Gaussian 09 GINC-KIMIK2035 CBGUSER 000057955 EM64L-G09RevD.01 23-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 314.2328999999998 0 1 AuxInfo=1/0/N:12,13,25,8,9,21,18,17,16,19,20,22,23,6,7,15,24,14,10,11,5,3,4,1,2/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:52O1ONNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s4;s1s4;s8;s9;s5s10;s11;s10;s14;s16;s15;s15;s17s18;s19;s20;s2s22s23;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s5;s5;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31459.inp" -scrdir="/scratch/" chk=000057955.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 000057955 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 25 25 25 11 24 25 6 8 9 7 10 11 14 46 47 7 26 27 28 29 12 30 31 13 32 33 14 16 15 34 35 36 37 38 39 17 19 20 18 40 21 41 21 42 22 43 23 44 45 24 48 24 49 50 51 52 1.2304 1.3611 1.4268 1.4626 1.4624 1.4624 1.4376 1.467 1.4289 1.4128 1.0111 1.0113 1.5216 1.0968 1.0953 1.0971 1.0926 1.5193 1.0926 1.0971 1.5193 1.0948 1.0973 1.3605 1.3626 1.4753 1.0943 1.0954 1.096 1.0945 1.0955 1.096 1.3949 1.3844 1.3846 1.3951 1.0846 1.395 1.0871 1.3947 1.086 1.395 1.0862 1.3949 1.0863 1.0861 1.3948 1.0846 1.3949 1.0865 1.0949 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 6 6 8 7 7 10 14 14 46 3 3 3 7 7 26 4 4 4 6 6 28 3 3 3 12 12 30 3 3 3 13 13 32 4 4 14 1 1 4 8 8 8 34 34 35 9 9 9 37 37 38 5 5 10 11 11 19 10 10 18 14 14 21 16 16 21 15 15 22 15 15 23 17 17 18 19 19 24 20 20 24 2 2 22 2 2 2 50 50 51 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 8 9 9 10 11 11 46 47 47 7 26 27 26 27 27 6 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 16 16 4 15 15 34 35 36 35 36 36 37 38 39 38 39 39 10 17 17 19 20 20 18 40 40 21 41 41 21 42 42 22 43 43 23 44 44 18 45 45 24 48 48 24 49 49 22 23 23 50 51 52 51 52 52 117.0705 110.4575 110.4509 110.4609 118.8053 122.3881 118.8066 120.152 119.7957 120.0487 110.3377 110.6158 111.4578 110.76 106.3923 107.1601 111.2248 108.2964 106.0232 109.8279 113.625 107.6153 111.1778 111.537 112.1516 103.9216 109.934 107.7574 111.1833 110.5882 111.9919 105.6554 109.5888 107.5787 118.5452 116.4067 125.0481 127.7567 115.1482 117.0908 112.4796 111.7984 109.5876 108.9874 106.44 107.2794 112.5453 111.8923 109.448 109.1278 106.3395 107.2021 123.4568 119.0413 117.5018 119.2172 119.2829 121.4998 117.4556 122.8039 119.7387 119.9944 120.7733 119.2323 119.9915 119.9949 120.0134 119.2488 121.2606 119.4848 119.255 121.1827 119.562 120.0086 120.004 119.9874 120.0004 116.1524 123.8469 119.9923 119.6639 120.3438 120.0109 119.9854 120.0037 107.1692 111.5545 111.5501 106.9755 106.9701 112.2676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 24 24 24 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 11 11 11 7 7 11 11 7 7 10 10 46 46 47 47 3 3 3 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 16 16 4 4 14 14 1 1 4 4 5 5 10 10 11 11 20 20 11 11 19 19 10 10 40 40 14 14 41 41 16 16 42 42 15 15 43 43 15 15 44 44 19 19 48 48 20 20 49 49 2 2 2 2 2 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 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 25 25 25 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 22 23 50 51 52 7 26 27 7 26 27 12 30 31 12 30 31 13 32 33 13 32 33 6 28 29 6 28 29 14 16 14 16 1 15 1 15 10 17 10 17 4 28 29 4 28 29 4 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 5 17 5 17 18 40 18 40 19 20 19 20 21 41 21 41 22 43 22 43 23 44 23 44 21 42 21 42 18 45 18 45 17 45 17 45 24 48 24 48 24 49 24 49 2 23 2 23 2 22 2 22 -0.006 -179.9114 -179.976 -63.1939 63.2506 59.1035 -63.8066 177.0781 -178.3962 58.6938 -60.4215 -177.5049 -62.0189 58.9569 60.0006 175.4865 -63.5376 57.5031 174.5504 -65.4731 -179.9985 -62.9512 57.0253 90.0029 -149.222 -33.9714 -90.0027 30.7723 146.0229 89.968 -89.9991 -90.0265 90.0064 0.0054 -179.1952 179.9997 0.7991 179.9695 0.0523 -0.7186 179.3641 178.7865 58.9163 -61.6704 -58.3878 -178.258 61.1553 57.742 -62.1281 177.2851 -74.7312 48.2748 167.0824 165.1603 -71.8338 46.9738 50.0641 173.0701 -68.1223 -75.8633 47.4478 166.1269 164.1189 -72.5699 46.1091 48.4831 171.7942 -69.5267 0.11 -179.9715 -179.926 -0.0075 179.9809 -0.5123 0.0162 179.5231 -89.3011 90.6695 90.0007 -90.0287 179.9252 -0.0259 0.003 -179.9481 179.974 0.8538 0.0041 -179.1161 -179.9659 -0.178 0.004 179.7919 -0.0204 179.8546 -179.543 0.332 -0.008 -179.9371 179.9439 0.0148 0.017 179.946 -179.8581 0.071 -0.0067 -179.8289 179.1293 -0.6929 -0.0095 179.9498 -179.8009 0.1584 -179.9041 0.0012 -0.0963 179.8091 179.9123 0.0069 -0.0467 -179.9521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 312 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= 20910 NPrTT= 105717 LenC2= 17652 LenP2D= 54263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.33D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00041766 0.00000009 0.00000003 0.00000000 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 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 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 2.41209 2.64727 2.77020 2.80233 2.80547 2.80609 2.82847 2.73793 2.66093 2.63435 1.91845 1.92228 2.92676 2.10260 2.08614 2.08334 2.08806 2.91269 2.09159 2.11760 2.91308 2.08928 2.11678 2.70623 2.66711 2.83743 2.08806 2.08658 2.09073 2.08841 2.08732 2.09087 2.68913 2.67694 2.68906 2.66907 2.07076 2.66425 2.07332 2.67513 2.06824 2.66698 2.06616 2.65011 2.06832 2.07119 2.67921 2.06726 2.68178 2.06743 2.07829 2.09223 2.09241 2.05303 1.98300 1.98648 2.00257 2.02678 2.03279 2.17569 2.11263 2.08891 2.08100 1.92543 1.94638 1.92165 1.91223 1.88223 1.87415 1.97096 1.89569 1.88687 1.88735 1.91659 1.90556 1.97737 1.87397 1.94792 1.89230 1.91215 1.85484 1.96104 1.88480 1.94422 1.89833 1.91316 1.85866 2.06815 2.11834 2.09571 2.09359 2.10070 2.08829 1.95530 1.91988 1.92694 1.88343 1.87673 1.89995 1.95101 1.92105 1.92849 1.88081 1.88435 1.89651 2.08837 2.12309 2.07156 2.16871 2.04307 2.06807 2.11015 2.06939 2.10363 2.10298 2.08413 2.09595 2.07904 2.09891 2.10517 2.11316 2.10072 2.06914 2.11391 2.06495 2.10421 2.10653 2.08241 2.09424 2.08617 2.08140 2.11561 2.08940 2.12233 2.07143 2.17468 2.01322 2.09526 1.83410 1.94168 1.94187 1.91557 1.91497 1.91418 -0.00127 -3.13441 -3.13792 -1.06600 1.07397 1.74041 -0.38877 -2.46735 -2.20736 1.94664 -0.13194 -2.68105 -0.59222 1.43387 1.27435 -2.92001 -0.89392 1.21994 -2.96962 -0.93448 -2.73708 -0.64345 1.39169 1.45038 -2.73941 -0.67376 -1.37939 0.71400 2.77966 1.33808 -1.75599 -2.14392 1.04520 0.04786 -3.05674 -2.75227 0.42632 -3.13082 0.02968 0.04967 -3.07303 -3.11477 1.07023 -1.00748 -0.96556 -3.06374 1.14173 1.06913 -1.02905 -3.10677 -1.10247 0.99236 3.08956 3.10240 -1.08595 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0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 2.41208 2.64724 2.77016 2.80238 2.80548 2.80612 2.82840 2.73793 2.66089 2.63435 1.91845 1.92228 2.92673 2.10258 2.08613 2.08333 2.08806 2.91269 2.09159 2.11760 2.91311 2.08927 2.11677 2.70621 2.66712 2.83744 2.08805 2.08658 2.09072 2.08840 2.08732 2.09085 2.68913 2.67696 2.68905 2.66905 2.07077 2.66424 2.07332 2.67515 2.06823 2.66696 2.06616 2.65012 2.06832 2.07120 2.67921 2.06726 2.68177 2.06743 2.07829 2.09223 2.09242 2.05307 1.98299 1.98649 2.00266 2.02674 2.03282 2.17571 2.11260 2.08895 2.08099 1.92527 1.94634 1.92166 1.91228 1.88230 1.87422 1.97109 1.89581 1.88680 1.88725 1.91652 1.90554 1.97736 1.87393 1.94794 1.89231 1.91216 1.85485 1.96090 1.88484 1.94429 1.89838 1.91317 1.85866 2.06815 2.11836 2.09570 2.09360 2.10071 2.08828 1.95527 1.91985 1.92696 1.88345 1.87673 1.89996 1.95088 1.92100 1.92858 1.88083 1.88438 1.89654 2.08838 2.12308 2.07158 2.16870 2.04309 2.06806 2.11017 2.06937 2.10363 2.10297 2.08413 2.09595 2.07903 2.09891 2.10518 2.11315 2.10067 2.06919 2.11392 2.06496 2.10419 2.10653 2.08239 2.09426 2.08617 2.08141 2.11560 2.08940 2.12232 2.07144 2.17467 2.01323 2.09525 1.83411 1.94171 1.94188 1.91555 1.91495 1.91416 -0.00129 -3.13441 -3.13792 -1.06600 1.07397 1.74037 -0.38874 -2.46740 -2.20727 1.94681 -0.13185 -2.68098 -0.59217 1.43392 1.27432 -2.92006 -0.89397 1.21988 -2.96969 -0.93449 -2.73705 -0.64343 1.39177 1.45038 -2.73937 -0.67371 -1.37944 0.71399 2.77965 1.33805 -1.75600 -2.14389 1.04524 0.04793 -3.05661 -2.75225 0.42639 -3.13088 0.02956 0.04972 -3.07303 -3.11467 1.07018 -1.00742 -0.96557 -3.06391 1.14168 1.06927 -1.02907 -3.10667 -1.10252 0.99230 3.08951 3.10241 -1.08595 1.01125 1.08512 -3.10325 -1.00604 -1.01955 1.06988 -3.11857 -3.10529 -1.01586 1.07887 1.15212 -3.04163 -0.94691 0.08770 -3.07218 -3.10079 0.02251 3.09220 -0.05463 -0.00112 3.13524 -2.57175 0.48061 0.53264 -2.69819 3.09960 -0.02478 -0.02332 3.13548 3.06768 -0.05378 0.01651 -3.10495 -3.08755 0.03771 -0.02987 3.09539 -0.01965 3.13373 3.12728 -0.00252 0.00272 -3.13461 3.12699 -0.01034 0.01889 -3.12699 -3.13453 0.00276 0.00778 -3.13155 3.12960 -0.00973 0.01859 -3.13104 -3.10630 0.02726 3.13099 -0.01945 -0.01291 3.11984 3.13996 0.00643 0.00616 -3.12737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000438 0.000055 0.001421 0.000418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.255264e-06 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 25 25 25 11 24 25 6 8 9 7 10 11 14 46 47 7 26 27 28 29 12 30 31 13 32 33 14 16 15 34 35 36 37 38 39 17 19 20 18 40 21 41 21 42 22 43 23 44 45 24 48 24 49 50 51 52 1.2764 1.4009 1.4659 1.4829 1.4846 1.4849 1.4968 1.4489 1.4081 1.394 1.0152 1.0172 1.5488 1.1126 1.1039 1.1025 1.105 1.5413 1.1068 1.1206 1.5415 1.1056 1.1202 1.4321 1.4114 1.5015 1.105 1.1042 1.1064 1.1051 1.1046 1.1064 1.423 1.4166 1.423 1.4124 1.0958 1.4099 1.0972 1.4156 1.0945 1.4113 1.0934 1.4024 1.0945 1.096 1.4178 1.0939 1.4191 1.094 1.0998 1.1072 1.1073 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 6 6 8 7 7 10 14 14 46 3 3 3 7 7 26 4 4 4 6 6 28 3 3 3 12 12 30 3 3 3 13 13 32 4 4 14 1 1 4 8 8 8 34 34 35 9 9 9 37 37 38 5 5 10 11 11 19 10 10 18 14 14 21 16 16 21 15 15 22 15 15 23 17 17 18 19 19 24 20 20 24 2 2 22 2 2 2 50 50 51 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 8 9 9 10 11 11 46 47 47 7 26 27 26 27 27 6 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 16 16 4 15 15 34 35 36 35 36 36 37 38 39 38 39 39 10 17 17 19 20 20 18 40 40 21 41 41 21 42 42 22 43 43 23 44 44 18 45 45 24 48 48 24 49 49 22 23 23 50 51 52 51 52 52 117.6299 113.6173 113.8169 114.7389 116.1258 116.4704 124.6576 121.0447 119.6857 119.2326 110.3192 111.5193 110.1024 109.5626 107.844 107.3807 112.9277 108.6153 108.1098 108.1373 109.8125 109.1803 113.2948 107.3705 111.6074 108.421 109.558 106.2746 112.3595 107.9914 111.3958 108.7666 109.6162 106.4933 118.4965 121.3718 120.0755 119.9541 120.3612 119.6504 112.0303 110.0011 110.4056 107.9128 107.5287 108.859 111.7849 110.0679 110.4944 107.7626 107.965 108.6619 119.6551 121.6444 118.6919 124.2582 117.0594 118.4914 120.9029 118.5671 120.5294 120.4916 119.4118 120.0893 119.1204 120.2588 120.6173 121.0749 120.3622 118.5531 121.118 118.3132 120.5621 120.6951 119.3133 119.9911 119.5285 119.2556 121.2158 119.7139 121.6003 118.6842 124.5999 115.349 120.0493 105.0863 111.2503 111.2607 109.7538 109.7196 109.6745 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001 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 25 25 24 24 24 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 11 11 11 7 7 11 11 7 7 10 10 46 46 47 47 3 3 3 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 16 16 4 4 14 14 1 1 4 4 5 5 10 10 11 11 20 20 11 11 19 19 10 10 40 40 14 14 41 41 16 16 42 42 15 15 43 43 15 15 44 44 19 19 48 48 20 20 49 2 2 2 2 2 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 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 24 24 25 25 25 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 22 23 50 51 52 7 26 27 7 26 27 12 30 31 12 30 31 13 32 33 13 32 33 6 28 29 6 28 29 14 16 14 16 1 15 1 15 10 17 10 17 4 28 29 4 28 29 4 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 5 17 5 17 18 40 18 40 19 20 19 20 21 41 21 41 22 43 22 43 23 44 23 44 21 42 21 42 18 45 18 45 17 45 17 45 24 48 24 48 24 49 24 49 2 23 2 23 2 22 2 -0.073 -179.5885 -179.7894 -61.0772 61.5338 99.7181 -22.2747 -141.3688 -126.4726 111.5345 -7.5595 -153.6126 -33.9317 82.1547 73.015 -167.3041 -51.2177 69.8973 -170.1465 -53.5416 -156.8233 -36.8671 79.7378 83.1007 -156.9566 -38.6034 -79.0334 40.9093 159.2625 76.6663 -100.6107 -122.8373 59.8856 2.7423 -175.1381 -157.6936 24.4261 -179.3825 1.7005 2.8456 -176.0714 -178.4634 61.3198 -57.7244 -55.3225 -175.5394 65.4164 61.2565 -58.9604 -178.0046 -63.1671 56.8579 177.0186 177.7545 -62.2205 57.9402 62.1735 -177.8015 -57.6407 -58.4197 61.3011 -178.6838 -177.9249 -58.204 61.811 66.0085 -174.2707 -54.2556 5.0276 -176.0234 -177.659 1.29 177.1697 -3.1313 -0.0649 179.6341 -147.3547 27.5339 30.5168 -154.5945 177.5912 -1.4217 -1.3359 179.6511 175.766 -3.0822 0.9453 -177.9029 -176.905 2.1597 -1.711 177.3537 -1.125 179.5501 179.1819 -0.143 0.156 -179.6002 179.1622 -0.5939 1.0818 -179.1637 -179.5958 0.1587 0.4462 -179.4251 179.3147 -0.5566 1.066 -179.3945 -177.9777 1.5617 179.392 -1.1138 -0.7393 178.7549 179.906 0.3668 0.3532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2328999999998 AuxInfo=1/0/N:12,13,25,8,9,21,18,17,16,19,20,22,23,6,7,15,24,14,10,11,5,3,4,1,2/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:52O1ONNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s4;s1s4;s8;s9;s5s10;s11;s10;s14;s16;s15;s15;s17s18;s19;s20;s2s22s23;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s5;s5;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4019631 0.1156504 0.1050034 -9.98621 -9.95500 -9.94869 -9.94493 -9.93040 -9.91996 -9.90637 -9.90540 -9.90484 -9.90197 -9.89992 -9.89935 -9.89759 -9.89673 -9.89377 -9.89332 -9.89310 -9.89208 -9.87418 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1.31862 1.33190 1.35157 1.35684 1.38594 1.39011 1.47135 1.47670 1.49410 1.53726 1.56674 1.60962 1.74024 1.82474 22.28246 22.35350 22.51569 22.52406 22.53683 22.55395 22.57798 22.58988 22.59364 22.60001 22.60478 22.66258 22.66415 22.66689 22.68446 22.69642 22.71587 22.73426 22.81471 22.85073 31.50942 31.56176 31.57613 41.57795 41.58130 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 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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|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|V|V|V -18.78700 -18.72809 -14.02393 -14.00936 -13.97941 -9.98621 -9.95500 -9.94869 -9.94493 -9.93040 -9.91996 -9.90637 -9.90540 -9.90484 -9.90197 -9.89992 -9.89935 -9.89759 -9.89673 -9.89377 -9.89332 -9.89310 -9.89208 -9.87418 -9.87183 -0.98797 -0.95774 -0.87367 -0.84856 -0.83155 -0.78266 -0.77454 -0.70555 -0.69235 -0.68995 -0.68037 -0.67703 -0.66853 -0.64835 -0.62987 -0.58229 -0.56938 -0.55966 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6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.8635 -5.0236 -0.8223 5.1631 -132.4968 -156.5451 -137.6591 -5.1011 -13.5439 11.8109 9.7368 -14.3114 4.5746 -5.1011 -13.5439 11.8109 143.3885 -57.5372 -14.9438 31.8388 -21.9738 -40.4578 27.5467 -22.1450 10.0804 -7.6839 -9689.9483 -2418.6575 -1147.0585 -28.8597 -355.0710 -61.1757 24.4900 34.4146 3.6908 -2229.7017 -2008.0597 -570.8777 11.9084 5.6662 3.4558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:12,13,25,8,9,21,18,17,16,19,20,22,23,6,7,15,24,14,10,11,5,3,4,1,2/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:52O1ONNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s4;s1s4;s8;s9;s5s10;s11;s10;s14;s16;s15;s15;s17s18;s19;s20;s2s22s23;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s5;s5;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3423452 0.1155520 0.0948950 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= 290 290 291 291 291 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 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 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 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= 20910 NPrTT= 105717 LenC2= 17411 LenP2D= 53073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.00D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 291 291 291 291 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1091.02127662607 -1091.03457694027 -0.013300314199 -1091.30361085467 -0.269033914402 -1090.43009397497 0.873516879699 -1091.45228544309 -1.022191468115 -1091.51664618453 -0.064360741443 -1091.52432749761 -0.007681313078 -1091.52459226201 -0.000264764397 -1091.52468226155 -0.000089999546 -1091.52468576846 -0.000003506902 -1091.52475925826 -0.000073489802 -1091.52476516243 -0.000005904174 -1091.52476212988 0.000003032549 -1091.52476587229 -0.000003742410 -1091.52476600448 -0.000000132187 -1091.52476600865 -0.000000004168 -1091.52476600891 -0.000000000267 -1091.52476600898 -0.000000000067 -1091.52476600893 0.000000000051 -1091.52476601 19 1.087844235359e+03 -7.009349426926e+03 2.596723878200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. 3.39714945e-01 -1.97643143e+00 -3.23500661e-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 8 8 7 7 7 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 -0.041658789 0.042056782 -0.025270684 0.019419256 0.005885567 0.030002564 0.001288044 0.001446591 -0.003038950 0.043295391 0.015668560 -0.003950210 -0.004408767 0.003689813 0.017145923 0.001206700 0.004255493 -0.009790975 -0.001362964 0.000620411 -0.008807105 -0.013336338 0.001275705 -0.016653126 -0.004913557 0.018885379 -0.004011043 -0.035201000 0.070517220 -0.014162479 0.004440181 -0.041952309 0.016447858 -0.011688859 -0.008239684 0.000501167 -0.001306711 0.008068050 0.010893894 0.017557179 -0.031047311 -0.053682094 -0.018003373 -0.017297071 -0.000470253 0.004852281 -0.015799082 0.033523216 0.009007589 -0.019075688 0.004792753 -0.001653901 -0.000824855 0.022283668 0.009641303 -0.000778751 -0.006388658 0.010430439 0.003564101 0.013947905 0.004203757 -0.008156229 -0.000963818 -0.007626441 -0.003758822 -0.020568609 -0.000219247 0.007038657 0.017490812 -0.005232712 -0.003681417 -0.013531396 0.019335810 -0.003326429 -0.000072698 0.004416616 -0.010565408 0.011279094 -0.001573823 0.005307514 0.000077432 -0.004566358 0.005661584 -0.003173454 -0.005210903 -0.005826709 -0.000440671 0.009676474 0.000595634 -0.002365810 0.002937864 -0.010249322 0.011050952 -0.004830814 -0.004709354 -0.004659613 -0.000014475 -0.010399265 0.011756900 -0.005345509 0.001879924 0.003703189 0.000977088 0.005496170 -0.002306389 -0.001982050 -0.006161400 -0.003024445 0.005973795 0.001626474 0.002049676 0.001506964 0.001175237 -0.005538668 -0.004588533 0.003082599 0.004524270 -0.002613976 0.006189266 -0.000613045 0.002391558 -0.003792718 -0.005006576 0.000318741 -0.000918274 0.006349152 -0.002834878 -0.001824975 -0.004431213 -0.004267257 0.001541532 0.003363172 0.002716339 -0.005340687 0.002171260 0.000837797 -0.001831855 -0.001845178 -0.001077827 0.003140496 -0.002639149 0.006990911 -0.001113439 -0.000455433 0.004579679 0.000717728 0.004322578 0.003023514 0.001277457 0.005730000 -0.003359799 -0.005770305 -0.006615789 -0.002146411 0.001777415 -0.008929902 0.070517220 0.013602492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1091.57511711532 -1091.57506604255 0.000051072769 -1091.57512071309 -0.000054670537 -1091.57512651286 -0.000005799773 -1091.57512235439 0.000004158470 -1091.57512705494 -0.000004700551 -1091.57512722954 -0.000000174601 -1091.57512723036 -0.000000000820 -1091.57512723047 -0.000000000106 -1091.57512723045 0.000000000015 -1091.57512723 10 1.086016873091e+03 -6.894104484345e+03 2.540381795546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 V V V -18.796306 -18.724003 -14.029619 -14.014150 -13.974506 -9.991962 -9.967937 -9.955588 -9.953679 -9.939404 -9.918050 -9.911278 -9.910881 -9.910439 -9.908073 -9.907270 -9.906580 -9.905975 -9.905579 -9.904868 -9.904485 -9.902062 -9.897710 -9.875722 -9.865625 -0.971765 -0.937595 -0.864546 -0.833484 -0.821152 -0.777019 -0.760106 -0.698246 -0.683354 -0.679179 -0.675526 -0.668085 -0.661116 -0.642644 -0.622976 -0.579690 -0.562218 -0.555755 -0.554777 -0.548971 -0.536940 -0.505465 -0.495120 -0.487627 -0.478586 -0.469104 -0.460229 -0.434265 -0.424340 -0.419643 -0.415626 -0.412221 -0.403457 -0.399522 -0.392796 -0.386891 -0.383944 -0.382374 -0.378504 -0.372698 -0.362548 -0.358200 -0.352588 -0.343237 -0.338923 -0.333923 -0.330096 -0.323816 -0.322234 -0.316482 -0.311198 -0.310328 -0.303827 -0.299133 -0.292266 -0.283154 -0.280474 -0.278202 -0.275156 -0.271173 -0.235414 -0.227180 -0.208746 -0.197727 -0.190539 -0.177013 -0.147174 -0.060003 -0.041285 -0.034925 -0.020141 0.015121 0.041240 0.050529 0.085866 0.088009 0.090591 0.092107 0.094637 0.099220 0.100441 0.108022 0.109459 0.117599 0.119706 0.126453 0.130803 0.135948 0.142595 0.143495 0.144292 0.150897 0.152663 0.154064 0.163949 0.165686 0.166934 0.171493 0.172164 0.177364 0.182887 0.186081 0.188482 0.192171 0.196959 0.200624 0.203062 0.203947 0.207830 0.208924 0.215859 0.225038 0.228584 0.233056 0.234188 0.237279 0.249262 0.249999 0.260926 0.268745 0.275946 0.276002 0.277930 0.286211 0.286540 0.290928 0.294704 0.299084 0.308189 0.309342 0.313895 0.319302 0.324253 0.328428 0.338663 0.341461 0.345347 0.352342 0.354735 0.361750 0.366439 0.371971 0.377566 0.379288 0.381143 0.387626 0.392580 0.394787 0.400472 0.403794 0.407379 0.410788 0.414681 0.419062 0.423819 0.428497 0.435550 0.438123 0.448272 0.451915 0.455904 0.459967 0.470682 0.474801 0.480049 0.487583 0.494188 0.502681 0.507746 0.521144 0.526691 0.535290 0.545419 0.557204 0.566470 0.578200 0.594960 0.602492 0.619458 0.621753 0.627010 0.641931 0.647871 0.664558 0.677946 0.682189 0.690971 0.701977 0.716246 0.737981 0.743014 0.755334 0.781381 0.784864 0.796077 0.798801 0.816886 0.839499 0.849809 0.865028 0.884391 0.889086 0.901576 0.905876 0.918429 0.923699 0.935182 0.939160 0.952310 0.969237 0.974363 0.982664 0.991289 0.997935 1.016326 1.020294 1.027247 1.046019 1.051081 1.056096 1.065370 1.072513 1.076563 1.079356 1.089096 1.103397 1.109892 1.117980 1.127362 1.139350 1.145547 1.153241 1.164972 1.182396 1.189913 1.201338 1.212577 1.224549 1.250175 1.281173 1.298408 1.310175 1.318199 1.336230 1.373968 1.402081 1.453334 1.459862 1.498792 1.525791 1.538145 1.595046 1.735654 1.786151 22.286269 22.350818 22.508573 22.511823 22.514404 22.546164 22.568689 22.572719 22.579601 22.588251 22.596291 22.641899 22.655875 22.663764 22.671024 22.679641 22.690618 22.730689 22.780447 22.794121 31.505079 31.555572 31.575424 41.555017 41.586667 29.116433 29.117386 22.045823 22.046599 22.049553 15.956575 15.957059 15.955936 15.958307 15.955236 15.957241 15.959388 15.953307 15.954067 15.954316 15.956136 15.959322 15.954423 15.957604 15.954985 15.954443 15.954311 15.955912 15.957121 15.956952 2.542501 2.392642 1.920309 1.988161 1.774782 1.551271 1.568858 1.640431 1.574648 1.637492 1.423321 1.613946 1.700516 1.588338 1.590203 1.582559 1.517642 1.482582 1.561658 1.390151 1.600044 1.414936 1.368519 1.181197 1.337500 1.611291 1.551500 1.367567 1.129049 1.319685 1.163878 1.197143 1.363318 1.268864 1.376043 1.051720 1.254231 1.361689 1.234634 1.209543 1.306899 1.299900 1.522905 1.314528 1.150757 1.249711 1.474884 1.383645 1.343804 1.330198 1.465093 1.501042 1.346772 1.230735 1.155778 1.413998 1.802334 1.279449 1.368364 1.480979 1.369790 1.197499 1.878046 1.918414 2.045398 1.558331 1.716386 1.835151 1.413871 1.428838 1.574308 1.977413 1.881071 1.361532 1.361864 1.188500 1.305450 1.541647 1.200816 1.222268 1.181512 1.568754 1.217618 1.758313 1.145047 1.169102 1.209153 1.166743 1.268773 1.523030 1.445290 1.300119 1.280167 1.229185 1.515636 1.187983 1.539265 1.287100 1.441123 1.229360 1.184559 1.218202 1.252142 1.451417 1.636493 1.286811 1.572952 1.289657 1.439513 1.276118 1.351896 1.232454 1.150592 1.417769 1.249711 1.352573 1.622039 1.505605 1.341033 1.551203 1.757654 1.372955 1.385963 1.417688 1.378775 1.473175 1.805490 1.724861 1.412606 1.468769 1.536154 1.628437 1.521361 1.521296 1.485560 1.767155 1.763454 1.578208 1.627098 1.727698 2.056032 1.709337 1.907956 2.261051 1.836798 2.031036 1.816389 1.763236 1.858465 2.004948 1.752233 2.094646 2.200929 2.054478 1.881408 2.149325 2.026717 2.173082 2.070553 1.877649 2.142670 2.203105 2.049983 2.246426 2.173138 1.855615 2.029075 2.166435 2.140340 2.082264 2.335269 2.205496 2.043374 1.982739 2.187397 2.107553 1.862926 2.084215 3.069153 1.991508 3.098156 2.284833 2.370123 2.041201 2.435023 2.121813 2.794921 2.388423 2.556263 2.371979 2.369164 2.541116 2.529613 2.479890 2.504580 2.388342 2.589430 2.583851 2.809178 2.772967 2.824499 2.875712 2.848206 2.854561 2.846388 2.821185 2.748219 2.804286 2.867579 2.960170 2.884823 2.920856 2.845405 2.957566 2.940546 2.841864 2.843672 2.558122 2.708694 2.878727 3.007106 2.743208 2.598768 2.716202 2.779592 2.606364 2.672059 2.739502 2.946916 2.813521 2.695978 2.957945 2.694898 2.679863 2.728589 2.659073 2.658003 2.658488 2.823700 2.728833 2.813124 2.803625 2.780167 2.853847 2.751134 2.867456 3.233828 3.278868 3.107474 3.640853 3.601984 3.886810 5.195698 5.376268 57.409285 57.406837 57.395663 57.402976 57.403694 57.407778 57.410630 57.408903 57.408661 57.403381 57.402807 57.380908 57.385827 57.387825 57.391555 57.394678 57.393821 57.399974 57.382888 57.383259 80.071106 80.071357 80.070317 105.841593 105.843337 1.086016873091D+03 PT20044.700S 2017-05-23T07:28:11.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 N 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 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 1.13247 0.85920 0.97251 0.84732 1.29629 1.06978 1.03271 0.41003 0.24029 0.35149 1.13220 0.85947 0.93884 0.88033 1.00599 1.28527 1.18396 0.16339 0.44149 0.34849 1.15940 0.83081 0.83571 0.75261 0.90761 1.02437 1.09169 0.04124 0.15313 0.24107 1.15918 0.83101 0.80789 0.77621 0.96472 0.96616 1.14980 0.10447 0.11496 0.40239 1.15902 0.83139 0.80716 0.77476 1.17613 1.03964 0.93907 0.50227 0.28391 0.20182 1.17427 0.81409 0.73375 0.62185 0.80991 0.95662 0.89927 0.00498 0.19927 0.13004 1.17423 0.81409 0.73205 0.65529 0.77711 0.97351 0.92381 0.05214 0.19778 0.15935 1.17426 0.81421 0.73433 0.59455 0.89942 0.82732 0.93726 0.07156 0.09244 0.17030 1.17427 0.81420 0.73424 0.59198 0.90830 0.89506 0.85740 0.15559 0.08627 0.11092 1.17423 0.81386 0.75703 0.28093 0.87490 0.82540 0.94106 0.11660 -0.10555 -0.07690 1.17448 0.81384 0.78932 0.27628 0.91151 0.83772 0.76520 0.18239 0.09852 0.19401 1.17420 0.81431 0.72537 0.68126 0.87996 0.92847 0.92128 0.14135 0.24442 0.23551 1.17420 0.81431 0.72572 0.68446 0.92043 0.88100 0.92873 0.22439 0.14720 0.24075 1.17433 0.81385 0.76563 0.30933 0.83521 0.93546 0.83735 0.09266 -0.07140 -0.04066 1.17421 0.81380 0.75704 0.37105 0.91364 0.82840 0.92341 -0.09616 0.15531 -0.21840 1.17433 0.81395 0.75624 0.50427 0.80376 0.91244 0.93476 0.21718 0.14740 0.07700 1.17427 0.81405 0.74544 0.54202 0.83194 0.89437 0.93121 0.23340 0.14493 0.11630 1.17433 0.81413 0.74948 0.52156 0.81241 0.88814 0.94126 0.18831 0.02203 0.16550 1.17433 0.81393 0.75160 0.54394 0.92181 0.78384 0.93272 0.06225 0.21031 0.19870 1.17434 0.81399 0.75279 0.53154 0.92994 0.78995 0.91876 0.10340 0.22937 0.11707 1.17438 0.81410 0.75632 0.52017 0.79525 0.90595 0.92238 0.20660 0.13305 0.00275 1.17426 0.81406 0.74656 0.51369 0.93590 0.82048 0.90998 0.09467 0.28289 0.10273 1.17429 0.81409 0.74852 0.52290 0.91780 0.80731 0.92661 0.04419 0.22925 0.18064 1.17438 0.81400 0.77825 0.26314 0.78916 0.83800 0.94572 -0.04953 0.15053 -0.05326 1.17428 0.81430 0.74871 0.67812 0.86831 0.94436 0.85487 0.17194 0.16887 0.14126 0.52197 0.28752 0.52026 0.21865 0.51246 0.23233 0.52238 0.23787 0.52540 0.26003 0.52017 0.29639 0.52282 0.24748 0.52104 0.30049 0.51796 0.25898 0.51152 0.25166 0.51488 0.27019 0.51808 0.26020 0.51096 0.24779 0.51473 0.26744 0.51872 0.22259 0.51961 0.25622 0.52068 0.24731 0.52057 0.24961 0.52016 0.23961 0.52040 0.25077 0.49739 0.20004 0.49494 0.18130 0.52072 0.23089 0.51595 0.23268 0.51673 0.23373 0.51697 0.26158 0.51664 0.25973 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 O O N N N 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 -0.212092 -0.239427 -0.037638 -0.276797 -0.715162 -0.344046 -0.459353 -0.315633 -0.328230 0.398434 -0.043260 -0.746130 -0.741206 0.348243 0.377687 -0.341338 -0.427951 -0.277137 -0.393432 -0.361152 -0.230958 -0.395213 -0.365605 0.349611 -0.565018 0.190504 0.261081 0.255204 0.239743 0.214573 0.183444 0.229702 0.178469 0.223065 0.236826 0.214934 0.221723 0.241252 0.217832 0.258688 0.224172 0.232009 0.229820 0.240224 0.228826 0.302567 0.323757 0.248397 0.251373 0.249541 0.221452 0.223626 0.00000 -9.99196 -9.96794 -9.95559 -9.95368 -9.93940 -9.91805 -9.91128 -9.91088 -9.91044 -9.90807 -9.90727 -9.90658 -9.90598 -9.90558 -9.90487 -9.90448 -9.90206 -9.89771 -9.87572 -9.86563 -0.97177 -0.93759 -0.86455 -0.83348 -0.82115 -0.77702 -0.76011 -0.69825 -0.68335 -0.67918 -0.67553 -0.66809 -0.66112 -0.64264 -0.62298 -0.57969 -0.56222 -0.55575 -0.55478 -0.54897 -0.53694 -0.50547 -0.49512 -0.48763 -0.47859 -0.46910 -0.46023 -0.43427 -0.42434 -0.41964 -0.41563 -0.41222 -0.40346 -0.39952 -0.39280 -0.38689 -0.38394 -0.38237 -0.37850 -0.37270 -0.36255 -0.35820 -0.35259 -0.34324 -0.33892 -0.33392 -0.33010 -0.32382 -0.32223 -0.31648 -0.31120 -0.31033 -0.30383 -0.29913 -0.29227 -0.28315 -0.28047 -0.27820 -0.27516 -0.27117 -0.23541 -0.22718 -0.20875 -0.19773 -0.19054 -0.17701 -0.14717 -0.06000 -0.04128 -0.03492 -0.02014 0.01512 0.04124 0.05053 0.08587 0.08801 0.09059 0.09211 0.09464 0.09922 0.10044 0.10802 0.10946 0.11760 0.11971 0.12645 0.13080 0.13595 0.14259 0.14349 0.14429 0.15090 0.15266 0.15406 0.16395 0.16569 0.16693 0.17149 0.17216 0.17736 0.18289 0.18608 0.18848 0.19217 0.19696 0.20062 0.20306 0.20395 0.20783 0.20892 0.21586 0.22504 0.22858 0.23306 0.23419 0.23728 0.24926 0.25000 0.26093 0.26874 0.27595 0.27600 0.27793 0.28621 0.28654 0.29093 0.29470 0.29908 0.30819 0.30934 0.31390 0.31930 0.32425 0.32843 0.33866 0.34146 0.34535 0.35234 0.35474 0.36175 0.36644 0.37197 0.37757 0.37929 0.38114 0.38763 0.39258 0.39479 0.40047 0.40379 0.40738 0.41079 0.41468 0.41906 0.42382 0.42850 0.43555 0.43812 0.44827 0.45191 0.45590 0.45997 0.47068 0.47480 0.48005 0.48758 0.49419 0.50268 0.50775 0.52114 0.52669 0.53529 0.54542 0.55720 0.56647 0.57820 0.59496 0.60249 0.61946 0.62175 0.62701 0.64193 0.64787 0.66456 0.67795 0.68219 0.69097 0.70198 0.71625 0.73798 0.74301 0.75533 0.78138 0.78486 0.79608 0.79880 0.81689 0.83950 0.84981 0.86503 0.88439 0.88909 0.90158 0.90588 0.91843 0.92370 0.93518 0.93916 0.95231 0.96924 0.97436 0.98266 0.99129 0.99794 1.01633 1.02029 1.02725 1.04602 1.05108 1.05610 1.06537 1.07251 1.07656 1.07936 1.08910 1.10340 1.10989 1.11798 1.12736 1.13935 1.14555 1.15324 1.16497 1.18240 1.18991 1.20134 1.21258 1.22455 1.25017 1.28117 1.29841 1.31017 1.31820 1.33623 1.37397 1.40208 1.45333 1.45986 1.49879 1.52579 1.53814 1.59505 1.73565 1.78615 22.28627 22.35082 22.50857 22.51182 22.51440 22.54616 22.56869 22.57272 22.57960 22.58825 22.59629 22.64190 22.65588 22.66376 22.67102 22.67964 22.69062 22.73069 22.78045 22.79412 31.50508 31.55557 31.57542 41.55502 41.58667 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 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|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|V|V|V -18.79631 -18.72400 -14.02962 -14.01415 -13.97451 -9.99196 -9.96794 -9.95559 -9.95368 -9.93940 -9.91805 -9.91128 -9.91088 -9.91044 -9.90807 -9.90727 -9.90658 -9.90598 -9.90558 -9.90487 -9.90448 -9.90206 -9.89771 -9.87572 -9.86563 -0.97177 -0.93759 -0.86455 -0.83348 -0.82115 -0.77702 -0.76011 -0.69825 -0.68335 -0.67918 -0.67553 -0.66809 -0.66112 -0.64264 -0.62298 -0.57969 -0.56222 -0.55575 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0.87566 0.91028 0.16222 0.14916 0.16655 0.51542 0.26822 0.51416 0.23153 0.50993 0.23466 0.51474 0.25559 0.51745 0.27167 0.51261 0.30122 0.51846 0.28187 0.51307 0.30021 0.51247 0.27853 0.50899 0.26738 0.50962 0.28532 0.50977 0.24182 0.50950 0.27278 0.50977 0.29057 0.51410 0.23929 0.51484 0.26794 0.51550 0.25763 0.51632 0.22865 0.51147 0.21869 0.51620 0.26176 0.49529 0.20174 0.48959 0.17239 0.51565 0.24432 0.51139 0.23664 0.51292 0.24076 0.51162 0.26473 0.51169 0.26631 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 O O N N N 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 -0.279209 -0.261645 -0.094103 -0.265121 -0.696608 -0.392757 -0.407546 -0.330024 -0.332222 0.269809 0.081759 -0.675445 -0.683698 0.322729 0.265701 -0.314686 -0.416035 -0.271607 -0.310261 -0.350915 -0.212375 -0.379221 -0.359910 0.326186 -0.538037 0.216367 0.254312 0.255408 0.229660 0.210873 0.186176 0.199675 0.186717 0.208997 0.223624 0.205061 0.248408 0.217720 0.199666 0.246612 0.217219 0.226872 0.255030 0.269847 0.222039 0.302975 0.338019 0.240021 0.251967 0.246324 0.223649 0.222005 0.00000 7.44028565e-01 -1.75312571e+00 -8.18394176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8911 -4.4560 -2.0802 5.2687 -131.1770 -153.9858 -137.8928 -4.5826 -7.5419 6.7673 9.8415 -12.9672 3.1257 -4.5826 -7.5419 6.7673 188.6560 -49.4247 -52.3485 22.5738 -19.1045 -22.3870 17.7902 -20.2680 -8.0967 -3.0364 -9769.5763 -3265.7850 -827.5161 -390.7499 -362.9445 -324.6715 -165.5885 -86.5806 -173.5275 -2496.9357 -2076.0005 -628.4716 -90.7677 -12.3625 -97.6480 0 -1091.5751272 6.342E-9 1.063E-4 7.3169231,-9.6408284,2.3239053,-3.4070247,-5.6072005,5.0313575 C01 [X(C20H27N3O2)] 0.7440286 -1.7531257 -0.8183942 @ -0.000213558 0.000385418 -0.000004282 0.000067196 -0.000158377 -0.000143259 0.000068916 -0.000244136 0.000188675 -0.000255510 0.000216201 -0.000062915 0.000252627 -0.000018282 0.000010824 -0.000169454 0.000135976 -0.000067678 0.000439208 -0.000135207 0.000046998 0.000072500 0.000171721 0.000007524 0.000002485 -0.000057399 -0.000116127 -0.000023580 0.000140902 -0.000029988 0.000240295 -0.000479923 0.000023839 -0.000058752 -0.000040380 -0.000025347 -0.000088734 0.000047424 -0.000167160 -0.000088586 -0.000004438 -0.000030827 -0.000147964 -0.000034359 -0.000147117 0.000037481 -0.000317637 0.000097376 0.000045057 -0.000107100 0.000104641 -0.000070833 0.000144013 0.000027397 0.000186778 0.000036436 0.000060243 0.000200543 0.000059523 0.000053582 -0.000007859 0.000058379 -0.000153302 -0.000193701 -0.000056455 -0.000061009 -0.000078517 -0.000025714 0.000020275 0.000047601 0.000050559 0.000065420 -0.000047176 0.000206024 0.000209631 -0.000008965 -0.000023315 -0.000058233 -0.000026134 -0.000049852 0.000034403 -0.000000970 0.000001748 -0.000007813 0.000004403 0.000030342 0.000046142 -0.000093859 0.000042322 0.000004962 -0.000037468 -0.000035464 0.000013917 0.000055590 -0.000017742 -0.000008660 0.000012452 0.000037382 -0.000003216 0.000015617 -0.000017873 0.000011222 -0.000007475 -0.000003876 -0.000002049 0.000033578 0.000034549 -0.000009319 0.000000630 0.000032577 0.000119907 -0.000010549 -0.000007758 0.000056969 0.000069160 -0.000031762 0.000023696 0.000014351 0.000065260 -0.000018231 -0.000020885 0.000030440 -0.000010395 0.000005589 -0.000001270 -0.000031314 -0.000028759 -0.000002402 -0.000009348 -0.000037270 -0.000022568 0.000003149 -0.000009374 -0.000001845 -0.000001164 -0.000067441 0.000016919 -0.000030707 -0.000081596 0.000003534 0.000003469 0.000015938 0.000035195 0.000051658 -0.000009203 -0.000006604 -0.000014731 -0.000020920 -0.000026703 -0.000018959 0.000004069 -0.000024037 -0.000033450 0.000013028 -0.000030363 -0.000019314 314.2328999999998 AuxInfo=1/0/N:12,13,25,8,9,21,18,17,16,19,20,22,23,6,7,15,24,14,10,11,5,3,4,1,2/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:52O1ONNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s4;s1s4;s8;s9;s5s10;s11;s10;s14;s16;s15;s15;s17s18;s19;s20;s2s22s23;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s5;s5;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000057955 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H27N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:12,13,25,8,9,21,18,17,16,19,20,22,23,6,7,15,24,14,10,11,5,3,4,1,2/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:52O1ONNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s4;s1s4;s8;s9;s5s10;s11;s10;s14;s16;s15;s15;s17s18;s19;s20;s2s22s23;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s5;s5;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1335.inp" -scrdir="/scratch/" chk=000057955-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 000057955 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000446 0.000118 0.077586 0.023948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.546105e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2176.1306940019 304 708 304 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H27N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:12,13,25,8,9,21,18,17,16,19,20,22,23,6,7,15,24,14,10,11,5,3,4,1,2/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:52O1ONNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s4;s1s4;s8;s9;s5s10;s11;s10;s14;s16;s15;s15;s17s18;s19;s20;s2s22s23;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s5;s5;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3423452 0.1155520 0.0948950 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= 20910 NPrTT= 105717 LenC2= 17411 LenP2D= 53073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.00D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 291 291 291 291 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1091.09891285757 -1091.24720747581 -0.148294618242 -1091.29670633319 -0.049498857380 -1090.56671480664 0.729991526554 -1091.51894042463 -0.952225617990 -1091.56445459889 -0.045514174266 -1091.57471552960 -0.010260930709 -1091.57502577283 -0.000310243228 -1091.57518246977 -0.000156696941 -1091.57519118834 -0.000008718564 -1091.57515243447 0.000038753863 -1091.57515860445 -0.000006169979 -1091.57515337579 0.000005228657 -1091.57515991200 -0.000006536206 -1091.57516018028 -0.000000268281 -1091.57516018543 -0.000000005153 -1091.57516018545 -0.000000000013 -1091.57516018554 -0.000000000092 -1091.57516019 18 1.086016646071e+03 -6.894103855217e+03 2.540381354958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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= 939523268 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= 710000000 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= 1.95D-14 1.00D-09 XBig12= 4.84D+02 1.02D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.81D+02 2.60D+00. 156 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 6.06D-01 7.20D-02. 156 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 2.79D-04 1.38D-03. 91 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 3.30D-08 1.80D-05. 7 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 3.34D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.59D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 725 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.839 5.201 259.848 -10.827 8.595 193.453 467.406 30.581 498.343 -38.770 38.212 391.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8997.100S 2017-05-23T08:05:56.000+02:00 -18.79632 -18.72399 -14.02962 -14.01416 -13.97449 -9.99197 -9.96794 -9.95559 -9.95368 -9.93941 -9.91805 -9.91127 -9.91089 -9.91045 -9.90808 -9.90729 -9.90657 -9.90599 -9.90557 -9.90488 -9.90449 -9.90207 -9.89772 -9.87572 -9.86562 -0.97177 -0.93759 -0.86455 -0.83349 -0.82114 -0.77703 -0.76011 -0.69825 -0.68336 -0.67918 -0.67552 -0.66809 -0.66112 -0.64265 -0.62298 -0.57969 -0.56222 -0.55576 -0.55478 -0.54897 -0.53694 -0.50547 -0.49512 -0.48764 -0.47859 -0.46911 -0.46023 -0.43427 -0.42434 -0.41964 -0.41563 -0.41222 -0.40346 -0.39953 -0.39280 -0.38689 -0.38394 -0.38238 -0.37850 -0.37270 -0.36255 -0.35820 -0.35259 -0.34324 -0.33893 -0.33393 -0.33010 -0.32382 -0.32224 -0.31648 -0.31120 -0.31033 -0.30383 -0.29913 -0.29226 -0.28316 -0.28048 -0.27820 -0.27516 -0.27118 -0.23542 -0.22719 -0.20875 -0.19773 -0.19054 -0.17702 -0.14716 -0.06001 -0.04129 -0.03493 -0.02014 0.01511 0.04123 0.05052 0.08587 0.08800 0.09059 0.09211 0.09464 0.09921 0.10044 0.10802 0.10946 0.11759 0.11972 0.12647 0.13081 0.13594 0.14259 0.14349 0.14429 0.15090 0.15266 0.15406 0.16394 0.16568 0.16693 0.17149 0.17216 0.17737 0.18288 0.18608 0.18848 0.19217 0.19696 0.20062 0.20306 0.20394 0.20783 0.20891 0.21585 0.22503 0.22857 0.23306 0.23417 0.23728 0.24925 0.24999 0.26089 0.26874 0.27595 0.27598 0.27791 0.28621 0.28653 0.29092 0.29468 0.29907 0.30818 0.30932 0.31390 0.31929 0.32423 0.32840 0.33862 0.34144 0.34534 0.35230 0.35470 0.36177 0.36643 0.37197 0.37755 0.37927 0.38115 0.38763 0.39257 0.39478 0.40043 0.40378 0.40736 0.41078 0.41468 0.41904 0.42380 0.42850 0.43553 0.43813 0.44830 0.45189 0.45591 0.45996 0.47068 0.47479 0.48005 0.48762 0.49418 0.50268 0.50775 0.52119 0.52668 0.53529 0.54544 0.55721 0.56646 0.57820 0.59498 0.60249 0.61948 0.62172 0.62701 0.64185 0.64786 0.66453 0.67794 0.68216 0.69097 0.70196 0.71623 0.73799 0.74299 0.75531 0.78137 0.78486 0.79607 0.79879 0.81687 0.83948 0.84979 0.86504 0.88439 0.88908 0.90157 0.90587 0.91841 0.92369 0.93518 0.93915 0.95229 0.96923 0.97436 0.98262 0.99130 0.99792 1.01633 1.02029 1.02725 1.04601 1.05106 1.05608 1.06535 1.07250 1.07656 1.07935 1.08904 1.10340 1.10988 1.11797 1.12736 1.13932 1.14553 1.15321 1.16496 1.18238 1.18991 1.20135 1.21256 1.22452 1.25016 1.28114 1.29840 1.31018 1.31819 1.33624 1.37397 1.40204 1.45333 1.45987 1.49881 1.52580 1.53815 1.59504 1.73567 1.78614 22.28626 22.35081 22.50857 22.51182 22.51440 22.54616 22.56869 22.57272 22.57959 22.58824 22.59628 22.64190 22.65587 22.66377 22.67102 22.67963 22.69061 22.73068 22.78044 22.79411 31.50507 31.55559 31.57542 41.55501 41.58668 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 O O N N N 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 -0.279138 -0.261639 -0.094080 -0.265085 -0.696590 -0.392680 -0.407527 -0.329987 -0.332170 0.269652 0.081616 -0.675581 -0.683652 0.322628 0.265566 -0.314415 -0.416029 -0.271717 -0.310200 -0.350873 -0.212269 -0.379153 -0.359932 0.326139 -0.538000 0.216378 0.254276 0.255430 0.229673 0.210870 0.186160 0.199640 0.186690 0.209019 0.223650 0.205086 0.248368 0.217712 0.199652 0.246533 0.217196 0.226910 0.255066 0.269837 0.222002 0.302984 0.338045 0.240000 0.251979 0.246316 0.223642 0.222002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N C C C C C C C C C C C C C C C C C C C C -0.279138 -0.261639 -0.094080 -0.265085 -0.055561 0.077974 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.5428 15.5236 25.5394 36.5151 45.3914 50.5866 52.7174 60.2519 90.2756 99.4033 104.5438 122.3769 141.7715 147.1107 173.5107 192.7510 224.7856 229.0498 246.9072 250.3784 263.2573 276.4607 291.1490 306.7500 308.9686 345.5052 371.5664 386.0725 388.9806 416.6993 426.3231 446.5593 455.1556 468.2635 473.4960 478.2730 502.7854 510.3822 538.9034 563.8764 591.5525 608.9355 628.9868 664.8194 694.5963 734.9916 747.8153 750.5198 756.7110 766.8822 777.7600 794.9428 801.8268 812.2837 819.8501 844.9709 848.9799 875.6313 917.4605 934.5849 945.9101 967.2990 977.2962 979.8114 985.7003 988.3765 1002.1429 1007.1008 1041.1317 1044.2323 1064.2736 1074.1618 1078.1777 1085.6754 1112.6273 1112.8277 1117.4311 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