Gaussian 09 GINC-KIMIK2062 CBGUSER 000144832 EM64L-G09RevD.01 21-Jul-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 328.2775999999998 0 1 AuxInfo=1/0/N:21,22,16,18,17,19,27,25,26,23,24,12,14,13,15,10,11,5,7,6,8,20,3,4,2,9,1/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13,14,15)(16,17)(18,19,20,21)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:55OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s1s2;;;s5s10;s6s11;s7s10;s8s11;s5;s6;s7;s8;s9;s10;s11;s20;s20;s23;s24;s25s26;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19563.inp" -scrdir="/scratch/" chk=000144832.chk nprocshared=4 mem=3GB #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 000144832 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 9 52 3 4 9 5 7 6 8 12 16 13 17 14 18 15 19 20 12 14 21 13 15 22 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 23 24 44 45 46 47 48 49 25 50 26 51 27 53 27 54 55 1.3952 0.9729 1.4846 1.4843 1.3674 1.3827 1.3827 1.3828 1.3828 1.3948 1.4955 1.3948 1.4955 1.3949 1.4955 1.3948 1.4957 1.4543 1.3949 1.3949 1.4913 1.3949 1.3948 1.4914 1.0877 1.0876 1.0876 1.0876 1.1072 1.082 1.0838 1.0841 1.0771 1.1072 1.082 1.0836 1.1072 1.0768 1.1071 1.0841 1.3948 1.3948 1.0945 1.0953 1.0954 1.0953 1.0945 1.0954 1.3949 1.0853 1.3949 1.0856 1.3949 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 9 3 3 4 2 2 5 2 2 6 3 3 12 4 4 13 3 3 14 4 4 15 1 1 2 12 12 14 13 13 15 5 5 10 6 6 11 7 7 10 8 8 11 5 5 5 32 32 33 6 6 6 35 35 36 7 7 7 38 38 39 8 8 8 41 41 42 9 9 23 10 10 10 44 44 45 11 11 11 47 47 48 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 52 4 9 9 5 7 7 6 8 8 12 16 16 13 17 17 14 18 18 15 19 19 2 20 20 14 21 21 15 22 22 10 28 28 11 29 29 10 30 30 11 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 25 50 50 26 51 51 27 53 53 27 54 54 26 55 55 108.2459 120.8194 119.1029 120.0761 119.1187 119.1089 121.7724 119.1297 119.1208 121.7495 119.12 122.5029 118.3771 119.1311 122.4943 118.3746 119.1117 122.5072 118.3811 119.1235 122.4947 118.3818 120.0148 114.9891 124.9936 120.0035 120.0044 119.992 120.0057 119.9929 120.0014 119.9939 120.3163 119.6896 119.9893 120.2706 119.7399 119.9985 120.3128 119.6885 120.0009 120.2653 119.7336 104.3178 111.7025 113.6722 97.818 95.571 127.3631 111.4036 115.2613 104.032 125.9566 98.1124 95.6897 111.6819 113.7522 104.2998 127.3327 97.7988 95.5524 115.2787 104.0219 111.3901 95.6921 125.9548 98.1149 120.0531 119.9452 120.0016 110.0617 111.1699 111.1656 108.6967 108.6857 106.9587 111.1768 110.0578 111.1589 108.689 106.9596 108.6964 119.9987 121.4489 118.5228 119.9956 121.4199 118.5513 120.0072 120.0052 119.9859 120.0125 120.0028 119.9829 119.9844 120.0023 120.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 52 52 4 4 9 9 3 3 9 9 3 3 4 4 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 16 16 3 3 3 12 12 12 4 4 17 17 4 4 4 13 13 13 3 3 18 18 3 3 3 14 14 14 4 4 19 19 4 4 4 15 15 15 1 1 2 2 14 14 21 21 12 12 21 21 12 12 12 14 14 14 15 15 22 22 13 13 22 22 13 13 13 15 15 15 9 9 24 24 9 9 23 23 20 20 50 50 20 20 51 51 23 23 53 53 24 24 54 54 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 20 20 20 20 12 12 12 12 14 14 14 14 21 21 21 21 21 21 13 13 13 13 15 15 15 15 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 2 20 5 7 5 7 6 8 6 8 1 20 1 20 12 16 12 16 14 18 14 18 13 17 13 17 15 19 15 19 10 28 10 28 32 33 34 32 33 34 11 29 11 29 35 36 37 35 36 37 10 30 10 30 38 39 40 38 39 40 11 31 11 31 41 42 43 41 42 43 23 24 23 24 5 28 5 28 7 30 7 30 44 45 46 44 45 46 6 29 6 29 8 31 8 31 47 48 49 47 48 49 25 50 25 50 26 51 26 51 27 53 27 53 27 54 27 54 26 55 26 55 25 55 25 55 -179.7196 -0.2636 90.0 -90.0168 -90.456 89.5271 89.9953 -90.0181 -89.5442 90.4424 -1.9189 178.683 177.6285 -1.7696 179.9813 -0.0092 -0.0014 -179.9919 -179.9763 0.0479 0.0063 -179.9695 179.9807 0.0018 -0.0055 -179.9845 -179.9808 0.0512 0.0055 -179.9625 -0.0018 179.84 179.989 -0.1691 148.1647 -107.1993 45.3802 -31.8259 72.8102 -134.6104 0.0035 179.8708 179.9833 -0.1494 -109.6803 42.2424 145.5941 70.3407 -137.7367 -34.385 -0.0081 -179.8304 179.9688 0.1465 107.1905 -45.4285 -148.2114 -72.7855 134.5955 31.8126 -0.0034 -179.8577 179.966 0.1117 -42.2633 -145.6187 109.6624 137.7685 34.4131 -70.3059 -89.4235 90.4824 90.0015 -90.0927 0.0001 -179.8428 179.9764 0.1335 0.0049 179.8284 -179.9714 -0.148 90.12 -149.3899 -30.3536 -89.9037 30.5865 149.6228 -0.0015 -179.8696 179.9813 0.1133 0.0015 179.8565 -179.9814 -0.1263 -30.3792 90.1032 -149.4168 149.6037 -89.914 30.566 179.9018 1.9107 -0.004 -177.9951 -179.9017 -2.0313 0.0041 177.8746 0.0007 -179.5338 178.0502 -1.4843 -0.001 179.5027 -177.9321 1.5715 0.0024 -179.7891 179.537 -0.2546 -0.0023 179.7893 -179.5061 0.2855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 330 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 21170 LenP2D= 65577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.22D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00085 0.00137 0.00206 0.00452 0.00579 0.00827 0.01280 0.01587 0.01625 0.01638 0.01661 0.01696 0.01791 0.01821 0.01916 0.02004 0.02055 0.02090 0.02142 0.02145 0.02148 0.02156 0.02156 0.02157 0.02158 0.02160 0.02163 0.02175 0.02182 0.02213 0.02282 0.02433 0.02559 0.02736 0.02995 0.03521 0.03924 0.05394 0.06887 0.06971 0.07039 0.07151 0.07164 0.07202 0.07233 0.07241 0.07283 0.07327 0.07340 0.08612 0.09517 0.15215 0.15424 0.15585 0.15747 0.15781 0.15861 0.15898 0.15924 0.15959 0.15984 0.15988 0.15991 0.15998 0.16000 0.16001 0.16002 0.16005 0.16018 0.16024 0.16035 0.16036 0.16058 0.16088 0.16145 0.16227 0.16278 0.16381 0.16524 0.21485 0.21973 0.22248 0.23231 0.23340 0.23495 0.23541 0.23589 0.24211 0.24363 0.24854 0.24966 0.25094 0.25170 0.25365 0.25752 0.26464 0.28750 0.29408 0.31989 0.32820 0.32874 0.32906 0.32928 0.33061 0.33115 0.33259 0.33291 0.33407 0.34029 0.34150 0.34199 0.34222 0.34286 0.34316 0.34821 0.35039 0.35087 0.35093 0.35138 0.35180 0.35266 0.35272 0.35291 0.35343 0.35424 0.35460 0.35529 0.35654 0.35710 0.35855 0.36356 0.36549 0.37220 0.38088 0.40376 0.41777 0.41996 0.42590 0.42790 0.43394 0.44465 0.45307 0.45678 0.46194 0.46417 0.46450 0.46508 0.46570 0.46614 0.46787 0.47807 0.48072 0.49664 0.51952 0.52901 0.55109 0.59966 0.99468 RFO step: Lambda=-2.11152431D-08. 1 2 0.00061928 0.00000020 0.00000018 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.68463 1.87383 2.84667 2.84757 2.60846 2.71424 2.71229 2.71843 2.71050 2.67176 2.87334 2.66984 2.87291 2.67830 2.86999 2.68085 2.87393 2.81027 2.67409 2.66691 2.87037 2.67702 2.66571 2.87023 2.07494 2.07503 2.07484 2.07473 2.08594 2.08749 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2.09213 2.13555 2.05512 2.09184 2.13045 2.06049 2.08905 2.15209 2.04202 2.08661 2.15530 2.04116 2.05268 1.99416 2.23623 2.04916 2.11323 2.12073 2.05018 2.11201 2.12098 2.13388 2.06941 2.07987 2.13248 2.07107 2.07962 2.13618 2.06803 2.07897 2.13731 2.06714 2.07869 1.92803 1.95666 1.94565 1.88384 1.88188 1.86450 1.95268 1.94981 1.93078 1.85787 1.88573 1.88353 1.93401 1.96494 1.92192 1.89276 1.88289 1.86419 1.96268 1.93996 1.92632 1.86369 1.89448 1.87326 2.12306 2.09056 2.06777 1.94079 1.94534 1.94526 1.87676 1.86805 1.88412 1.94298 1.94380 1.94520 1.86682 1.88037 1.88115 2.10515 2.08217 2.09586 2.10792 2.08818 2.08605 2.10250 2.08696 2.09368 2.09720 2.08996 2.09597 2.08580 2.09845 2.09893 -2.77177 0.38467 0.91234 -2.18179 -2.20517 0.98389 0.97355 -2.13992 -2.19211 0.97761 0.23271 -2.92609 -2.88456 0.23983 -3.08381 0.08821 0.01139 -3.09978 3.07718 -0.05655 -0.01812 3.13133 -3.12408 0.04888 -0.00981 -3.12003 3.12295 -0.00250 0.00903 -3.11642 -0.00035 -3.13334 3.11220 -0.02078 2.96771 -1.21366 0.87568 -0.14407 1.95774 -2.23610 0.00480 -3.13040 3.11627 -0.01893 -1.21030 0.87072 2.96945 1.96212 -2.24004 -0.14131 0.01435 -3.12564 -3.13462 0.00858 2.66506 0.54190 -1.53632 -0.46887 -2.59203 1.61293 -0.00324 -3.13585 3.12325 -0.00937 0.42953 -1.65894 2.54783 -2.69631 1.49841 -0.57801 -2.48376 0.59249 0.67456 -2.53237 -0.00394 3.12899 -3.13378 -0.00085 -0.00314 3.13684 3.12665 -0.01656 1.22477 -2.96447 -0.85809 -1.90459 0.18936 2.29574 0.00114 3.13631 3.13568 -0.01233 -0.00193 3.13062 -3.13643 -0.00388 -1.07244 1.00936 3.11083 2.06181 -2.13958 -0.03811 3.08551 -0.05247 0.00843 -3.12955 -3.08251 0.10830 -0.00420 -3.09657 -0.00883 -3.14025 3.12913 -0.00229 0.00031 -3.13034 3.09274 -0.03791 0.00477 -3.13704 3.13615 -0.00566 -0.00052 3.14129 3.13008 -0.01129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.003559 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.736762e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 9 52 3 4 9 5 7 6 8 12 16 13 17 14 18 15 19 20 12 14 21 13 15 22 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 23 24 44 45 46 47 48 49 25 50 26 51 27 53 27 54 55 1.4206 0.9916 1.5064 1.5069 1.3803 1.4363 1.4353 1.4385 1.4343 1.4138 1.5205 1.4128 1.5203 1.4173 1.5187 1.4186 1.5208 1.4871 1.4151 1.4113 1.5189 1.4166 1.4106 1.5189 1.098 1.0981 1.098 1.0979 1.1038 1.1047 1.1043 1.1046 1.1054 1.1038 1.1044 1.1036 1.1064 1.1019 1.1068 1.1049 1.4227 1.4259 1.1073 1.1039 1.1059 1.1067 1.1065 1.1038 1.4093 1.0939 1.412 1.0968 1.416 1.0956 1.4137 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 9 3 3 4 2 2 5 2 2 6 3 3 12 4 4 13 3 3 14 4 4 15 1 1 2 12 12 14 13 13 15 5 5 10 6 6 11 7 7 10 8 8 11 5 5 5 32 32 33 6 6 6 35 35 36 7 7 7 38 38 39 8 8 8 41 41 42 9 9 23 10 10 10 44 44 45 11 11 11 47 47 48 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 52 4 9 9 5 7 7 6 8 8 12 16 16 13 17 17 14 18 18 15 19 19 2 20 20 14 21 21 15 22 22 10 28 28 11 29 29 10 30 30 11 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 25 50 50 26 51 51 27 53 53 27 54 54 26 55 55 109.6242 119.3092 120.3707 120.3055 120.8882 120.6936 118.3644 120.136 121.3642 118.4809 119.8697 122.3558 117.7525 119.8535 122.0629 118.0601 119.6943 123.3057 116.9986 119.5554 123.4905 116.9481 117.6113 114.2606 128.1217 117.4087 121.0769 121.5109 117.4664 121.0119 121.5205 122.2622 118.57 119.166 122.1819 118.6648 119.1523 122.3935 118.4883 119.1181 122.4595 118.4349 119.1037 110.4681 112.1095 111.4754 107.9364 107.824 106.8273 111.8795 111.7152 110.6255 106.4481 108.0441 107.9196 110.8119 112.5821 110.1167 108.4483 107.8814 106.8107 112.4508 111.1532 110.3695 106.7806 108.5476 107.3304 121.6441 119.7803 118.4726 111.1999 111.462 111.4518 107.5325 107.0323 107.9504 111.3341 111.3598 111.4538 106.9701 107.7327 107.7771 120.6172 119.2997 120.0828 120.776 119.6457 119.5187 120.4649 119.5726 119.96 120.161 119.7448 120.0912 119.5065 120.2328 120.2607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 52 52 4 4 9 9 3 3 9 9 3 3 4 4 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 16 16 3 3 3 12 12 12 4 4 17 17 4 4 4 13 13 13 3 3 18 18 3 3 3 14 14 14 4 4 19 19 4 4 4 15 15 15 1 1 2 2 14 14 21 21 12 12 21 21 12 12 12 14 14 14 15 15 22 22 13 13 22 22 13 13 13 15 15 15 9 9 24 24 9 9 23 23 20 20 50 50 20 20 51 51 23 23 53 53 24 24 54 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 20 20 20 20 12 12 12 12 14 14 14 14 21 21 21 21 21 21 13 13 13 13 15 15 15 15 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 2 20 5 7 5 7 6 8 6 8 1 20 1 20 12 16 12 16 14 18 14 18 13 17 13 17 15 19 15 19 10 28 10 28 32 33 34 32 33 34 11 29 11 29 35 36 37 35 36 37 10 30 10 30 38 39 40 38 39 40 11 31 11 31 41 42 43 41 42 43 23 24 23 24 5 28 5 28 7 30 7 30 44 45 46 44 45 46 6 29 6 29 8 31 8 31 47 48 49 47 48 49 25 50 25 50 26 51 26 51 27 53 27 53 27 54 27 54 26 55 26 55 25 55 25 -158.8354 22.0106 52.2882 -124.9996 -126.324 56.3882 55.7836 -122.6098 -125.6033 56.0033 13.3166 -167.6638 -165.2816 13.7379 -176.6984 5.0479 0.6512 -177.6025 176.3163 -3.2366 -1.0386 179.4085 -179.0179 2.7834 -0.5786 -178.7773 178.9496 -0.131 0.5304 -178.5503 -0.0173 -179.5184 178.3158 -1.1853 170.076 -69.4971 50.2123 -8.2128 112.214 -128.0765 0.2812 -179.3553 178.5513 -1.0851 -69.3321 49.901 170.1504 112.4383 -128.3286 -8.0793 0.8239 -179.0881 -179.5955 0.4925 152.6571 31.007 -88.065 -26.907 -148.5571 92.3709 -0.1843 -179.6711 178.9555 -0.5312 24.6144 -95.0446 145.984 -154.4885 85.8525 -33.1189 -142.2987 33.9558 38.6542 -145.0912 -0.2276 179.2707 -179.5597 -0.0615 -0.1803 179.7311 179.1487 -0.9399 70.174 -169.8473 -49.1645 -109.1306 10.8481 131.531 0.0734 179.7082 179.6765 -0.6888 -0.1225 179.3609 -179.7234 -0.24 -61.3916 57.8966 178.2895 118.1952 -122.5166 -2.1237 176.7864 -3.0042 0.4844 -179.3061 -176.6137 6.208 -0.2409 -177.4192 -0.5069 -179.9235 179.282 -0.1346 0.0169 -179.3562 177.1987 -2.1744 0.2733 -179.7383 179.6877 -0.3239 -0.0294 179.9823 179.3415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2775999999998 AuxInfo=1/0/N:21,22,16,18,17,19,27,25,26,23,24,12,14,13,15,10,11,5,7,6,8,20,3,4,2,9,1/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13,14,15)(16,17)(18,19,20,21)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:55OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s1s2;;;s5s10;s6s11;s7s10;s8s11;s5;s6;s7;s8;s9;s10;s11;s20;s20;s23;s24;s25s26;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2742671 0.1540311 0.1329403 -9.90955 -9.90907 -9.90893 -9.88949 -9.88856 -9.88839 -9.88458 -9.88370 -9.88354 -9.88305 -9.88157 -9.87662 -9.87391 -9.87361 -9.87349 -9.87018 -9.86895 -9.86884 -9.86412 -9.86379 -9.86089 -9.86048 -0.96915 -0.79754 -0.78709 -0.77464 -0.72951 -0.70917 -0.70350 -0.69667 -0.69572 -0.68879 -0.66686 -0.63762 -0.61607 -0.61060 -0.60593 -0.60354 -0.58973 -0.55922 -0.55792 -0.52578 -0.51776 -0.50149 -0.49989 -0.48515 -0.48331 -0.44464 -0.43614 -0.43038 -0.42361 -0.41743 -0.41036 -0.40740 -0.40092 -0.39810 -0.38436 -0.38017 -0.37185 -0.36643 -0.36366 -0.36177 -0.35618 -0.35320 -0.35301 -0.34309 -0.34022 -0.33809 -0.33576 -0.33544 -0.32821 -0.32224 -0.32207 -0.30710 -0.30396 -0.30287 -0.29581 -0.29006 -0.28424 -0.27646 -0.27415 -0.26765 -0.24589 -0.23737 -0.23660 -0.23000 -0.19886 -0.19856 -0.18487 -0.18389 -0.17450 -0.04740 -0.04387 -0.02120 -0.01248 -0.00664 0.00340 0.00582 0.04366 0.06135 0.06613 0.08777 0.09364 0.10026 0.10434 0.10960 0.11323 0.11539 0.12351 0.12768 0.12873 0.13169 0.13449 0.14301 0.14699 0.15318 0.15712 0.16173 0.16632 0.16900 0.16969 0.17553 0.17620 0.17870 0.18027 0.18357 0.18519 0.19144 0.19776 0.19847 0.20475 0.21909 0.21949 0.22725 0.22740 0.22964 0.23822 0.24287 0.24547 0.24738 0.25927 0.25960 0.26210 0.26863 0.26947 0.27534 0.28222 0.28456 0.28876 0.29209 0.29317 0.30094 0.30211 0.30880 0.32323 0.32496 0.33023 0.33147 0.34101 0.34662 0.35116 0.35238 0.35786 0.35876 0.36573 0.36970 0.37049 0.37184 0.38326 0.38336 0.38770 0.39523 0.40542 0.40865 0.41039 0.41276 0.41580 0.41896 0.42477 0.42948 0.43299 0.43839 0.44190 0.44809 0.45515 0.45654 0.45940 0.46377 0.47542 0.47636 0.48208 0.48917 0.49273 0.49863 0.50319 0.50354 0.50554 0.51301 0.52471 0.52596 0.52720 0.53617 0.54421 0.54738 0.55308 0.56222 0.57778 0.58655 0.60697 0.61406 0.61481 0.62874 0.63305 0.63701 0.63845 0.65341 0.65651 0.66771 0.67948 0.68809 0.69068 0.70456 0.71082 0.71711 0.71987 0.72253 0.73495 0.74344 0.77983 0.79161 0.81051 0.81271 0.82936 0.83556 0.83823 0.86672 0.87490 0.88249 0.89890 0.91078 0.91501 0.92288 0.92309 0.93901 0.94286 0.96503 0.97374 0.98689 0.99596 1.01531 1.01800 1.02462 1.03848 1.04421 1.04509 1.05628 1.05902 1.06262 1.07547 1.08718 1.10575 1.10627 1.11480 1.12096 1.12454 1.13859 1.15501 1.16519 1.17711 1.18496 1.21882 1.22177 1.22485 1.24085 1.25424 1.27752 1.28447 1.30388 1.30556 1.30827 1.31716 1.32858 1.35385 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -2.5183 0.9661 0.0055 2.6973 -151.8957 -156.1335 -145.1297 -6.1918 -0.1217 -0.2438 -0.8427 -5.0805 5.9233 -6.1918 -0.1217 -0.2438 -33.4011 17.2676 -0.1395 -33.2012 17.7020 0.2481 -7.8621 2.8258 0.0839 -0.0142 -6931.4336 -3278.8742 -2040.9683 -193.1207 -1.8740 8.8889 2.1909 -1.3347 0.9601 -1797.4149 -1477.6378 -861.5050 -2.9134 2.9814 -54.5641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2775999999998 AuxInfo=1/0/N:21,22,16,18,17,19,27,25,26,23,24,12,14,13,15,10,11,5,7,6,8,20,3,4,2,9,1/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13,14,15)(16,17)(18,19,20,21)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:55OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s1s2;;;s5s10;s6s11;s7s10;s8s11;s5;s6;s7;s8;s9;s10;s11;s20;s20;s23;s24;s25s26;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2555444 0.1566836 0.1182350 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= 313 314 315 315 315 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 20980 LenP2D= 64549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.96D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 314 314 314 314 314 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1080.57382237496 -1080.74217311239 -0.168350737429 -1081.05901040602 -0.316837293631 -1080.31885240644 0.740157999584 -1081.05845492654 -0.739602520096 -1081.15477595027 -0.096321023737 -1081.15596429527 -0.001188345002 -1081.15618960817 -0.000225312892 -1081.15620138260 -0.000011774430 -1081.15619039549 0.000010987108 -1081.15621173212 -0.000021336627 -1081.15620403158 0.000007700532 -1081.15621269418 -0.000008662595 -1081.15621309828 -0.000000404103 -1081.15621310267 -0.000000004389 -1081.15621310323 -0.000000000564 -1081.15621310333 -0.000000000093 -1081.15621310342 -0.000000000087 -1081.15621310 18 1.077988097141e+03 -7.521924844358e+03 2.859063086699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 402653184 MDV= 402435027 LenX= 402435027 LenY= 402328310 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. -9.90768799e-01 3.80107332e-01 2.16828339e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019763830 0.006065431 -0.000172346 -0.007564857 0.024074102 0.000475423 -0.029963566 -0.002486064 0.000967084 0.018301198 0.025854782 -0.001115554 0.005409861 -0.001059288 -0.018454607 -0.001265990 -0.004588135 0.018928619 0.006008038 -0.001462019 0.018350441 -0.001554173 -0.004600194 -0.018979548 0.016876521 -0.026787815 0.000353727 0.011680273 -0.005310366 -0.000114417 -0.002564009 -0.012673869 -0.000026835 0.003910927 -0.001314256 0.000108325 -0.001022395 -0.003756273 0.000256273 0.003777499 -0.001320251 -0.000112960 -0.001090842 -0.003708098 -0.000563459 0.066696633 0.045287639 -0.019796521 -0.074276564 -0.030719383 0.021251507 0.066973743 0.044753337 0.020018358 -0.074436478 -0.030472179 -0.020992858 0.000039294 -0.003706038 0.000401368 0.008087687 -0.003146123 -0.000170635 -0.002073787 -0.008466207 -0.000099075 -0.005556571 0.003966342 0.011469440 -0.004971385 0.004596487 -0.011385701 -0.005413712 0.001251480 0.009693485 -0.005073963 0.001886452 -0.009908487 -0.013173403 0.001195396 -0.000093851 0.002866770 0.000390112 -0.005699843 -0.001988982 -0.002268176 0.005598689 0.002960095 0.000282699 0.005712306 -0.002076826 -0.002152156 -0.005620479 0.014472606 0.004233586 -0.003668555 -0.017381708 -0.004903182 0.000155286 -0.014818744 -0.013701028 0.003289134 0.013381168 0.010208498 0.000117315 0.020111470 0.004830179 -0.004136763 -0.012241067 -0.009336070 0.004185989 -0.017362293 -0.004991102 -0.000017445 -0.014866774 -0.013471611 -0.003602919 0.014491416 0.004166569 0.003576064 0.020027032 0.004748287 0.004098342 -0.012312630 -0.009184426 -0.004284581 0.013389250 0.010127284 -0.000042815 0.006933996 0.005926451 0.000053083 0.003692898 -0.000751894 0.005594405 0.003603983 -0.000591025 -0.005596072 -0.001532929 -0.003331440 0.005505671 -0.008863183 -0.002146645 -0.000000241 -0.001614312 -0.003221612 -0.005536427 0.005735321 -0.002179102 0.004385841 0.005811985 -0.001879248 -0.004239864 -0.006660092 0.014525709 0.000070567 -0.003362129 0.000086262 0.005637858 -0.003157295 0.000434537 -0.005719903 -0.006762832 0.000793649 -0.000101842 0.074436478 0.015445912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1081.32021702723 -1081.32024353268 -0.000026505447 -1081.32024916101 -0.000005628336 -1081.32057196239 -0.000322801372 -1081.32058727759 -0.000015315208 -1081.32058599157 0.000001286023 -1081.32058750649 -0.000001514919 -1081.32058752334 -0.000000016852 -1081.32058752454 -0.000000001193 -1081.32058752472 -0.000000000180 -1081.32058752485 -0.000000000134 -1081.32058752486 -0.000000000005 -1081.32058752 12 1.075540781675e+03 -7.415089653402e+03 2.806777945788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 402653184 MDV= 402435027 LenX= 402435027 LenY= 402328310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.784825 -9.958526 -9.926446 -9.915389 -9.915057 -9.914243 -9.912850 -9.911591 -9.903418 -9.903361 -9.903297 -9.902868 -9.902361 -9.898997 -9.898220 -9.898201 -9.897067 -9.885798 -9.885743 -9.885302 -9.881830 -9.880756 -9.880118 -9.876619 -9.876467 -9.875901 -9.871515 -0.961731 -0.786585 -0.777335 -0.765556 -0.727091 -0.699546 -0.694987 -0.693243 -0.690683 -0.682335 -0.663803 -0.622108 -0.618368 -0.607871 -0.604457 -0.598710 -0.593828 -0.558571 -0.551279 -0.527419 -0.506343 -0.502252 -0.500026 -0.485771 -0.482966 -0.443649 -0.432935 -0.428147 -0.420809 -0.409702 -0.404891 -0.394574 -0.381654 -0.379031 -0.374478 -0.368782 -0.366663 -0.361676 -0.358961 -0.357474 -0.355532 -0.353133 -0.346204 -0.345209 -0.344073 -0.341655 -0.338874 -0.337683 -0.333022 -0.332430 -0.324375 -0.313406 -0.309735 -0.307584 -0.304252 -0.291494 -0.289790 -0.286960 -0.281157 -0.277945 -0.271476 -0.271085 -0.238263 -0.234883 -0.215531 -0.200687 -0.197094 -0.194359 -0.168521 -0.071326 -0.046908 -0.028673 -0.020480 -0.018064 -0.014124 0.024311 0.045401 0.079049 0.084714 0.092376 0.093392 0.095314 0.102127 0.105205 0.108955 0.112270 0.113866 0.122868 0.126096 0.130118 0.132209 0.133977 0.145381 0.147755 0.149060 0.153747 0.160363 0.161866 0.164487 0.167741 0.168029 0.170252 0.172159 0.174827 0.175399 0.184263 0.186083 0.190152 0.190846 0.192939 0.196182 0.202370 0.204055 0.207753 0.210682 0.226265 0.228122 0.234917 0.239317 0.247095 0.251290 0.252823 0.254897 0.259270 0.261764 0.265813 0.269211 0.272340 0.277985 0.279712 0.291215 0.292703 0.296427 0.300346 0.301570 0.309461 0.311353 0.313562 0.327582 0.331248 0.337549 0.340341 0.349887 0.353207 0.355339 0.363036 0.368969 0.370393 0.377665 0.380764 0.384626 0.389587 0.392800 0.395046 0.402079 0.405305 0.405615 0.413574 0.414068 0.417101 0.421869 0.424631 0.427095 0.431886 0.438122 0.443533 0.444897 0.449870 0.454585 0.460058 0.464298 0.469248 0.470622 0.479283 0.486905 0.491719 0.499652 0.504483 0.510054 0.521902 0.530758 0.538251 0.554528 0.558104 0.567118 0.571443 0.585209 0.589632 0.594854 0.604325 0.608526 0.618878 0.624462 0.627542 0.638609 0.640917 0.647002 0.654266 0.659370 0.664448 0.669945 0.672645 0.675656 0.697671 0.713658 0.747776 0.765715 0.783857 0.786394 0.800127 0.805578 0.824409 0.838006 0.864523 0.875703 0.892373 0.897384 0.903546 0.921090 0.922708 0.925154 0.932666 0.946298 0.954406 0.964874 0.969593 0.983130 0.998449 1.010361 1.013863 1.025000 1.042093 1.045395 1.048304 1.054287 1.067359 1.071898 1.076341 1.098591 1.101141 1.104502 1.112187 1.122502 1.128501 1.139920 1.145787 1.162226 1.182547 1.188364 1.203779 1.215945 1.223618 1.235593 1.249995 1.270465 1.279785 1.281278 1.291409 1.309103 1.317394 1.322439 1.330647 1.341286 1.362742 1.370110 1.372255 1.388814 1.420380 1.446542 1.458752 1.509303 1.775109 22.299905 22.417962 22.467359 22.534504 22.549374 22.577306 22.601715 22.611328 22.634520 22.635816 22.650599 22.652291 22.658061 22.664868 22.671192 22.676214 22.689388 22.699190 22.729568 22.735807 22.747672 22.763456 22.775537 22.793721 22.841632 22.845555 41.546181 29.116501 15.955148 15.953638 15.954512 15.955595 15.956070 15.955474 15.954066 15.955697 15.954564 15.954336 15.953289 15.954453 15.954723 15.954673 15.955742 15.954231 15.953281 15.956062 15.953392 15.956021 15.953464 15.953372 15.954901 15.955060 15.955254 15.954931 2.552338 1.508974 1.463170 1.478322 1.565306 1.521210 1.540694 1.507321 1.516136 1.607129 1.570675 1.354574 1.356826 1.603909 1.519258 1.508092 1.517790 1.538050 1.483808 1.643079 1.436403 1.438814 1.447563 1.362525 1.383146 1.287425 1.264042 1.229823 1.186522 1.243897 1.347891 1.311183 1.170491 1.270424 1.306538 1.114031 0.986877 1.117826 1.045767 1.059624 1.089854 1.155756 1.048130 1.219104 1.077753 1.254906 1.297947 1.200261 1.166181 1.151327 1.299871 1.472019 1.240992 1.390218 1.232862 1.552073 1.494740 1.341477 1.640825 1.472225 1.323351 1.356626 1.374182 1.142633 1.355918 1.174581 1.257776 1.188747 1.492135 1.477669 1.376453 1.425540 1.421297 1.529183 1.426542 1.645934 1.515509 1.135935 1.418168 1.377786 1.187557 1.220134 1.151409 1.108495 1.184542 1.191753 1.453758 1.111818 1.065536 1.166214 1.087216 1.219383 1.069249 1.149828 1.163720 1.224269 1.056735 1.112071 1.207102 1.234899 1.143894 1.669532 1.193297 1.155528 1.172759 0.957600 1.110945 1.110729 1.155616 1.236368 1.113200 1.272166 1.384422 1.446976 1.002822 1.272673 1.201817 1.588906 1.294190 1.203564 1.184709 1.203096 1.303882 1.452050 1.341551 1.385044 1.281227 1.307923 1.569453 1.354335 1.578841 1.329515 1.450830 1.523263 1.503128 1.561373 1.870632 1.525922 1.517303 1.835901 1.798542 1.921212 1.516470 1.699525 1.903095 1.803549 1.451285 1.612531 1.672877 1.884089 1.857692 1.979828 1.935748 1.977254 1.962160 1.873123 2.060891 1.811223 1.880161 1.825261 1.990371 1.910638 2.035090 1.933858 1.722279 1.884763 2.125199 1.993813 2.119243 2.100738 2.536392 2.178185 2.262453 2.307666 2.261059 2.047052 2.052904 1.636902 1.777707 2.198217 1.974418 2.244345 2.033487 2.267443 2.082841 2.011792 2.120144 2.122156 2.181515 2.177777 2.277172 2.397826 2.099743 3.107245 2.278509 2.249994 2.003881 2.418351 3.174225 2.984269 2.398659 2.120407 2.080879 2.190376 2.672169 2.172908 2.194439 2.280591 2.343387 2.380824 2.289853 2.204909 2.638405 2.435746 2.562052 2.680385 3.092788 3.069341 2.743178 2.864687 2.911454 2.793906 2.915773 2.925677 2.914618 2.868400 2.851139 2.995939 3.002616 2.971702 2.921288 2.889042 2.770671 3.058452 2.994747 2.636836 2.736250 2.570435 2.627821 2.718578 2.665004 2.671435 2.700334 2.800574 2.768129 2.671867 2.804402 2.664301 2.854350 2.906999 2.823001 2.802901 2.857999 2.966808 2.773356 2.680874 2.699027 2.742082 2.759245 2.826573 2.804818 3.049199 2.865397 2.716523 2.894883 2.787234 2.883660 2.973994 3.010680 3.019039 2.919961 5.169520 57.410139 57.408384 57.411451 57.412056 57.406196 57.413297 57.415192 57.404694 57.407635 57.409541 57.396205 57.395136 57.393954 57.394947 57.398427 57.393860 57.392870 57.395847 57.389626 57.396533 57.398374 57.403030 57.384665 57.394358 57.398314 57.392027 105.844132 1.075540781675D+03 PT56819.400S 2017-07-22T03:48:17.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13229 0.85942 0.94914 0.88967 1.17684 0.98385 1.30511 0.36079 0.19861 0.53162 1.17423 0.81376 0.73006 0.52543 0.90484 0.89975 0.82312 -0.09986 -0.05346 0.36729 1.17424 0.81357 0.75091 0.43701 0.90105 0.81196 0.93992 -0.08533 0.19328 -0.02965 1.17424 0.81353 0.74881 0.45567 0.83568 0.87787 0.93997 0.10407 0.03452 -0.06053 1.17433 0.81369 0.75836 0.35690 0.93074 0.76495 0.91742 -0.15006 0.19703 -0.15709 1.17433 0.81364 0.75704 0.37342 0.81321 0.88254 0.91757 0.09251 -0.04764 -0.15519 1.17433 0.81369 0.75841 0.35729 0.93102 0.76441 0.91727 -0.15303 0.19648 -0.15622 1.17433 0.81364 0.75712 0.37339 0.81334 0.88163 0.91800 0.09210 -0.04652 -0.15570 1.17436 0.81375 0.76103 0.35463 0.87355 0.83458 0.85399 0.06785 0.02866 0.23620 1.17436 0.81396 0.75894 0.34250 0.91005 0.76005 0.93605 -0.12684 0.19560 -0.27419 1.17436 0.81395 0.75865 0.34363 0.80518 0.86473 0.93605 0.11537 -0.04470 -0.27143 1.17431 0.81389 0.74658 0.56455 0.92820 0.79371 0.92892 0.17420 0.26728 0.24090 1.17430 0.81387 0.74620 0.56516 0.83293 0.88930 0.92953 0.21228 0.22156 0.23915 1.17431 0.81388 0.74660 0.56454 0.92838 0.79350 0.92888 0.17539 0.26677 0.23977 1.17430 0.81387 0.74617 0.56540 0.83297 0.88925 0.92954 0.21317 0.21948 0.23916 1.17414 0.81403 0.72406 0.74904 0.93978 0.93040 0.88569 0.24679 0.24473 0.19130 1.17414 0.81401 0.72464 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 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0.51560 0.25344 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.421918 0.116333 0.147333 0.089614 0.324406 0.311295 0.311374 0.282342 0.038906 0.475944 0.468681 -0.606591 -0.600853 -0.636651 -0.620683 -0.860514 -0.859679 -0.852633 -0.861945 0.268172 -0.819687 -0.818891 -0.377743 -0.436440 -0.237226 -0.237446 -0.242478 0.230619 0.232715 0.232534 0.235404 0.222170 0.254617 0.228596 0.261332 0.219623 0.222915 0.221802 0.221212 0.239102 0.236501 0.249626 0.222960 0.230548 0.221734 0.223994 0.228648 0.226198 0.223324 0.263984 0.264039 0.353019 0.229731 0.229067 0.230965 0.00000 -8.20529998e-01 2.61161775e-01 2.13696100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0856 0.6638 0.5432 2.2551 -148.5441 -149.1486 -155.8321 -4.5149 2.1871 -0.2951 2.6308 2.0263 -4.6571 -4.5149 2.1871 -0.2951 -10.9959 24.2242 4.2928 -39.6749 13.1356 8.5877 -2.8687 -1.3162 -4.2313 19.2153 -7101.8509 -3990.9207 -1631.8310 -63.1198 -363.1304 104.8150 -234.5895 -312.7103 -148.3093 -1909.1707 -1510.6854 -965.0879 -22.7739 -38.1326 60.6626 0 -1081.3205875 5.035E-9 1.202E-5 1.955939,1.5065162,-3.4624552,-3.3566863,1.6260723,-0.2194199 C01 [X(C26H28O1)] -0.82053 0.2611618 0.2136961 @ 0.000022257 0.000031576 -0.000019837 0.000032477 0.000047324 -0.000002661 -0.000004225 -0.000005048 -0.000002475 -0.000005633 -0.000044374 0.000022244 -0.000012607 0.000006750 0.000000827 -0.000004142 0.000036418 -0.000016409 0.000003808 0.000009503 -0.000003371 -0.000020640 0.000008166 -0.000006503 -0.000026193 -0.000077724 0.000011126 0.000003929 -0.000014378 -0.000007982 0.000015880 0.000000174 -0.000010522 0.000008276 0.000003942 0.000002428 -0.000004401 -0.000011416 -0.000005735 -0.000004080 0.000013302 -0.000000703 0.000006004 0.000012130 -0.000007966 -0.000000647 -0.000003149 -0.000000661 -0.000004982 -0.000002831 -0.000000033 0.000005637 0.000002822 -0.000009142 0.000009015 0.000000945 0.000012165 -0.000012726 0.000021007 -0.000001087 -0.000004977 -0.000004641 0.000004012 -0.000025987 0.000007076 -0.000014918 0.000003424 -0.000003834 0.000005697 0.000002207 0.000000696 -0.000004740 0.000001935 -0.000001628 0.000003909 -0.000002356 -0.000000963 0.000001724 0.000003431 0.000000681 0.000000469 -0.000004164 -0.000007588 -0.000000113 0.000003536 0.000000773 0.000008583 0.000003091 -0.000002551 -0.000006195 -0.000002339 -0.000007281 0.000012469 -0.000001224 -0.000002390 -0.000003634 -0.000001717 -0.000001149 0.000000544 -0.000001931 -0.000004027 -0.000001200 0.000003968 0.000000578 0.000000576 0.000001411 0.000003789 0.000002747 0.000001675 0.000003407 0.000003410 0.000001571 0.000001541 -0.000004286 0.000002028 0.000001999 0.000002347 0.000001784 0.000001067 -0.000002185 -0.000004827 -0.000006143 -0.000003504 -0.000005398 -0.000004916 0.000002097 -0.000000989 -0.000003225 -0.000003132 0.000004012 0.000007255 -0.000008436 -0.000002447 0.000003346 -0.000010639 0.000003983 0.000003575 -0.000012290 0.000007843 -0.000002229 0.000020996 0.000002379 -0.000022292 0.000017251 0.000008160 0.000010330 0.000022895 0.000002596 -0.000001406 -0.000000765 -0.000001187 -0.000004562 0.000002495 -0.000001880 -0.000000244 0.000003964 -0.000000286 0.000002851 0.000002807 -0.000003533 -0.000002691 0.000001051 -0.000000796 -0.000000348 0.000002290 328.2775999999998 AuxInfo=1/0/N:21,22,16,18,17,19,27,25,26,23,24,12,14,13,15,10,11,5,7,6,8,20,3,4,2,9,1/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13,14,15)(16,17)(18,19,20,21)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:55OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s1s2;;;s5s10;s6s11;s7s10;s8s11;s5;s6;s7;s8;s9;s10;s11;s20;s20;s23;s24;s25s26;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000144832 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C26H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2775999999998 0 1 AuxInfo=1/0/N:21,22,16,18,17,19,27,25,26,23,24,12,14,13,15,10,11,5,7,6,8,20,3,4,2,9,1/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13,14,15)(16,17)(18,19,20,21)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:55OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s1s2;;;s5s10;s6s11;s7s10;s8s11;s5;s6;s7;s8;s9;s10;s11;s20;s20;s23;s24;s25s26;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8039.inp" -scrdir="/scratch/" chk=000144832-Freq.chk nprocshared=4 mem=3GB #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 000144832 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000070 0.119976 0.023347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.773051e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2451.4502999483 326 760 326 96 96 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 55 55 55 1.00e+00 60 F C26H28O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2775999999998 AuxInfo=1/0/N:21,22,16,18,17,19,27,25,26,23,24,12,14,13,15,10,11,5,7,6,8,20,3,4,2,9,1/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13,14,15)(16,17)(18,19,20,21)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:55OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s1s2;;;s5s10;s6s11;s7s10;s8s11;s5;s6;s7;s8;s9;s10;s11;s20;s20;s23;s24;s25s26;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2555444 0.1566836 0.1182350 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= 23871 NPrTT= 120946 LenC2= 20980 LenP2D= 64549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.96D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 312 313 313 314 314 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1080.81806943176 -1081.00631632560 -0.188246893843 -1081.27670663873 -0.270390313130 -1081.27797334941 -0.001266710678 -1081.31789765833 -0.039924308920 -1081.32061490714 -0.002717248808 -1081.32084734348 -0.000232436345 -1081.32092288449 -0.000075541003 -1081.32092608507 -0.000003200582 -1081.32054429440 0.000381790669 -1081.32056789359 -0.000023599186 -1081.32056572564 0.000002167950 -1081.32056834665 -0.000002621019 -1081.32056835561 -0.000000008954 -1081.32056835849 -0.000000002882 -1081.32056835891 -0.000000000422 -1081.32056835897 -0.000000000055 -1081.32056835897 0.000000000000 -1081.32056836 18 1.075540879735e+03 -7.415089784460e+03 2.806778036417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 402653184 MDV= 402434483 LenX= 402434483 LenY= 402327766 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652304 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= 770000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 8.36D+02 1.62D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.62D+02 2.69D+00. 165 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 6.35D-01 5.27D-02. 165 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 2.00D-04 7.63D-04. 96 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 2.66D-08 1.28D-05. 7 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 4.03D-12 3.33D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 4.03D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 766 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.667 13.876 297.635 -6.770 -4.354 228.188 671.675 39.751 566.580 -26.716 -26.557 458.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17380.100S 2017-07-22T05:01:07.000+02:00 -18.78482 -9.95851 -9.92644 -9.91539 -9.91505 -9.91425 -9.91285 -9.91159 -9.90341 -9.90336 -9.90328 -9.90286 -9.90235 -9.89900 -9.89823 -9.89822 -9.89707 -9.88578 -9.88574 -9.88530 -9.88183 -9.88077 -9.88013 -9.87662 -9.87645 -9.87591 -9.87152 -0.96173 -0.78659 -0.77733 -0.76556 -0.72709 -0.69954 -0.69499 -0.69324 -0.69068 -0.68233 -0.66380 -0.62210 -0.61838 -0.60787 -0.60446 -0.59871 -0.59383 -0.55857 -0.55128 -0.52742 -0.50634 -0.50225 -0.50003 -0.48577 -0.48297 -0.44365 -0.43292 -0.42814 -0.42080 -0.40970 -0.40489 -0.39457 -0.38165 -0.37903 -0.37448 -0.36878 -0.36667 -0.36168 -0.35896 -0.35748 -0.35553 -0.35313 -0.34621 -0.34522 -0.34407 -0.34166 -0.33887 -0.33768 -0.33302 -0.33243 -0.32437 -0.31341 -0.30973 -0.30758 -0.30426 -0.29149 -0.28979 -0.28696 -0.28116 -0.27795 -0.27148 -0.27109 -0.23826 -0.23487 -0.21553 -0.20069 -0.19710 -0.19436 -0.16852 -0.07132 -0.04690 -0.02868 -0.02048 -0.01807 -0.01413 0.02432 0.04541 0.07905 0.08472 0.09237 0.09338 0.09531 0.10214 0.10521 0.10895 0.11227 0.11386 0.12287 0.12611 0.13011 0.13220 0.13398 0.14538 0.14776 0.14907 0.15375 0.16038 0.16186 0.16449 0.16775 0.16803 0.17024 0.17216 0.17483 0.17540 0.18426 0.18608 0.19015 0.19085 0.19294 0.19617 0.20238 0.20404 0.20776 0.21067 0.22628 0.22815 0.23492 0.23932 0.24711 0.25128 0.25281 0.25490 0.25926 0.26176 0.26581 0.26921 0.27234 0.27798 0.27971 0.29122 0.29269 0.29643 0.30034 0.30156 0.30944 0.31134 0.31354 0.32756 0.33126 0.33757 0.34036 0.34990 0.35322 0.35532 0.36305 0.36897 0.37039 0.37765 0.38077 0.38464 0.38958 0.39281 0.39504 0.40207 0.40529 0.40561 0.41358 0.41406 0.41712 0.42188 0.42465 0.42708 0.43188 0.43814 0.44350 0.44487 0.44984 0.45457 0.46006 0.46430 0.46925 0.47065 0.47931 0.48691 0.49174 0.49965 0.50450 0.51003 0.52192 0.53079 0.53826 0.55455 0.55814 0.56711 0.57144 0.58522 0.58960 0.59484 0.60432 0.60852 0.61889 0.62447 0.62755 0.63864 0.64096 0.64698 0.65428 0.65938 0.66445 0.66996 0.67267 0.67570 0.69767 0.71366 0.74780 0.76571 0.78384 0.78637 0.80013 0.80558 0.82440 0.83799 0.86454 0.87569 0.89235 0.89738 0.90354 0.92108 0.92272 0.92516 0.93266 0.94630 0.95441 0.96488 0.96958 0.98312 0.99845 1.01037 1.01386 1.02499 1.04209 1.04538 1.04830 1.05430 1.06736 1.07191 1.07634 1.09859 1.10115 1.10451 1.11219 1.12251 1.12849 1.13992 1.14579 1.16222 1.18255 1.18837 1.20379 1.21594 1.22362 1.23559 1.25000 1.27046 1.27979 1.28129 1.29140 1.30911 1.31739 1.32244 1.33066 1.34130 1.36274 1.37011 1.37224 1.38880 1.42039 1.44654 1.45874 1.50930 1.77513 22.29991 22.41796 22.46736 22.53451 22.54937 22.57730 22.60172 22.61133 22.63452 22.63582 22.65060 22.65229 22.65806 22.66487 22.67119 22.67622 22.68939 22.69919 22.72957 22.73581 22.74767 22.76345 22.77554 22.79373 22.84164 22.84555 41.54619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.422009 0.116602 0.146987 0.089856 0.324763 0.311203 0.311411 0.282194 0.038991 0.475912 0.468669 -0.606686 -0.600685 -0.636741 -0.620687 -0.860552 -0.859829 -0.852637 -0.861806 0.267999 -0.819700 -0.818935 -0.377785 -0.436418 -0.237269 -0.237384 -0.242518 0.230649 0.232684 0.232565 0.235420 0.222173 0.254620 0.228606 0.261384 0.219646 0.222926 0.221832 0.221170 0.239095 0.236443 0.249608 0.222917 0.230555 0.221740 0.223991 0.228655 0.226204 0.223325 0.263987 0.264047 0.353023 0.229752 0.229049 0.230987 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C C C C C C C C C C C C C C C C C -0.068986 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