Gaussian 09 GINC-KIMIK2110 CBGUSER 000158136 EM64L-G09RevD.01 2-Sep-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 288.2121999999998 0 1 AuxInfo=1/0/N:12,13,22,23,7,8,16,17,18,19,9,14,11,21,15,20,5,6,10,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,19.3,21.1/rA:51OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5850.inp" -scrdir="/scratch/" chk=000158136.chk nprocshared=8 mem=21GB #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 000158136 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 10 14 10 20 21 5 6 7 8 6 9 24 10 25 26 27 28 29 30 31 11 32 12 13 33 34 35 36 37 38 15 39 40 16 17 18 41 19 42 20 43 20 44 22 23 45 46 47 48 49 50 51 1.361 1.4311 1.2227 1.361 1.4268 1.4905 1.5007 1.4925 1.4918 1.4911 1.4754 1.0856 1.4742 1.0869 1.0959 1.0955 1.0954 1.0956 1.0958 1.0955 1.3468 1.0891 1.5025 1.5035 1.0937 1.0949 1.095 1.095 1.0949 1.0949 1.5005 1.0973 1.0973 1.3903 1.3902 1.3949 1.0865 1.3949 1.0865 1.3949 1.0861 1.3949 1.0865 1.5211 1.521 1.0986 1.0957 1.0947 1.0943 1.0955 1.0954 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 20 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 26 26 27 4 4 4 29 29 30 5 5 11 1 1 2 9 9 12 11 11 11 33 33 34 11 11 11 36 36 37 1 1 1 15 15 39 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 3 22 22 23 21 21 21 46 46 47 21 21 21 49 49 50 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 21 7 8 7 8 8 9 24 9 24 24 10 25 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 11 32 32 2 6 6 12 13 13 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 18 19 19 22 23 45 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51 115.4036 117.0765 120.37 116.773 117.304 119.093 113.5037 119.7399 118.0163 117.8893 117.9968 113.1606 120.4156 117.0475 118.2042 117.8697 113.4923 110.3185 113.2117 110.6205 106.8125 107.7833 107.8713 113.195 110.3904 110.5453 106.9284 107.6789 107.8871 127.7139 115.0193 117.2624 126.9562 111.4673 121.5765 123.7935 121.1559 115.0506 112.9194 110.1263 110.1661 107.495 107.5335 108.4514 112.369 110.2537 110.2291 107.676 107.6554 108.5292 109.0533 109.7017 109.7357 110.2241 110.2275 107.8857 119.6531 119.6779 120.669 119.6664 120.9279 119.4057 119.6632 120.9399 119.3967 120.0013 118.9815 121.0147 120.007 119.6813 120.3116 120.0385 119.9685 119.9931 109.2241 109.2168 111.1919 111.8761 108.1603 107.1717 110.8068 110.9125 111.3034 106.5889 108.5943 108.4762 110.903 110.4265 111.4108 106.6722 108.6926 108.5852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 21 21 20 20 20 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 24 24 4 4 6 6 24 24 4 4 5 5 25 25 5 5 32 32 9 9 9 13 13 13 9 9 9 12 12 12 1 1 39 39 40 40 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 44 3 3 3 23 23 23 45 45 45 3 3 3 22 22 22 45 45 45 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 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 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 10 10 14 14 14 20 20 21 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 2 6 15 39 40 18 19 22 23 45 9 24 9 24 10 25 10 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 25 10 25 11 32 11 32 11 32 1 2 1 2 1 2 12 13 12 13 33 34 35 33 34 35 36 37 38 36 37 38 16 17 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 3 19 3 19 3 18 3 18 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 0.0009 179.9753 179.9996 59.193 -59.1688 60.0479 -119.9976 -118.6836 118.6711 0.6059 1.2675 146.0614 -143.1619 1.632 -142.044 2.9151 1.1683 146.1274 161.3411 41.7118 -79.4952 92.0515 -27.5779 -148.7849 -53.1537 -172.7831 66.0099 -26.8899 92.9272 -147.7821 41.7612 161.5783 -79.131 -173.7086 -53.8915 65.3992 139.1829 -3.4977 -2.5684 -145.2491 86.4173 -94.3722 156.51 -24.2795 -59.9701 119.2403 85.6913 -94.3327 155.3389 -24.6851 -60.4201 119.556 0.0109 179.9956 -179.1843 0.8005 0.0288 -120.1411 120.2758 -179.9568 59.8733 -59.7098 0.069 -120.0525 120.1475 -179.945 59.9335 -59.8665 -89.9617 90.0085 30.5246 -149.5052 149.508 -30.5217 179.9591 -0.0121 -0.0109 -179.982 -179.955 -0.1132 0.015 179.8568 0.0044 179.4333 179.976 -0.5951 -0.0126 179.9306 -179.8568 0.0864 179.9524 -0.0021 0.5353 -179.4192 -179.9483 0.0062 0.1089 -179.9366 -58.8477 59.3271 -179.7992 62.1926 -179.6326 -58.7589 -179.9985 -61.8236 59.0501 58.7329 -59.2983 179.9484 -62.3116 179.6573 58.9039 179.2898 61.2586 -59.4947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 14550 LenP2D= 44280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.23D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00155 0.00180 0.00222 0.00368 0.00500 0.00525 0.00602 0.00667 0.00739 0.00912 0.01302 0.01619 0.01757 0.01952 0.02081 0.02134 0.02161 0.02169 0.02189 0.02194 0.02228 0.02303 0.02376 0.02543 0.02667 0.02759 0.02964 0.03809 0.04013 0.04206 0.04486 0.04946 0.05239 0.05578 0.05604 0.05702 0.05735 0.05767 0.05792 0.05973 0.06029 0.06632 0.06922 0.06949 0.07031 0.07236 0.07334 0.07974 0.09352 0.09776 0.11483 0.12281 0.13821 0.14913 0.15192 0.15563 0.15705 0.15925 0.15930 0.15982 0.15984 0.15992 0.16003 0.16005 0.16011 0.16017 0.16031 0.16035 0.16049 0.16083 0.16121 0.16126 0.16176 0.16193 0.16222 0.16332 0.16525 0.17288 0.18283 0.19137 0.19524 0.21768 0.22136 0.22325 0.23004 0.23690 0.23947 0.24352 0.24849 0.25152 0.25603 0.25872 0.27497 0.27892 0.29617 0.29820 0.30504 0.31452 0.31955 0.32290 0.32799 0.33057 0.33223 0.33478 0.33730 0.33961 0.34005 0.34050 0.34090 0.34163 0.34173 0.34195 0.34201 0.34202 0.34218 0.34243 0.34255 0.34265 0.34315 0.34369 0.34396 0.34450 0.34524 0.34556 0.34862 0.34956 0.35089 0.35184 0.35216 0.35224 0.35278 0.35361 0.35904 0.36839 0.38679 0.41508 0.42457 0.43222 0.46490 0.46556 0.47721 0.48975 0.51399 0.53684 0.58022 0.92473 RFO step: Lambda=-3.30933551D-08. 1 2 3 0.00215086 0.00000153 0.00000000 0.00000062 0.00000003 0.00000003 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 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 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 2.65200 2.85261 2.38140 2.64782 2.81852 2.90753 2.95016 2.88877 2.88660 2.96439 2.80655 2.07129 2.80032 2.06675 2.08988 2.08578 2.09099 2.08347 2.09090 2.09184 2.58358 2.07900 2.86937 2.87247 2.08145 2.09455 2.09431 2.08622 2.09496 2.09514 2.84316 2.08720 2.08780 2.67194 2.68571 2.67009 2.07282 2.65427 2.07184 2.68063 2.06649 2.68339 2.06777 2.90869 2.89509 2.09735 2.08674 2.08542 2.08932 2.08638 2.08462 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-0.00013 -0.00006 -0.00043 -0.00028 -0.00023 -0.00048 -0.00034 -0.00029 -0.00029 -0.00028 -0.00023 -0.00023 -0.00022 -0.00018 -0.00067 -0.00054 -0.00052 -0.00039 -0.00048 -0.00035 0.00014 0.00023 0.00001 0.00010 -0.00008 -0.00029 0.00005 -0.00016 -0.00005 0.00012 -0.00014 0.00002 -0.00006 -0.00014 0.00015 0.00007 0.00001 0.00003 -0.00016 -0.00013 0.00004 0.00002 0.00012 0.00010 0.00001 -0.00003 -0.00002 -0.00012 -0.00015 -0.00015 -0.00002 -0.00005 -0.00004 -0.00036 -0.00031 -0.00039 -0.00033 -0.00029 -0.00036 -0.00041 -0.00036 -0.00044 2.65200 2.85265 2.38140 2.64779 2.81854 2.90751 2.95033 2.88876 2.88660 2.96420 2.80663 2.07129 2.80026 2.06674 2.08985 2.08579 2.09102 2.08347 2.09092 2.09181 2.58361 2.07898 2.86937 2.87248 2.08143 2.09459 2.09428 2.08619 2.09495 2.09515 2.84313 2.08718 2.08781 2.67195 2.68572 2.67011 2.07283 2.65424 2.07184 2.68064 2.06649 2.68342 2.06777 2.90871 2.89511 2.09735 2.08673 2.08541 2.08930 2.08639 2.08461 2.08804 2.01415 2.08792 2.09091 2.05367 2.01764 2.08863 1.98255 2.16340 1.97090 2.09589 1.94721 2.02506 2.13899 2.01668 2.06502 2.04222 1.98689 1.92221 1.96880 1.92614 1.87800 1.88424 1.88173 1.95269 1.91488 1.93246 1.89521 1.88496 1.88177 2.21311 2.02355 2.04653 2.14041 1.92477 2.21795 2.17779 2.10495 2.00045 1.98019 1.92996 1.92739 1.88315 1.87995 1.85826 1.95383 1.93744 1.93868 1.88610 1.88541 1.85868 1.88190 1.87977 1.87386 1.96113 1.97386 1.88917 2.11309 2.10728 2.06281 2.12242 2.08436 2.07641 2.11345 2.08510 2.08460 2.08321 2.08153 2.11844 2.09530 2.12121 2.06667 2.18806 2.00589 2.08915 1.92226 1.83069 1.89230 1.97228 1.93091 1.91149 1.91846 1.95228 1.92397 1.88775 1.89142 1.88846 1.92406 1.93146 1.92424 1.89052 1.89515 1.89757 -0.01141 3.11958 -2.99453 1.16845 -0.86250 -0.03789 3.11776 -1.36861 2.78729 0.74638 0.06409 2.66846 -2.46988 0.13449 -2.49408 0.06787 -0.02264 2.53931 2.76765 0.66917 -1.43684 1.55348 -0.54499 -2.65100 -0.95842 -3.05689 1.12028 -0.61353 1.49106 -2.71716 0.61521 2.71980 -1.48842 3.09922 -1.07937 0.99559 2.31682 -0.16480 -0.13957 -2.62120 2.60986 -0.53296 -2.40706 0.73331 0.02043 -3.12239 2.40837 -0.74441 -2.66408 0.46632 -0.16246 2.96795 0.00599 -3.13479 -3.13436 0.00804 0.02484 -2.09367 2.13730 -3.11752 1.04716 -1.00506 0.00064 -2.10868 2.10994 -3.14023 1.03364 -1.03093 -1.77541 1.36369 0.29341 -2.85067 2.43871 -0.70538 3.13911 -0.00032 -0.00006 -3.13948 -3.13388 -0.00156 0.00529 3.13761 -0.00708 3.13762 3.13236 -0.00613 -0.00329 3.13565 -3.13562 0.00333 -3.11788 0.00904 0.02054 -3.13573 3.12442 -0.00397 -0.01461 3.14018 -1.08007 1.01728 3.11925 0.96090 3.05824 -1.12297 3.11136 -1.07448 1.02750 1.05010 -1.04093 -3.14090 -1.04418 -3.13522 1.04800 3.07782 0.98679 -1.11318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.007351 0.002151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096289e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 10 14 10 20 21 5 6 7 8 6 9 24 10 25 26 27 28 29 30 31 11 32 12 13 33 34 35 36 37 38 15 39 40 16 17 18 41 19 42 20 43 20 44 22 23 45 46 47 48 49 50 51 1.4034 1.5095 1.2602 1.4012 1.4915 1.5386 1.5612 1.5287 1.5275 1.5687 1.4852 1.0961 1.4819 1.0937 1.1059 1.1037 1.1065 1.1025 1.1065 1.107 1.3672 1.1002 1.5184 1.52 1.1015 1.1084 1.1083 1.104 1.1086 1.1087 1.5045 1.1045 1.1048 1.4139 1.4212 1.413 1.0969 1.4046 1.0964 1.4185 1.0935 1.42 1.0942 1.5392 1.532 1.1099 1.1043 1.1036 1.1056 1.1041 1.1031 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 20 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 26 26 27 4 4 4 29 29 30 5 5 11 1 1 2 9 9 12 11 11 11 33 33 34 11 11 11 36 36 37 1 1 1 15 15 39 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 3 22 22 23 21 21 21 46 46 47 21 21 21 49 49 50 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 21 7 8 7 8 8 9 24 9 24 24 10 25 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 11 32 32 2 6 6 12 13 13 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 18 19 19 22 23 45 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51 115.4066 119.6254 119.8111 117.6671 115.602 119.6623 113.5867 123.9493 112.9269 120.092 111.5666 116.0279 122.5506 115.5618 118.3067 117.0142 113.8377 110.1257 112.8053 110.3653 107.5988 107.9602 107.8181 111.8826 109.7187 110.7206 108.5872 107.9977 107.8159 126.8007 115.9433 117.256 122.6382 110.2819 127.0768 124.7774 120.6078 114.6147 113.4571 110.5858 110.4241 107.8987 107.7082 106.4732 111.9492 111.0075 111.0793 108.0643 108.0211 106.4957 107.827 107.6964 107.3686 112.3604 113.1002 108.2387 121.0745 120.7344 118.1909 121.6043 119.4258 118.9698 121.092 119.4697 119.4362 119.3607 119.2642 121.3748 120.0507 121.5332 118.416 125.3638 114.9322 119.6992 110.1346 104.897 108.4227 113.0061 110.6308 109.5158 109.9205 111.8587 110.2396 108.1608 108.3667 108.1976 110.2476 110.6628 110.2454 108.3179 108.5844 108.723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 21 21 20 20 20 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 24 24 4 4 6 6 24 24 4 4 5 5 25 25 5 5 32 32 9 9 9 13 13 13 9 9 9 12 12 12 1 1 39 39 40 40 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 44 3 3 3 23 23 23 45 45 45 3 3 3 22 22 22 45 45 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 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 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 10 10 14 14 14 20 20 21 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 2 6 15 39 40 18 19 22 23 45 9 24 9 24 10 25 10 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 25 10 25 11 32 11 32 11 32 1 2 1 2 1 2 12 13 12 13 33 34 35 33 34 35 36 37 38 36 37 38 16 17 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 3 19 3 19 3 18 3 18 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 -0.6537 178.7435 -171.4402 67.0882 -49.2722 -2.202 178.605 -78.3964 159.7143 42.78 3.6807 152.8974 -141.5136 7.7031 -142.8968 3.9058 -1.3144 145.4883 158.5211 38.2957 -82.3788 88.9441 -31.2813 -151.9558 -54.9568 -175.1822 64.1433 -35.1172 85.4702 -155.6432 35.2898 155.8771 -85.2362 177.5944 -61.8183 57.0684 132.7554 -9.4162 -7.9944 -150.1659 149.5543 -30.5039 -137.9004 42.0414 1.1932 -178.865 137.9615 -42.6748 -152.6753 26.6884 -9.355 170.0087 0.3626 -179.5948 -179.5785 0.4641 1.4475 -119.942 122.4714 -178.5929 60.0177 -57.569 0.0531 -120.8025 120.9037 -179.9084 59.236 -59.0578 -101.6846 78.1649 16.8411 -163.3094 139.7555 -40.395 179.8495 -0.0315 -0.0036 -179.8847 -179.5535 -0.0727 0.3002 179.781 -0.4027 179.7658 179.4788 -0.3526 -0.1853 179.668 -179.6662 0.187 -178.6416 0.5158 1.1861 -179.6564 179.0137 -0.2286 -0.8441 179.9136 -61.8837 58.2873 178.7212 55.0621 175.2332 -64.3329 178.2688 -61.5601 58.8738 60.1872 -59.6232 -179.9378 -59.8083 -179.6186 60.0668 176.3698 56.5595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:12,13,22,23,7,8,16,17,18,19,9,14,11,21,15,20,5,6,10,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,19.3,21.1/rA:51OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6017511 0.0771668 0.0740619 -9.95524 -9.94868 -9.91190 -9.90908 -9.90730 -9.90655 -9.90361 -9.90236 -9.90022 -9.89611 -9.89259 -9.88369 -9.88244 -9.87954 -9.87900 -9.87834 -9.87784 -9.87677 -1.02689 -0.98462 -0.94628 -0.82299 -0.79352 -0.73330 -0.72934 -0.70367 -0.68827 -0.67164 -0.64818 -0.62767 -0.62650 -0.62201 -0.61689 -0.57757 -0.56634 -0.54786 -0.52175 -0.50682 -0.49948 -0.48945 -0.47700 -0.45153 -0.44217 -0.43169 -0.42621 -0.41351 -0.40794 -0.40322 -0.39932 -0.39636 -0.38851 -0.38730 -0.38280 -0.37703 -0.36970 -0.35839 -0.35533 -0.35380 -0.34547 -0.34496 -0.34213 -0.33956 -0.33463 -0.32682 -0.32227 -0.31793 -0.31716 -0.31269 -0.30700 -0.30592 -0.29596 -0.28706 -0.28052 -0.25707 -0.25376 -0.24762 -0.23978 -0.23353 -0.21712 -0.20094 -0.19120 -0.04270 -0.03624 -0.03191 -0.00247 0.07028 0.07584 0.07802 0.08683 0.09132 0.09625 0.10532 0.10690 0.11196 0.11468 0.11765 0.12082 0.12196 0.12382 0.13325 0.13774 0.13982 0.14044 0.14188 0.14783 0.15318 0.15944 0.16152 0.16577 0.16996 0.17351 0.17563 0.18006 0.18635 0.18731 0.19219 0.19414 0.19861 0.20191 0.20478 0.20643 0.20913 0.21361 0.21753 0.21837 0.22702 0.23353 0.23450 0.23699 0.24172 0.24558 0.25132 0.26326 0.27093 0.27459 0.27699 0.28336 0.28569 0.28779 0.29510 0.30415 0.31336 0.31823 0.32003 0.32184 0.32505 0.32782 0.33366 0.33775 0.34098 0.34496 0.35199 0.35537 0.36701 0.37539 0.38073 0.38629 0.38992 0.39642 0.40002 0.40097 0.40511 0.40752 0.41758 0.42194 0.42382 0.42982 0.43418 0.44554 0.44865 0.45412 0.46214 0.47216 0.47607 0.48511 0.49101 0.49602 0.50731 0.51665 0.52224 0.53762 0.54055 0.54716 0.55855 0.56818 0.57876 0.58366 0.60177 0.60611 0.62204 0.63730 0.65269 0.66157 0.67094 0.67596 0.68932 0.70206 0.71718 0.74895 0.77235 0.79631 0.80436 0.82997 0.84589 0.85513 0.87044 0.87799 0.88586 0.88907 0.89590 0.90999 0.91750 0.92623 0.94347 0.94878 0.97063 0.97904 0.98418 0.99066 1.01007 1.01805 1.02290 1.03658 1.04829 1.05786 1.06289 1.06907 1.07585 1.09631 1.10003 1.10506 1.11199 1.11783 1.12609 1.12738 1.14632 1.15052 1.16525 1.17374 1.18476 1.19665 1.21648 1.23065 1.24533 1.25821 1.27991 1.29931 1.31201 1.32324 1.34024 1.36552 1.37809 1.41813 1.48689 1.48969 1.70778 1.77170 1.80867 22.31957 22.37139 22.45637 22.49106 22.52351 22.55857 22.58034 22.59813 22.62198 22.63791 22.64166 22.64516 22.65997 22.66718 22.67169 22.70243 22.70647 22.71635 22.78613 22.80827 41.53965 41.56278 41.58027 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 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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 H 1S 2S 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 1 -0.5486 -3.4277 -0.2698 3.4818 -133.0489 -142.0594 -130.8800 0.7920 0.8177 3.3175 2.2805 -6.7300 4.4494 0.7920 0.8177 3.3175 46.8659 11.1150 10.1290 -40.9837 -90.0972 -7.4660 -12.9993 19.6087 8.8216 -4.4175 -16615.0213 -1700.0313 -955.7187 243.0929 -9.3932 -42.9013 22.0449 8.9674 7.6828 -3095.8791 -2944.8341 -437.4251 23.2896 -14.3433 -21.5835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:12,13,22,23,7,8,16,17,18,19,9,14,11,21,15,20,5,6,10,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,19.3,21.1/rA:51OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4897211 0.0736181 0.0701256 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= 259 259 259 259 260 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 14125 LenP2D= 42677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.29D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 265 266 266 266 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.63978403228 -1002.74689818425 -0.107114151971 -1003.04525883484 -0.298360650590 -1001.38705256073 1.658206274110 -1002.99717267700 -1.610120116272 -1003.19466725801 -0.197494581015 -1003.19577289888 -0.001105640865 -1003.19638151318 -0.000608614303 -1003.19653089342 -0.000149380233 -1003.19654047229 -0.000009578876 -1003.19664632680 -0.000105854509 -1003.19664646905 -0.000000142245 -1003.19664667053 -0.000000201480 -1003.19664681444 -0.000000143916 -1003.19664685431 -0.000000039864 -1003.19664685556 -0.000000001251 -1003.19664685572 -0.000000000164 -1003.19664685567 0.000000000049 -1003.19664686 18 9.998979134843e+02 -6.021707277510e+03 2.176278314245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290213. IVT= 268044 IEndB= 268044 NGot= 2818572288 MDV= 1976101884 LenX= 1976101884 LenY= 1976019647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15846743e-01 -1.34856656e+00 -1.06137516e-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 8 8 8 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 -0.001211580 -0.020326156 0.007561379 0.000296896 0.051361282 -0.020596680 -0.024351882 0.017813203 0.015186595 -0.008707005 -0.020185450 -0.015463835 0.035341872 0.010021311 0.008590568 -0.017292938 0.010236671 0.016078270 0.000068281 -0.013065815 0.004949187 -0.007889899 0.000014108 -0.014002419 -0.000747038 0.004136883 0.012282274 0.019883354 -0.033225085 0.015452827 0.004798973 -0.001583717 -0.001916769 -0.004469704 0.001707297 -0.002082757 -0.002139374 0.001480832 0.002073125 -0.025767371 0.020958039 -0.007360340 0.025648401 0.009398967 -0.002815945 -0.005809529 -0.005770278 -0.007975274 -0.006646402 0.002209561 0.008336770 0.005497203 -0.004368359 -0.015527979 -0.003087082 0.005809618 0.014997119 0.013016654 0.005213242 -0.002865742 -0.010525209 -0.033239508 -0.006545091 -0.004105152 0.002191525 -0.005631223 -0.001855345 0.003027957 0.008285075 -0.004147461 0.005779170 -0.006756026 -0.001299474 -0.004167039 0.005161779 -0.006220760 -0.003729236 -0.001827179 0.003164242 0.000680008 0.004524418 0.005463684 -0.004677110 -0.002722753 -0.000043443 0.006334853 -0.001008866 0.003674663 -0.004311788 -0.004311981 -0.007162582 -0.003041676 -0.002557073 -0.000620732 0.000458993 0.008803075 -0.005178205 0.001642541 -0.003303931 0.004700258 -0.007429384 -0.002091816 0.008171918 0.001986114 -0.002622245 -0.002797117 0.001527634 0.005047435 0.008854827 0.001945212 -0.000474525 0.005254099 -0.007501948 -0.000164873 0.003604976 0.002608540 -0.004942202 0.003272750 0.005221672 0.002370795 0.004260880 0.000427203 -0.004988274 0.003867770 0.003116061 0.003961628 -0.005279150 -0.003030629 -0.003345001 -0.005475227 -0.001016222 0.003539413 0.009320574 0.001407952 -0.002392592 -0.005514786 0.001796953 0.002715705 0.003067908 0.001578868 -0.006137410 -0.001038632 -0.006724230 -0.000678458 -0.006245734 0.002093375 -0.000211157 0.005015224 -0.000195810 0.004637355 -0.000616594 -0.006596208 -0.001234375 0.051361282 0.010157328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.23747624243 -1003.23750307487 -0.000026832441 -1003.23750305110 0.000000023776 -1003.23750314638 -0.000000095277 -1003.23750316886 -0.000000022488 -1003.23750317396 -0.000000005100 -1003.23750317419 -0.000000000223 -1003.23750317422 -0.000000000037 -1003.23750317420 0.000000000020 -1003.23750317 9 9.980928879468e+02 -5.914946644267e+03 2.124234948503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290213. IVT= 268044 IEndB= 268044 NGot= 2818572288 MDV= 1976101884 LenX= 1976101884 LenY= 1976019647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791059 -18.786057 -18.745188 -10.014634 -9.965199 -9.964681 -9.947940 -9.926056 -9.912063 -9.910060 -9.909226 -9.908830 -9.906497 -9.906395 -9.905404 -9.901471 -9.893981 -9.891722 -9.890461 -9.887453 -9.884894 -9.884510 -9.877262 -0.988949 -0.961380 -0.912247 -0.798371 -0.778373 -0.726947 -0.725548 -0.694669 -0.677799 -0.663071 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0.254299 0.257994 0.266842 0.271441 0.277457 0.282854 0.286930 0.292079 0.297484 0.300381 0.304964 0.311443 0.317127 0.323727 0.328354 0.332960 0.336133 0.338342 0.341317 0.344079 0.352716 0.356965 0.360206 0.366406 0.369817 0.375855 0.378986 0.381050 0.391588 0.399569 0.400854 0.404808 0.411330 0.413513 0.419403 0.427013 0.429740 0.438422 0.443371 0.447725 0.454377 0.456888 0.469223 0.471581 0.484649 0.490189 0.506878 0.511131 0.520892 0.529852 0.531988 0.543537 0.554568 0.566796 0.572622 0.590695 0.601758 0.621932 0.627545 0.641658 0.651786 0.659337 0.683012 0.698289 0.708519 0.727320 0.750617 0.769191 0.771375 0.800404 0.822271 0.836007 0.858278 0.863548 0.869550 0.874660 0.875480 0.882985 0.895196 0.924502 0.939887 0.943832 0.948772 0.957907 0.974977 0.986104 0.998469 1.005763 1.015331 1.022376 1.034928 1.043623 1.046982 1.051246 1.055686 1.061283 1.090261 1.097431 1.099211 1.106928 1.112886 1.122102 1.126633 1.144447 1.147007 1.156419 1.165777 1.174396 1.184962 1.204526 1.206967 1.228148 1.231808 1.267938 1.283565 1.296387 1.318056 1.328220 1.356499 1.384451 1.423256 1.436608 1.487961 1.681641 1.791032 1.815797 22.307108 22.357460 22.448249 22.483562 22.522666 22.534191 22.574117 22.596190 22.606999 22.619075 22.633635 22.639647 22.649395 22.657387 22.661402 22.675395 22.679866 22.710966 22.775032 22.786698 41.518424 41.577996 41.583495 29.115689 29.115963 29.117146 15.956905 15.960927 15.957118 15.957911 15.959267 15.954876 15.956076 15.954631 15.954933 15.954387 15.955147 15.957630 15.954325 15.956235 15.956044 15.955267 15.956521 15.956343 15.956193 15.956242 2.474224 2.512189 2.796431 1.455577 1.534993 1.527177 1.470115 1.634689 1.602259 1.450958 1.613801 1.379856 1.392960 1.383915 1.529101 1.598727 1.527287 1.584767 1.442047 1.490398 1.284272 1.583432 1.268991 1.282876 1.307190 1.415921 1.176885 1.164805 1.333074 1.360806 1.362014 1.499243 1.284818 0.923978 1.227634 1.162219 1.162691 1.295945 1.085548 1.158839 1.317573 1.252703 1.241718 1.004566 1.188903 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2.173120 1.824350 1.724490 2.225828 2.394032 2.493240 2.354207 1.729772 1.894458 2.244401 1.846930 2.296936 2.216811 2.044669 1.889750 2.269495 3.025791 2.391286 2.347174 1.892046 2.184092 1.959456 2.280278 2.238841 2.247788 2.332911 2.548177 2.475146 2.732681 2.860246 2.728226 2.804185 2.884855 2.794517 2.960915 2.744952 2.919893 2.854314 2.919324 2.892037 3.055316 3.105577 2.989530 3.037011 2.989974 2.975923 2.912017 2.859646 2.863426 2.775666 3.026955 2.889497 2.653991 2.773343 2.669911 2.642693 2.662418 2.679194 2.602139 2.569706 2.789302 2.667189 2.630091 2.816171 2.841577 2.696482 2.664953 2.736059 2.760684 2.709010 2.700221 2.742578 2.711703 2.668657 2.867313 2.652087 2.839983 2.896761 2.876969 2.833087 3.030855 5.021089 5.426828 5.410036 57.407736 57.417595 57.406074 57.413617 57.409747 57.414829 57.407752 57.399513 57.391472 57.378612 57.392947 57.399440 57.391968 57.390205 57.395759 57.379410 57.382835 57.397389 57.396392 57.382866 105.850250 105.841274 105.838829 9.980928879468D+02 PT22044.400S Sat Sep 2 05:40:13 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|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 1.13235 0.85925 0.95209 0.87762 1.01021 1.18993 1.24996 0.13828 0.36858 0.44090 1.13247 0.85920 0.97427 0.84049 1.27429 1.10068 1.02725 0.41574 0.23426 0.35683 1.13216 0.85955 0.93106 0.89541 1.09915 1.03384 1.35935 0.28488 0.20553 0.47074 1.17420 0.81404 0.74289 0.37783 0.89704 0.86571 0.87981 0.07083 -0.09406 -0.11338 1.17412 0.81412 0.73513 0.51942 0.85152 0.92818 0.92795 0.03918 0.14510 0.17144 1.17407 0.81408 0.73182 0.53932 0.89028 0.91529 0.92065 0.08992 0.13806 0.18558 1.17419 0.81424 0.72679 0.70761 0.92956 0.88396 0.92691 0.22146 0.15551 0.23094 1.17418 0.81424 0.72636 0.70333 0.92601 0.93411 0.88371 0.22609 0.23284 0.15045 1.17437 0.81395 0.75116 0.49967 0.90300 0.80848 0.90957 0.05717 0.22772 0.21087 1.17451 0.81382 0.80554 0.22462 0.83517 0.89985 0.75630 0.04371 0.10497 0.15778 1.17443 0.81406 0.75519 0.35786 0.90728 0.78101 0.87803 -0.02975 0.16494 -0.21370 1.17417 0.81427 0.72530 0.72235 0.93204 0.92296 0.89361 0.25160 0.21666 0.16772 1.17419 0.81428 0.72739 0.71379 0.91478 0.92331 0.90501 0.21149 0.22072 0.19324 1.17427 0.81410 0.74233 0.68017 0.82759 0.84457 0.97248 0.05082 0.10919 0.22430 1.17429 0.81393 0.75404 0.36991 0.89069 0.82279 0.91533 -0.12224 0.09575 -0.21951 1.17436 0.81398 0.75300 0.54098 0.90645 0.79988 0.92643 0.12253 0.19035 0.16917 1.17436 0.81400 0.75438 0.53163 0.90701 0.80541 0.92022 0.10453 0.23496 0.13622 1.17431 0.81402 0.75036 0.51815 0.91419 0.82489 0.91086 0.09659 0.24344 0.13860 1.17433 0.81403 0.75160 0.52854 0.90755 0.81740 0.91737 0.10598 0.19747 0.17796 1.17438 0.81396 0.77523 0.28055 0.77716 0.84328 0.94831 -0.00133 0.12257 -0.08903 1.17440 0.81410 0.74857 0.50884 0.95335 0.70335 0.91135 0.11308 0.02315 0.03683 1.17422 0.81427 0.72955 0.66894 0.90883 0.92782 0.89336 0.19054 0.20945 0.16699 1.17422 0.81427 0.72872 0.67615 0.92546 0.91846 0.88613 0.22026 0.19472 0.14934 0.51579 0.18620 0.51532 0.20952 0.51436 0.26634 0.51522 0.25488 0.51408 0.26798 0.51546 0.25542 0.51407 0.26828 0.51361 0.26515 0.52243 0.25889 0.51638 0.23150 0.51281 0.26835 0.51256 0.26371 0.51514 0.25268 0.51276 0.26825 0.51318 0.27025 0.51704 0.25951 0.51666 0.25434 0.52005 0.24044 0.51983 0.23708 0.51880 0.23967 0.51602 0.23024 0.52196 0.27180 0.51163 0.25967 0.51568 0.26242 0.51325 0.27771 0.51196 0.26301 0.51385 0.25904 0.51277 0.27955 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 O O O 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 -0.219169 -0.215480 -0.271671 0.385091 -0.306163 -0.399057 -0.771170 -0.771332 -0.355969 0.183727 0.410664 -0.820666 -0.798205 -0.439827 0.505012 -0.397116 -0.382721 -0.385401 -0.392244 0.354926 0.012983 -0.683963 -0.687713 0.298017 0.275158 0.219300 0.229900 0.217938 0.229122 0.217651 0.221238 0.218680 0.252118 0.218840 0.223733 0.232177 0.218993 0.216577 0.223450 0.229000 0.239509 0.243081 0.241527 0.253742 0.206245 0.228705 0.221902 0.209033 0.225031 0.227106 0.207688 0.00000 -9.96468 -9.94794 -9.92606 -9.91206 -9.91006 -9.90923 -9.90883 -9.90650 -9.90639 -9.90540 -9.90147 -9.89398 -9.89172 -9.89046 -9.88745 -9.88489 -9.88451 -9.87726 -0.98895 -0.96138 -0.91225 -0.79837 -0.77837 -0.72695 -0.72555 -0.69467 -0.67780 -0.66307 -0.63906 -0.62947 -0.62102 -0.61856 -0.61182 -0.57372 -0.56068 -0.53861 -0.51371 -0.50153 -0.48109 -0.47515 -0.47279 -0.43820 -0.43386 -0.42735 -0.41465 -0.41296 -0.40068 -0.39894 -0.39427 -0.38798 -0.38444 -0.37855 -0.37640 -0.37222 -0.36464 -0.35403 -0.34925 -0.34699 -0.34429 -0.34161 -0.33696 -0.33449 -0.33012 -0.32495 -0.32269 -0.31952 -0.31624 -0.31563 -0.30490 -0.30422 -0.29329 -0.28308 -0.27643 -0.27262 -0.27053 -0.24444 -0.23831 -0.22681 -0.21642 -0.19154 -0.18665 -0.04278 -0.03664 -0.03435 -0.00135 0.05748 0.06592 0.08407 0.08559 0.08860 0.09085 0.09963 0.10046 0.10527 0.10937 0.11151 0.11312 0.11773 0.12102 0.13094 0.13129 0.13279 0.14312 0.14636 0.14698 0.15030 0.15259 0.15679 0.16227 0.16522 0.16698 0.17073 0.17382 0.18044 0.18280 0.18422 0.18976 0.19370 0.19584 0.19809 0.20190 0.20500 0.21012 0.21297 0.21463 0.21943 0.23038 0.23562 0.23869 0.23940 0.24431 0.24769 0.25430 0.25799 0.26684 0.27144 0.27746 0.28285 0.28693 0.29208 0.29748 0.30038 0.30496 0.31144 0.31713 0.32373 0.32835 0.33296 0.33613 0.33834 0.34132 0.34408 0.35272 0.35697 0.36021 0.36641 0.36982 0.37585 0.37899 0.38105 0.39159 0.39957 0.40085 0.40481 0.41133 0.41351 0.41940 0.42701 0.42974 0.43842 0.44337 0.44772 0.45438 0.45689 0.46922 0.47158 0.48465 0.49019 0.50688 0.51113 0.52089 0.52985 0.53199 0.54354 0.55457 0.56680 0.57262 0.59070 0.60176 0.62193 0.62754 0.64166 0.65179 0.65934 0.68301 0.69829 0.70852 0.72732 0.75062 0.76919 0.77137 0.80040 0.82227 0.83601 0.85828 0.86355 0.86955 0.87466 0.87548 0.88298 0.89520 0.92450 0.93989 0.94383 0.94877 0.95791 0.97498 0.98610 0.99847 1.00576 1.01533 1.02238 1.03493 1.04362 1.04698 1.05125 1.05569 1.06128 1.09026 1.09743 1.09921 1.10693 1.11289 1.12210 1.12663 1.14445 1.14701 1.15642 1.16578 1.17440 1.18496 1.20453 1.20697 1.22815 1.23181 1.26794 1.28356 1.29639 1.31806 1.32822 1.35650 1.38445 1.42326 1.43661 1.48796 1.68164 1.79103 1.81580 22.30711 22.35746 22.44825 22.48356 22.52267 22.53419 22.57412 22.59619 22.60700 22.61908 22.63364 22.63965 22.64940 22.65739 22.66140 22.67539 22.67987 22.71097 22.77503 22.78670 41.51842 41.57800 41.58349 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 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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 1.13247 0.85918 0.95618 0.90527 0.98641 1.17693 1.23208 0.18148 0.39240 0.45169 1.13252 0.85918 0.97289 0.86080 1.28130 1.06012 1.03897 0.44980 0.27949 0.34228 1.13234 0.85933 0.94374 0.91647 1.01211 1.24144 1.17230 0.21180 0.41327 0.37957 1.17435 0.81410 0.73727 0.43082 0.84921 0.86522 0.85880 0.08656 -0.07073 -0.05805 1.17426 0.81407 0.73336 0.58169 0.82325 0.92370 0.89858 0.09738 0.16300 0.06131 1.17421 0.81411 0.72956 0.58555 0.83166 0.91155 0.92258 0.05239 0.18046 0.18350 1.17424 0.81429 0.72625 0.70865 0.92333 0.86417 0.92523 0.22612 0.14953 0.22473 1.17422 0.81429 0.72377 0.71788 0.92004 0.94099 0.85838 0.21403 0.24052 0.14405 1.17440 0.81402 0.75274 0.49266 0.83665 0.90602 0.86177 0.16660 0.12578 0.13015 1.17464 0.81390 0.80532 0.24867 0.81885 0.85334 0.76656 0.03337 0.09416 0.12973 1.17447 0.81406 0.75467 0.38788 0.81971 0.87031 0.85157 0.10857 -0.13281 -0.00611 1.17421 0.81430 0.72374 0.72943 0.91919 0.88075 0.92675 0.22389 0.16610 0.23593 1.17423 0.81430 0.72527 0.72755 0.91342 0.91780 0.88836 0.22033 0.23600 0.17453 1.17440 0.81408 0.74294 0.70290 0.80141 0.84715 0.94640 0.06570 0.14232 0.20055 1.17433 0.81402 0.75137 0.39417 0.88326 0.82415 0.89837 -0.11668 0.10923 -0.21457 1.17441 0.81400 0.75213 0.56732 0.89135 0.78810 0.92501 0.08868 0.21336 0.20692 1.17441 0.81403 0.75435 0.55036 0.90374 0.79485 0.90711 0.15904 0.23633 0.05276 1.17431 0.81413 0.74579 0.51681 0.91531 0.83229 0.89243 0.14700 0.26203 0.06435 1.17434 0.81409 0.74867 0.55120 0.88745 0.81101 0.93079 0.07012 0.21394 0.18864 1.17448 0.81403 0.77780 0.30517 0.80288 0.82712 0.89644 -0.05773 0.11389 -0.03065 1.17450 0.81409 0.74937 0.53440 0.76638 0.86951 0.88887 0.03288 0.07966 0.06593 1.17423 0.81434 0.72629 0.68529 0.90353 0.89865 0.91463 0.19110 0.17244 0.20989 1.17423 0.81430 0.72603 0.69595 0.90892 0.92159 0.88558 0.18988 0.21853 0.15692 0.51416 0.22840 0.51153 0.22295 0.50962 0.26896 0.51331 0.27372 0.50837 0.27170 0.50659 0.23030 0.50923 0.27956 0.50930 0.28369 0.51680 0.28817 0.51365 0.24974 0.50720 0.27348 0.50719 0.27244 0.51187 0.26058 0.50750 0.27484 0.50754 0.27607 0.51365 0.26188 0.51048 0.25681 0.51609 0.25410 0.51538 0.24772 0.51651 0.24568 0.51196 0.23834 0.51808 0.28560 0.50787 0.26302 0.51080 0.24520 0.50818 0.27952 0.50813 0.26599 0.50912 0.25552 0.50840 0.28770 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 O O O 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 -0.274100 -0.277351 -0.282376 0.312448 -0.270601 -0.385562 -0.736542 -0.748186 -0.260787 0.261455 0.357689 -0.794275 -0.791799 -0.437847 0.482358 -0.421292 -0.346989 -0.364444 -0.390264 0.376562 0.024415 -0.690381 -0.691936 0.257439 0.265516 0.221419 0.212972 0.219927 0.263112 0.211211 0.207012 0.195023 0.236605 0.219325 0.220372 0.227553 0.217660 0.216398 0.224472 0.232707 0.229807 0.236897 0.237816 0.249693 0.196317 0.229113 0.244002 0.212299 0.225874 0.235361 0.203902 0.00000 -7.07597572e-01 -7.56134884e-01 1.22813886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7985 -1.9219 0.3122 2.6506 -107.5699 -137.6989 -137.8497 3.4539 9.1128 5.8293 20.1363 -9.9928 -10.1435 3.4539 9.1128 5.8293 -177.0242 112.5625 47.8144 -13.4030 -16.1678 25.7852 -11.9997 31.9465 24.5497 10.8437 -15870.4120 -1212.7602 -2148.5391 478.2929 726.4920 19.6507 -58.7347 648.6468 -15.6786 -3085.1749 -3282.1793 -556.9867 24.5529 204.1977 -19.7101 0 -1003.2375032 2.669E-9 1.318E-5 14.9708246,-7.4293808,-7.5414438,2.5678756,6.7751294,4.3339454 C01 [X(C20H28O3)] -0.7075976 -0.7561349 0.1228139 @ 0.000034538 0.000004891 0.000019524 -0.000003105 0.000001355 -0.000003188 0.000006743 -0.000000884 0.000007080 0.000002528 0.000012103 -0.000058097 -0.000026881 -0.000042538 -0.000016805 0.000004530 0.000052709 0.000053070 -0.000025722 -0.000008262 0.000016457 -0.000005518 -0.000016253 -0.000002917 0.000005925 -0.000012658 0.000011303 -0.000026716 -0.000029399 -0.000004980 0.000010484 0.000017949 -0.000000475 -0.000038631 0.000013145 0.000010986 -0.000003639 -0.000010314 0.000009243 -0.000011110 -0.000002381 -0.000040026 0.000028404 0.000009161 0.000019833 -0.000006862 -0.000001074 -0.000008055 -0.000009283 0.000003509 -0.000007843 -0.000010953 0.000001345 -0.000005123 0.000008987 0.000007603 -0.000005944 0.000000475 -0.000000197 0.000008730 -0.000005043 0.000007002 -0.000005142 -0.000016714 0.000013101 -0.000015576 -0.000003051 0.000000910 -0.000002299 -0.000002736 -0.000005943 0.000002252 0.000012721 -0.000014532 -0.000006902 0.000015224 -0.000005797 0.000003447 -0.000004390 -0.000000127 0.000003441 0.000010299 -0.000003328 0.000010917 0.000001379 -0.000006189 -0.000000474 0.000003615 -0.000004032 0.000003992 0.000006046 -0.000007883 0.000007209 -0.000003196 0.000005130 0.000000117 0.000011018 -0.000006463 -0.000000510 0.000014993 -0.000003033 -0.000003931 0.000008923 0.000000097 -0.000008582 -0.000005904 0.000007573 0.000000208 0.000003440 0.000007122 -0.000002876 0.000002462 0.000001616 0.000000097 0.000002635 -0.000001875 0.000002703 -0.000005078 -0.000001184 0.000008280 0.000002081 -0.000005090 -0.000001195 0.000001945 -0.000001119 -0.000004605 0.000004705 -0.000000085 -0.000006352 -0.000004675 0.000002826 -0.000001917 0.000005429 0.000002398 -0.000000721 0.000007456 0.000001172 -0.000002070 -0.000001041 -0.000000705 0.000003724 0.000005404 -0.000002983 0.000007928 0.000000795 0.000011727 -0.000002983 -0.000000808 0.000006077 0.000001923 -0.000002125 0.000003806 0.000007127 288.2121999999998 AuxInfo=1/0/N:12,13,22,23,7,8,16,17,18,19,9,14,11,21,15,20,5,6,10,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,19.3,21.1/rA:51OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000158136 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:12,13,22,23,7,8,16,17,18,19,9,14,11,21,15,20,5,6,10,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,19.3,21.1/rA:51OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9761.inp" -scrdir="/scratch/" chk=000158136-Freq.chk nprocshared=8 mem=21GB #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 000158136 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000271 0.000055 0.067371 0.024207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.543276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1789.3812941857 286 664 286 86 86 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 51 51 51 1.00e+00 60 F C20H28O3 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 0 288.2121999999998 AuxInfo=1/0/N:12,13,22,23,7,8,16,17,18,19,9,14,11,21,15,20,5,6,10,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,19.3,21.1/rA:51OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4897211 0.0736181 0.0701256 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= 18915 NPrTT= 94962 LenC2= 14125 LenP2D= 42677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.29D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 266 266 266 266 266 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.72626910844 -1002.79439747333 -0.068128364895 -1003.05399461128 -0.259597137953 -1001.70601186472 1.347982746566 -1003.09730859668 -1.391296731961 -1003.23175998982 -0.134451393140 -1003.23601822169 -0.004258231876 -1003.23693881709 -0.000920595399 -1003.23719722092 -0.000258403828 -1003.23722309734 -0.000025876422 -1003.23742177507 -0.000198677728 -1003.23742058454 0.000001190526 -1003.23742236505 -0.000001780507 -1003.23742232784 0.000000037215 -1003.23742242920 -0.000000101362 -1003.23742243218 -0.000000002979 -1003.23742243231 -0.000000000130 -1003.23742243232 -0.000000000016 -1003.23742243 18 9.980931480777e+02 -5.914947038786e+03 2.124235174090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290693. IVT= 268524 IEndB= 268524 NGot= 2818572288 MDV= 1976101404 LenX= 1976101404 LenY= 1976019167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037213. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.54D+02 9.10D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.05D+02 2.78D+00. 153 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 2.84D-01 4.26D-02. 153 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 8.71D-05 6.35D-04. 79 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 9.40D-09 8.69D-06. 5 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 6.42D-13 5.16D-08. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 4.05D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 698 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.101 10.532 226.382 -23.004 -9.017 180.750 475.716 11.317 408.694 -65.895 -25.025 314.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3627.500S Sat Sep 2 05:48:02 2017 -18.79106 -18.78605 -18.74518 -10.01463 -9.96520 -9.96468 -9.94794 -9.92606 -9.91206 -9.91006 -9.90923 -9.90884 -9.90649 -9.90640 -9.90539 -9.90147 -9.89397 -9.89173 -9.89045 -9.88745 -9.88488 -9.88451 -9.87727 -0.98895 -0.96138 -0.91225 -0.79837 -0.77838 -0.72694 -0.72554 -0.69467 -0.67780 -0.66307 -0.63906 -0.62947 -0.62102 -0.61856 -0.61182 -0.57372 -0.56068 -0.53861 -0.51371 -0.50152 -0.48109 -0.47515 -0.47279 -0.43820 -0.43386 -0.42735 -0.41465 -0.41296 -0.40068 -0.39893 -0.39427 -0.38798 -0.38444 -0.37855 -0.37640 -0.37221 -0.36464 -0.35402 -0.34925 -0.34699 -0.34429 -0.34161 -0.33696 -0.33449 -0.33011 -0.32495 -0.32269 -0.31952 -0.31624 -0.31563 -0.30490 -0.30422 -0.29329 -0.28308 -0.27643 -0.27262 -0.27053 -0.24445 -0.23831 -0.22681 -0.21642 -0.19154 -0.18665 -0.04278 -0.03664 -0.03435 -0.00135 0.05749 0.06592 0.08408 0.08559 0.08861 0.09085 0.09965 0.10047 0.10528 0.10937 0.11151 0.11314 0.11774 0.12103 0.13095 0.13130 0.13281 0.14313 0.14637 0.14698 0.15032 0.15259 0.15679 0.16227 0.16524 0.16698 0.17074 0.17383 0.18048 0.18280 0.18422 0.18975 0.19370 0.19585 0.19807 0.20191 0.20499 0.21014 0.21298 0.21464 0.21944 0.23039 0.23564 0.23871 0.23941 0.24432 0.24770 0.25431 0.25801 0.26684 0.27145 0.27746 0.28287 0.28693 0.29209 0.29750 0.30039 0.30497 0.31144 0.31714 0.32375 0.32837 0.33297 0.33615 0.33835 0.34133 0.34409 0.35272 0.35697 0.36020 0.36640 0.36982 0.37585 0.37899 0.38105 0.39158 0.39955 0.40086 0.40481 0.41131 0.41351 0.41941 0.42702 0.42972 0.43841 0.44337 0.44774 0.45438 0.45687 0.46921 0.47158 0.48463 0.49021 0.50690 0.51115 0.52091 0.52985 0.53198 0.54354 0.55457 0.56679 0.57262 0.59069 0.60179 0.62192 0.62754 0.64165 0.65177 0.65934 0.68300 0.69829 0.70851 0.72733 0.75064 0.76918 0.77138 0.80039 0.82228 0.83601 0.85831 0.86356 0.86955 0.87466 0.87548 0.88299 0.89520 0.92451 0.93990 0.94384 0.94878 0.95790 0.97499 0.98611 0.99846 1.00575 1.01533 1.02238 1.03493 1.04363 1.04696 1.05123 1.05569 1.06128 1.09027 1.09744 1.09921 1.10693 1.11289 1.12212 1.12663 1.14445 1.14701 1.15642 1.16579 1.17441 1.18497 1.20454 1.20698 1.22816 1.23182 1.26794 1.28358 1.29640 1.31806 1.32823 1.35651 1.38444 1.42324 1.43667 1.48796 1.68165 1.79101 1.81579 22.30711 22.35746 22.44825 22.48356 22.52266 22.53419 22.57412 22.59619 22.60701 22.61908 22.63362 22.63965 22.64940 22.65739 22.66140 22.67540 22.67987 22.71096 22.77504 22.78670 41.51842 41.57800 41.58349 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 O O O 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 -0.274103 -0.277405 -0.282431 0.312291 -0.270455 -0.385544 -0.736511 -0.748155 -0.260695 0.261512 0.357645 -0.794212 -0.791673 -0.437852 0.482254 -0.421239 -0.346940 -0.364410 -0.390271 0.376658 0.024422 -0.690257 -0.691940 0.257386 0.265503 0.221430 0.212951 0.219922 0.263128 0.211235 0.207029 0.194987 0.236592 0.219290 0.220340 0.227503 0.217623 0.216344 0.224473 0.232691 0.229797 0.236878 0.237758 0.249701 0.196299 0.229071 0.243966 0.212258 0.225876 0.235372 0.203911 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 O O O C C C C C C C C C C C C C C C C C C C C -0.274103 -0.277405 -0.282431 0.312291 -0.013069 -0.120041 -0.082208 -0.066762 -0.065708 0.261512 0.357645 -0.117990 -0.130203 0.019312 0.482254 -0.191443 -0.110062 -0.126652 -0.140571 0.376658 0.220721 -0.004963 -0.026782 0.00000 -7.15978867e-01 1.12641733e-03 7.58389963e-01 3.32101358e+02 1.05317412e+01 2.26382449e+02 -2.30037017e+01 -9.01730895e+00 1.80749603e+02 -12.1370 -5.9700 -0.0007 0.0003 0.0009 3.5326 5.7517 15.8919 19.5583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.7784 15.1255 19.3486 28.2521 41.6153 56.4285 76.5097 83.2773 90.1747 102.4103 125.1965 128.3047 137.2639 159.1986 169.2825 174.6902 189.5950 192.1411 209.2433 237.6168 239.3310 256.8416 274.5086 281.8943 291.8872 307.9875 335.0978 353.3075 369.3878 373.4613 413.1320 415.4200 420.2554 435.4092 456.6289 465.4360 500.6916 510.9565 533.3153 560.9671 626.4512 631.4961 687.5047 719.1873 728.5712 746.1550 801.0382 813.4160 818.0199 827.4962 832.9045 852.5914 861.6105 868.6232 890.0061 921.4998 928.2830 937.9298 943.2515 945.3377 949.9418 957.2687 963.4228 966.3236 978.9035 992.0613 1004.0425 1012.4855 1037.0682 1053.6681 1075.0991 1081.4855 1103.9448 1114.1196 1121.9494 1126.8463 1150.7398 1165.1538 1175.8061 1186.6071 1190.6477 1196.5394 1220.6126 1235.1450 1242.6878 1286.4693 1305.1425 1318.9963 1323.5666 1342.1021 1343.3719 1369.6317 1381.1205 1383.5723 1386.6496 1389.8681 1397.0270 1399.3573 1401.3595 1419.3612 1420.9994 1454.1202 1455.1375 1463.7774 1466.0712 1468.8137 1469.2054 1470.3347 1470.8884 1470.9520 1475.4761 1484.9629 1488.8736 1491.4522 1503.1228 1582.2478 1610.3971 1625.0549 1685.6163 2955.4734 2964.8297 2973.0126 2976.4209 2977.6180 2989.3558 2994.4113 3010.9544 3025.9835 3031.6047 3056.2754 3064.9235 3073.5618 3076.0897 3081.1921 3085.0973 3089.9652 3094.3507 3095.8591 3096.3455 3097.1720 3103.1834 3120.5925 3124.9968 3132.0515 3150.1227 3164.3307 3167.7195 4.1572 3.6654 3.1793 3.6993 3.7998 4.1968 3.8630 2.9945 2.1211 1.4342 3.5134 3.9845 2.6947 1.9809 1.5265 1.8549 1.6935 1.0391 2.3908 1.2328 1.3922 3.4037 3.9556 2.8762 3.1235 2.5360 2.9082 3.2731 3.0060 2.6698 2.9568 2.5052 2.8268 3.3079 2.7117 2.9392 2.8205 3.2389 2.9663 4.3014 4.2331 6.3432 5.7739 3.8356 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