 0.43871 0.44285 0.44669 0.45405 0.46096 0.47455 0.47803 0.48529 0.48648 0.49235 0.50500 0.51018 0.51091 0.52002 0.52218 0.53427 0.54528 0.55284 0.58129 0.58681 0.59509 0.60485 0.61125 0.61837 0.62457 0.63485 0.64372 0.65407 0.66441 0.68541 0.69098 0.69813 0.71246 0.72655 0.74279 0.76708 0.77822 0.79788 0.84049 0.84276 0.84543 0.87517 0.88557 0.89866 0.90480 0.91158 0.92035 0.93153 0.94036 0.94108 0.96202 0.97534 0.98723 0.99581 0.99934 1.00441 1.01132 1.02061 1.03532 1.03720 1.05412 1.07038 1.08085 1.09611 1.11342 1.12086 1.12490 1.12891 1.13703 1.14389 1.15575 1.16608 1.17079 1.18492 1.19609 1.20410 1.20457 1.22310 1.22905 1.24201 1.24373 1.26008 1.27362 1.27921 1.31428 1.32332 1.33428 1.38932 1.43178 1.44906 1.45506 1.48225 1.49424 1.52959 1.54779 1.60839 1.71347 22.36216 22.46470 22.50394 22.56064 22.56989 22.59029 22.59769 22.60864 22.62921 22.63190 22.64857 22.65582 22.66756 22.68438 22.69400 22.70265 22.70763 22.72040 22.74435 22.78004 22.82510 22.85483 31.54308 31.59579 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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.072685 -0.487313 0.311729 -0.145750 -0.157721 -0.515073 -0.501854 -0.475382 0.147562 -0.565379 -0.408069 0.138750 -0.425722 -0.390042 -0.402506 -0.155872 -0.477260 -0.535405 0.146943 0.187482 -0.431189 -0.381593 -0.257257 -0.226993 0.221510 0.233678 0.220890 0.193568 0.215228 0.173101 0.232887 0.189765 0.218301 0.217778 0.213418 0.203320 0.197948 0.205824 0.185440 0.202607 0.201210 0.189297 0.247716 0.232236 0.229935 0.238864 0.221675 0.302323 0.230858 0.227387 0.216240 0.217595 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.072685 -0.184990 0.311729 0.075759 0.075957 -0.100615 -0.113524 -0.052730 0.147562 -0.129300 0.008669 0.138750 -0.021950 -0.001995 -0.011998 0.091844 -0.015089 -0.074866 0.146943 0.187482 -0.200331 -0.154206 -0.041017 -0.009398 0.00000 -3.76661230e-01 6.73604713e-01 2.32119016e-01 3.05883255e+02 -2.02605449e+01 2.52323816e+02 7.65990709e+00 1.53701318e+01 1.71769064e+02 -15.5848 -3.9359 -0.0007 -0.0004 0.0003 6.5635 26.5508 37.3229 52.0290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3860 37.1124 51.9304 76.6681 116.9110 124.0953 139.5379 140.8098 174.9004 187.3101 227.9760 233.9469 261.0125 282.9908 290.5101 295.0372 311.1019 327.2154 351.0605 371.3148 390.9019 410.5821 447.1036 455.9281 468.1777 491.9785 501.7329 520.4854 537.1174 550.8566 569.0725 579.3646 607.9036 653.5565 684.7709 690.8286 709.1801 746.7138 755.2350 767.6013 773.0842 787.4858 792.3476 796.1708 825.0927 835.2358 847.3949 849.9058 873.8132 881.4952 896.2683 912.1619 922.2324 925.6985 932.0731 944.4292 962.7891 966.3566 976.7284 988.3154 989.7584 1010.9423 1017.2722 1032.8350 1053.2073 1058.1626 1072.4507 1081.5113 1088.9446 1099.6699 1108.7391 1110.5887 1113.5311 1125.6644 1141.4332 1146.3421 1161.2546 1164.5593 1168.6560 1182.2677 1193.4183 1201.6547 1215.3868 1216.8500 1226.4592 1233.4342 1245.8839 1252.4020 1256.4471 1273.5649 1280.9475 1300.5317 1306.6712 1307.7411 1321.2492 1328.1490 1332.0845 1334.6713 1339.9674 1341.6979 1350.1843 1354.4879 1361.2704 1378.9819 1404.5795 1407.3941 1435.3198 1444.6539 1453.2605 1455.0096 1457.8165 1466.0533 1467.2405 1468.3390 1470.1924 1476.3365 1478.8077 1484.8671 1490.7735 1575.4490 1588.3406 1629.7986 2833.0339 2875.7772 2946.0388 2946.9861 2958.3983 2960.8422 2979.0609 2980.1597 2984.3229 2986.1567 2987.5006 3000.1977 3005.7019 3013.6761 3023.9385 3036.1740 3045.4328 3054.0650 3090.2831 3099.2529 3109.3223 3118.7286 3126.0760 3140.3290 3158.9065 3187.7205 3207.7106 3608.4570 4.4071 3.5912 3.3978 3.7616 3.1842 2.9160 3.0260 3.3445 2.9184 3.5765 2.7039 3.1677 3.6780 2.7893 3.2348 2.3727 2.3279 2.2362 3.1412 2.9745 2.9257 2.8700 2.9590 3.0407 2.2374 3.5785 1.1668 3.6817 3.0534 3.6552 4.1352 3.5344 3.6387 3.5640 4.1612 4.5899 3.3799 1.3416 3.9324 1.4080 1.8979 2.8525 2.0775 2.1294 1.3981 2.2274 1.6037 2.1871 2.8694 2.7476 1.7947 1.7735 2.4902 1.4331 2.2961 1.9509 2.3013 1.2981 2.5488 2.4729 2.1918 2.0201 1.7811 1.2476 1.9529 1.2737 1.9886 2.1178 2.1276 2.2910 1.1629 2.3652 1.9558 1.6492 1.6434 2.6926 1.3717 1.1738 1.5007 2.2872 1.8906 1.4858 1.5907 1.5164 1.7428 1.5360 1.3485 1.4381 1.4897 1.4404 1.4850 1.6168 1.3477 2.0373 1.4298 1.3873 1.4382 1.4904 1.4026 1.4882 1.5698 1.4304 1.8235 1.4993 1.6493 3.9574 3.0047 1.0882 1.1462 1.1112 1.0940 1.0964 1.2400 3.8711 1.1107 1.1783 2.9214 1.1000 1.0899 7.0063 6.5437 7.1618 1.0712 1.0704 1.0602 1.0614 1.0819 1.0638 1.0640 1.0634 1.0669 1.0952 1.0884 1.0842 1.0975 1.0854 1.0957 1.1021 1.1005 1.0988 1.0519 1.0645 1.0872 1.0846 1.0889 1.0949 1.1000 1.1169 1.1148 1.0799 0.0018 0.0029 0.0054 0.0130 0.0256 0.0265 0.0347 0.0391 0.0526 0.0739 0.0828 0.1021 0.1476 0.1316 0.1608 0.1217 0.1327 0.1411 0.2281 0.2416 0.2634 0.2851 0.3485 0.3724 0.2889 0.5103 0.1731 0.5876 0.5190 0.6535 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2.9613 1.8192 0.7877 3.8193 68.9372 6.3560 5.8134 1.1085 0.8428 2.7416 0.9869 1.2154 1.8332 10.9470 7.9373 96.2887 2.4539 1.6130 3.7936 2.9594 2.7068 9.6881 9.1461 3.1399 1.9532 7.6137 3.8767 2.0799 1.7436 2.1208 3.3292 2.9177 7.7370 3.8756 6.5389 0.0609 20.2078 16.3256 7.2078 7.1768 10.9234 31.1655 1.6537 15.1566 1.8148 3.0997 9.7780 8.0140 1.5000 11.0615 23.4084 2.9786 2.9169 14.1396 1.5909 1.4380 0.4188 12.7839 13.1185 2.6121 7.7929 7.3019 11.2176 2.1222 2.4990 21.1913 1.8126 9.9884 9.2221 18.5254 6.0666 17.0954 3.5692 7.7212 25.6442 14.6314 0.7346 18.5286 7.9376 3.3561 4.8779 8.0297 9.1397 18.0195 16.6042 8.2917 5.8968 1.5907 5.6180 8.6859 1.5068 46.8900 7.8456 1.1749 0.8183 13.3478 11.0064 2.0408 7.6737 0.5055 81.7331 91.1854 44.9433 38.5579 22.6334 44.6235 11.6956 53.0236 29.9622 44.7881 10.2615 66.4304 52.9019 38.3564 84.3500 34.2653 43.6512 80.9278 29.2454 20.4957 9.4048 2.2076 3.9793 38.3435 40.5005 1.8454 30.9608 38.9164 7 7 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 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