Gaussian 09 GINC-KIMIK2031 CBGUSER 000270571 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 388.2418999999997 0 1 AuxInfo=1/0/N:26,30,29,28,27,25,19,23,18,11,17,16,13,12,10,9,14,24,22,21,20,8,15,2,3,7,6,5,4,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,24.1,25.1/rA:56OO1O1OOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s8;s2s11s12;s1s3s9;s10;s12;s13;s13;s4s16;s5s17s20;s6s18;s19;s7s22s23;s1;s25;s4;s5;s6;s7;s8;s9;s11;s11;s16;s17;s18;s19;s23;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1155.inp" -scrdir="/scratch/" chk=000270571.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000270571 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 16 16 17 17 18 18 19 19 20 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 25 14 15 20 27 21 28 22 29 24 30 9 10 13 31 11 15 32 12 16 14 33 34 14 17 18 19 20 35 21 36 22 37 23 38 21 24 24 39 26 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.3776 1.4644 1.2139 1.2055 1.3678 1.4524 1.3868 1.4493 1.3883 1.4553 1.3892 1.4551 1.5503 1.5123 1.5156 1.1307 1.5268 1.5246 1.1251 1.4005 1.4021 1.516 1.1153 1.1134 1.4869 1.4095 1.4006 1.405 1.4005 1.0905 1.3882 1.0942 1.3993 1.0915 1.3957 1.0898 1.4278 1.4127 1.4001 1.0897 1.5136 1.1046 1.105 1.0979 1.1011 1.0962 1.0954 1.0953 1.0958 1.0971 1.0943 1.0942 1.0936 1.096 1.0951 1.096 1.0932 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 15 20 21 22 24 9 9 9 10 10 13 8 8 8 11 11 15 8 8 12 9 9 9 14 14 33 10 10 14 8 8 18 2 2 11 1 1 3 10 10 20 12 12 21 13 13 22 13 13 23 4 4 16 5 5 17 6 6 18 19 19 24 7 7 22 1 1 1 26 26 40 25 25 25 42 42 43 4 4 4 45 45 46 5 5 5 48 48 49 6 6 6 51 51 52 7 7 7 54 54 55 1 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 25 27 28 29 30 10 13 31 13 31 31 11 15 32 15 32 32 12 16 16 14 33 34 33 34 34 14 17 17 18 19 19 11 12 12 3 9 9 20 35 35 21 36 36 22 37 37 23 38 38 16 21 21 17 20 20 18 24 24 24 39 39 22 23 23 26 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 118.0682 118.4613 116.9631 114.0606 113.889 111.7254 109.7778 107.0266 112.1862 107.6246 108.2833 112.5654 110.6081 108.1481 110.0967 108.7044 106.4951 121.3608 118.8456 119.7932 114.7571 110.4537 109.8743 108.3016 107.9141 105.0607 122.0428 120.2483 117.7064 121.419 118.7098 119.8706 120.1973 122.0701 117.7043 122.0575 108.6252 129.2488 120.3209 121.0844 118.5937 120.337 117.9399 121.7229 119.6625 121.5074 118.8263 120.7034 120.0844 119.2114 112.8002 127.4833 119.7164 125.1669 115.2528 119.5801 116.4997 123.0469 120.2844 119.6084 121.2004 119.1909 123.1413 116.8486 119.8484 109.677 108.4668 100.7664 112.7286 113.4236 111.0194 111.6827 111.201 111.5498 106.9503 107.8126 107.4098 109.9918 109.9668 101.7383 111.0235 111.8593 111.8896 101.6064 110.4332 110.406 111.0674 111.0631 111.828 109.0092 110.8435 102.1372 111.3238 111.3493 111.7993 110.7758 109.1643 102.1683 111.3105 111.7003 111.3521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 25 25 15 15 15 27 27 20 20 20 28 28 21 21 21 29 29 22 22 22 30 30 24 24 24 10 10 10 13 13 13 31 31 31 9 9 13 13 31 31 9 9 10 10 31 31 8 8 8 15 15 15 32 32 32 8 8 11 11 32 32 8 8 16 16 8 8 12 12 9 9 33 33 34 34 10 10 17 17 10 10 14 14 8 8 19 19 8 8 18 18 10 10 35 35 12 12 36 36 13 13 37 37 13 13 38 38 4 4 16 16 6 6 18 18 19 19 39 39 1 1 1 40 40 40 41 41 41 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 15 15 25 25 25 20 20 27 27 27 21 21 28 28 28 22 22 29 29 29 24 24 30 30 30 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 3 9 26 40 41 16 21 45 46 47 17 20 48 49 50 18 24 51 52 53 22 23 54 55 56 11 15 32 11 15 32 11 15 32 12 16 12 16 12 16 18 19 18 19 18 19 14 33 34 14 33 34 14 33 34 1 3 1 3 1 3 14 17 14 17 20 35 20 35 2 12 2 12 2 12 2 11 2 11 21 36 21 36 22 37 22 37 23 38 23 38 4 21 4 21 5 20 5 20 6 24 6 24 24 39 24 39 5 17 5 17 7 23 7 23 7 22 7 22 42 43 44 42 43 44 42 43 44 4.6752 -178.0742 77.2027 -46.3033 -162.9466 -179.7357 0.3931 60.9671 -61.604 179.6696 -1.0076 179.1672 -179.6029 -61.6901 62.5009 -120.3368 64.383 68.879 -53.9894 -173.22 65.2703 -119.3672 -54.4164 68.4957 -173.5182 -49.3507 74.2769 -169.4607 75.7668 -160.6056 -44.3432 -166.9247 -43.2971 72.9653 25.811 -153.9396 -97.9596 82.2899 143.0251 -36.7255 -89.6329 90.0703 35.2191 -145.0777 153.8466 -26.4503 47.1202 169.8763 -74.6744 -76.7911 45.965 161.4142 166.9085 -70.3354 45.1139 50.9822 -132.0269 176.0215 -6.9877 -66.302 110.6889 1.5466 -179.0406 -178.7052 0.7077 179.1494 -1.2217 -0.6051 179.0237 161.9393 -19.9563 38.0322 -143.8634 -75.2058 102.8987 173.007 -5.0596 -6.4201 175.5132 -0.271 179.8866 179.1669 -0.6755 179.134 -1.5939 -0.5658 178.7063 -178.4374 1.2525 1.2705 -179.0396 -179.8119 0.0704 0.5501 -179.5676 179.9164 -0.2653 -0.2473 179.571 -176.2399 -0.8211 4.4684 179.8873 -0.5656 179.5959 179.7418 -0.0967 0.0647 -179.771 -179.7985 0.3657 -8.138 176.6327 176.7539 1.5245 -176.3482 -0.8248 3.4935 179.0169 50.3835 -69.006 171.111 171.3488 51.9593 -67.9237 -61.4018 179.2087 59.3257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 336 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 56 56 56 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= 27028 NPrTT= 138258 LenC2= 22289 LenP2D= 66994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 2.91D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00352 0.00580 0.00590 0.00603 0.00719 0.00929 0.00962 0.00992 0.01047 0.01242 0.01368 0.01470 0.01707 0.01748 0.01850 0.01871 0.01873 0.01946 0.01970 0.01981 0.01998 0.02012 0.02047 0.02071 0.02076 0.02086 0.02087 0.02107 0.02115 0.02122 0.02126 0.02782 0.03481 0.03706 0.04055 0.04093 0.04841 0.05072 0.05127 0.05472 0.05553 0.05677 0.05771 0.05835 0.05974 0.06498 0.09492 0.09824 0.09950 0.09986 0.10045 0.10101 0.10587 0.10605 0.10657 0.10703 0.11613 0.12178 0.13758 0.15563 0.15857 0.15940 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16031 0.16043 0.16158 0.16221 0.16817 0.17496 0.20826 0.21611 0.22412 0.23148 0.23512 0.23963 0.24172 0.24551 0.24689 0.24809 0.24873 0.24985 0.24991 0.24997 0.25000 0.25022 0.25122 0.25174 0.26309 0.26734 0.28703 0.29421 0.29794 0.30432 0.30651 0.30939 0.30994 0.31334 0.31682 0.32080 0.32308 0.32796 0.33117 0.33180 0.33404 0.33643 0.33932 0.34009 0.34117 0.34126 0.34140 0.34186 0.34200 0.34228 0.34257 0.34298 0.34327 0.34376 0.34416 0.34477 0.34656 0.34760 0.34817 0.34844 0.35168 0.36565 0.37382 0.37590 0.38286 0.38752 0.39692 0.41536 0.41782 0.42153 0.42684 0.44647 0.45126 0.45399 0.45460 0.45904 0.46753 0.47457 0.47837 0.48532 0.48931 0.50754 0.51663 0.67789 0.89332 1.00843 RFO step: Lambda=-6.79387873D-07. 1 2 3 0.00172731 0.00000187 0.00000000 0.00000106 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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1.89188 1.80742 1.94312 1.95920 1.92498 1.93720 1.93272 1.91432 1.90031 1.88946 1.88862 1.94058 1.94016 1.81082 1.90950 1.93094 1.93046 1.83341 1.94059 1.94086 1.91823 1.91804 1.91151 1.91931 1.93800 1.84001 1.91673 1.91826 1.93034 1.93769 1.91955 1.83962 1.91633 1.93133 1.91814 0.04622 -3.12120 1.47378 -0.66191 -2.70641 3.12630 -0.01043 1.06690 -1.06507 -3.14029 -0.00789 3.13323 -3.13770 -1.06359 1.07145 -2.03757 1.14057 1.11732 -1.00771 -3.09888 1.11150 -2.08309 -0.99794 1.12654 -3.08989 -0.93489 1.23293 -3.02901 1.27625 -2.83911 -0.81787 -2.98218 -0.81436 1.20689 0.49269 -2.66087 -1.68215 1.44749 2.51763 -0.63592 -1.75003 1.38204 0.42038 -2.73074 2.51655 -0.63457 0.92211 3.05067 -1.16682 -1.24531 0.88325 2.94894 2.99124 -1.16339 0.90230 1.00635 -2.16210 -3.10563 0.00911 -1.02434 2.09039 -0.00637 3.13229 -3.13619 0.00247 -3.13236 0.00801 -0.00237 3.13800 2.74438 -0.42935 0.57572 -2.59801 -1.43662 1.67283 3.07056 -0.03853 -0.06814 3.10596 -0.00137 3.14101 3.13739 -0.00340 3.12051 -0.05176 -0.01158 3.09933 -3.10023 0.03837 0.03224 -3.11234 -3.13613 0.00107 0.00665 -3.13934 3.14117 0.00006 -0.00126 3.14081 -3.13623 -0.03050 0.03503 3.14075 -0.01059 3.12878 3.13399 -0.00982 -0.00452 3.13662 -3.14102 0.00012 -0.03867 -3.12689 3.14019 0.05196 -3.12203 -0.03165 0.02170 3.11208 0.98243 -1.13041 3.06953 3.08791 0.97507 -1.10818 -1.02755 -3.14039 1.05954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000038 0.009367 0.001727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.000648e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 16 16 17 17 18 18 19 19 20 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 25 14 15 20 27 21 28 22 29 24 30 9 10 13 31 11 15 32 12 16 14 33 34 14 17 18 19 20 35 21 36 22 37 23 38 21 24 24 39 26 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.3992 1.4974 1.2677 1.2512 1.393 1.4759 1.4084 1.4667 1.4159 1.4822 1.4146 1.4825 1.572 1.5252 1.5377 1.1057 1.5407 1.5318 1.1072 1.4234 1.4078 1.5301 1.1028 1.1084 1.4902 1.4193 1.4149 1.4199 1.4151 1.095 1.404 1.0945 1.4114 1.0948 1.4098 1.097 1.4389 1.4241 1.4119 1.0948 1.5311 1.1043 1.1017 1.1038 1.1028 1.1059 1.1017 1.1019 1.1011 1.1 1.1067 1.1067 1.1065 1.1052 1.1006 1.1047 1.1066 1.1006 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 15 20 21 22 24 9 9 9 10 10 13 8 8 8 11 11 15 8 8 12 9 9 9 14 14 33 10 10 14 8 8 18 2 2 11 1 1 3 10 10 20 12 12 21 13 13 22 13 13 23 4 4 16 5 5 17 6 6 18 19 19 24 7 7 22 1 1 1 26 26 40 25 25 25 42 42 43 4 4 4 45 45 46 5 5 5 48 48 49 6 6 6 51 51 52 7 7 7 54 54 55 1 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 25 27 28 29 30 10 13 31 13 31 31 11 15 32 15 32 32 12 16 16 14 33 34 33 34 34 14 17 17 18 19 19 11 12 12 3 9 9 20 35 35 21 36 36 22 37 37 23 38 38 16 21 21 17 20 20 18 24 24 24 39 39 22 23 23 26 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 116.5153 123.3602 116.9919 114.4759 114.7266 109.93 110.4043 106.4475 114.0595 108.4725 107.1921 111.3391 111.0128 107.2603 111.0095 109.6406 106.3786 121.4865 120.0464 118.4637 113.5934 111.7694 108.813 107.5865 107.4979 107.3158 121.9856 119.6718 118.3424 122.6972 118.8089 118.4918 120.7979 121.8524 117.3234 123.2251 110.3243 126.4321 122.4656 120.6968 116.8376 121.8065 116.4842 121.7093 120.99 121.1956 117.7923 120.859 119.6057 119.5351 113.6213 127.6143 118.7638 123.6713 117.5003 118.8284 118.0606 121.862 120.0442 120.4276 121.4778 118.0946 122.4212 118.3943 119.1169 110.6592 108.3982 103.5639 111.3345 112.2576 110.3016 110.9904 110.7276 109.7191 108.8628 108.265 108.1964 111.1836 111.1639 103.7582 109.4097 110.6292 110.6063 105.052 111.1838 111.2034 109.9047 109.8923 109.5241 109.9712 111.0442 105.4284 109.8068 109.9077 110.6041 111.0262 109.984 105.4049 109.7837 110.6617 109.9026 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 25 25 15 15 15 27 27 20 20 20 28 28 21 21 21 29 29 22 22 22 30 30 24 24 24 10 10 10 13 13 13 31 31 31 9 9 13 13 31 31 9 9 10 10 31 31 8 8 8 15 15 15 32 32 32 8 8 11 11 32 32 8 8 16 16 8 8 12 12 9 9 33 33 34 34 10 10 17 17 10 10 14 14 8 8 19 19 8 8 18 18 10 10 35 35 12 12 36 36 13 13 37 37 13 13 38 38 4 4 16 16 6 6 18 18 19 19 39 39 1 1 1 40 40 40 41 41 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 15 15 25 25 25 20 20 27 27 27 21 21 28 28 28 22 22 29 29 29 24 24 30 30 30 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 3 9 26 40 41 16 21 45 46 47 17 20 48 49 50 18 24 51 52 53 22 23 54 55 56 11 15 32 11 15 32 11 15 32 12 16 12 16 12 16 18 19 18 19 18 19 14 33 34 14 33 34 14 33 34 1 3 1 3 1 3 14 17 14 17 20 35 20 35 2 12 2 12 2 12 2 11 2 11 21 36 21 36 22 37 22 37 23 38 23 38 4 21 4 21 5 20 5 20 6 24 6 24 24 39 24 39 5 17 5 17 7 23 7 23 7 22 7 22 42 43 44 42 43 44 42 43 2.631 -178.8467 84.5742 -37.7816 -154.9361 179.3052 -0.3857 61.0336 -61.122 -180.0258 -0.4217 179.5348 -179.7737 -60.9365 61.3937 -116.7141 65.3842 63.948 -57.7953 -177.6192 63.7226 -119.295 -57.2181 64.4926 -177.0873 -53.5619 70.6597 -173.5128 73.1338 -162.6446 -46.8171 -170.8494 -46.6278 69.1997 28.2115 -152.4632 -96.401 82.9243 144.23 -36.4447 -100.3311 79.1355 24.0278 -156.5056 144.1181 -36.4153 52.8638 174.8317 -66.8328 -71.3597 50.6082 168.9437 171.396 -66.6361 51.6994 57.4997 -124.0368 -178.0917 0.3718 -58.8719 119.5916 -0.348 179.4851 -179.6837 0.1494 -179.4808 0.4397 -0.1353 179.7853 157.1986 -24.6363 32.9367 -148.8982 -82.3599 95.8052 175.9479 -2.1965 -3.8873 177.9683 -0.0833 179.9482 179.7559 -0.2126 178.8208 -2.9293 -0.6474 177.6025 -177.6595 2.1668 1.8297 -178.3439 -179.6707 0.05 0.4058 -179.8735 179.9525 -0.0034 -0.0807 179.9634 -179.6877 -1.7465 2.0045 179.9458 -0.6057 179.261 179.5678 -0.5655 -0.2607 179.6979 -179.9376 0.021 -2.2182 -179.1796 179.9209 2.9595 -178.8816 -1.7973 1.2473 178.3316 56.2977 -64.7289 175.9093 176.9212 55.8946 -63.4672 -58.862 -179.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.0449 1.5705 -3.2214 3.5841 -154.4055 -151.2589 -186.4036 -10.4566 17.6246 7.0649 9.6172 12.7637 -22.3809 -10.4566 17.6246 7.0649 -50.0125 82.7219 -9.1859 -46.3125 97.5283 38.6633 -4.6853 17.5779 -22.1945 -12.4090 -8676.6324 -4934.9490 -2589.9696 -298.3492 -239.6168 -149.1682 210.0948 -498.4960 25.3922 -2125.0501 -1976.4808 -1209.3382 149.3711 -83.1741 -119.8619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.2418999999997 AuxInfo=1/0/N:26,30,29,28,27,25,19,23,18,11,17,16,13,12,10,9,14,24,22,21,20,8,15,2,3,7,6,5,4,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,24.1,25.1/rA:56OO1O1OOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s8;s2s11s12;s1s3s9;s10;s12;s13;s13;s4s16;s5s17s20;s6s18;s19;s7s22s23;s1;s25;s4;s5;s6;s7;s8;s9;s11;s11;s16;s17;s18;s19;s23;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1715165 0.1064125 0.0833032 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= 333 333 333 334 335 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 27028 NPrTT= 138258 LenC2= 22070 LenP2D= 66146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.07D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 331 332 333 334 334 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1416.26684314989 -1416.27527406549 -0.008430915605 -1416.58962690374 -0.314352838243 -1416.52476228795 0.064864615783 -1416.73622267027 -0.211460382316 -1416.75179984962 -0.015577179345 -1416.75370996435 -0.001910114732 -1416.75412567145 -0.000415707107 -1416.75415063998 -0.000024968522 -1416.75436920137 -0.000218561398 -1416.75438000279 -0.000010801419 -1416.75437246741 0.000007535384 -1416.75438156356 -0.000009096149 -1416.75438187224 -0.000000308679 -1416.75438188047 -0.000000008229 -1416.75438188067 -0.000000000200 -1416.75438188085 -0.000000000181 -1416.75438188082 0.000000000026 -1416.75438188 18 1.411683021589e+03 -9.361861782131e+03 3.508107681809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 939524096 MDV= 939270395 LenX= 939270395 LenY= 939146050 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. 1.76727410e-02 6.17893329e-01 -1.26740140e+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 8 8 8 8 8 8 8 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 0.015736128 0.002218646 -0.011093707 -0.035652873 0.029116438 0.065729545 -0.054749571 -0.010456585 0.045307846 0.000503311 0.000856828 -0.005262128 -0.004516196 0.003045779 0.004119743 0.000965063 0.000537428 0.010251383 0.005449898 0.005403302 -0.007643326 0.000356539 -0.007984814 -0.015430960 0.004933640 -0.008255025 0.005319532 0.004370436 -0.010472347 -0.008350422 0.009948807 -0.009039277 0.011618555 -0.003401309 -0.000816276 0.010266188 -0.007092107 -0.002413541 -0.004934463 0.028350994 -0.024068107 -0.054952270 0.048462854 0.010327655 -0.030065695 0.000814992 -0.003185860 0.008174087 -0.003495610 0.002607980 0.005737436 0.000437597 -0.001509729 0.000675028 0.000422419 -0.006364730 -0.003047881 0.011573074 -0.011277282 0.001559824 0.003201530 -0.000684742 -0.007353399 -0.006669415 -0.007770849 0.003590880 0.000271048 -0.002213118 -0.002409422 -0.003202071 -0.003242764 -0.008605585 0.005057863 -0.008361797 -0.003995347 -0.010008046 0.005441015 -0.000194853 0.000250701 0.004964411 -0.017446387 -0.003370578 0.006631306 -0.009517629 0.002445332 0.006098584 0.008955062 0.009053155 0.006091907 -0.002821985 0.002912823 0.007317839 0.013743333 -0.008454704 0.005213734 -0.003020355 0.000175224 0.005433065 -0.004445866 -0.002838155 0.000581330 -0.002539720 0.000248243 -0.000163521 -0.002313284 0.000776179 -0.000728552 0.000649902 0.000038262 0.001930176 0.000502377 -0.002511895 -0.003469668 -0.002193891 0.003477078 0.000046978 -0.001042755 -0.002176101 -0.001342449 -0.001737456 -0.006780547 -0.003274927 -0.000279952 0.003591791 0.001292279 -0.003713679 -0.000341177 -0.000808593 0.002184975 -0.003059965 -0.004673794 -0.002973627 -0.002563803 0.004697019 -0.001730921 -0.003993152 0.003448388 -0.002188646 -0.003970132 0.005421217 -0.003970442 -0.004871354 0.003008104 0.006435509 -0.004701355 -0.003829713 0.005730734 0.001691478 0.002675837 0.007784188 -0.002695497 0.005633070 -0.006236995 0.004562701 0.001887756 -0.003904202 0.003494204 0.008574124 -0.002745066 -0.000664120 0.001839097 0.006138831 0.002276192 -0.006455916 0.006028862 0.005930174 0.000522681 0.007658493 0.065729545 0.012014653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1416.78078954404 -1416.78085051675 -0.000060972710 -1416.78084995347 0.000000563275 -1416.78085093471 -0.000000981239 -1416.78085110109 -0.000000166375 -1416.78085113957 -0.000000038483 -1416.78085114185 -0.000000002279 -1416.78085114192 -0.000000000076 -1416.78085114201 -0.000000000087 -1416.78085114 9 1.410050986073e+03 -9.269172443155e+03 3.462857538589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 939524096 MDV= 939270395 LenX= 939270395 LenY= 939146050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804494 -18.801108 -18.799013 -18.781266 -18.780003 -18.760659 -18.735988 -10.026693 -9.979484 -9.974508 -9.974440 -9.960526 -9.960117 -9.956893 -9.956038 -9.946933 -9.939829 -9.939486 -9.928912 -9.924835 -9.921866 -9.919383 -9.910781 -9.909093 -9.908974 -9.907445 -9.906464 -9.904955 -9.899086 -9.893434 -1.005642 -0.982052 -0.965188 -0.962966 -0.942939 -0.931175 -0.928892 -0.800039 -0.778799 -0.754303 -0.706329 -0.702924 -0.691879 -0.687398 -0.683569 -0.660058 -0.642018 -0.634111 -0.627046 -0.615466 -0.596238 -0.568085 -0.560910 -0.557138 -0.538167 -0.520308 -0.503835 -0.487109 -0.474676 -0.473229 -0.464174 -0.460987 -0.446061 -0.441558 -0.429466 -0.422809 -0.421002 -0.413667 -0.409340 -0.407860 -0.405481 -0.402087 -0.400020 -0.397992 -0.391182 -0.387147 -0.385254 -0.379601 -0.378179 -0.375699 -0.367484 -0.367092 -0.356720 -0.355105 -0.347293 -0.345202 -0.341058 -0.336017 -0.329575 -0.326721 -0.319171 -0.312064 -0.304307 -0.303002 -0.299340 -0.295521 -0.291510 -0.289864 -0.281436 -0.273597 -0.266282 -0.256049 -0.249071 -0.231307 -0.226411 -0.215228 -0.208097 -0.198324 -0.188340 -0.186196 -0.081689 -0.052922 -0.039386 -0.036329 -0.031676 0.009538 0.019798 0.033014 0.049703 0.050967 0.056781 0.079244 0.084448 0.089051 0.094591 0.095637 0.100373 0.103968 0.111140 0.114241 0.115163 0.122538 0.128959 0.131594 0.135861 0.140242 0.146200 0.149806 0.152656 0.153867 0.159140 0.161789 0.163217 0.166030 0.167612 0.171235 0.173167 0.177051 0.177985 0.178480 0.180111 0.181711 0.185494 0.189157 0.193524 0.199684 0.203251 0.207503 0.209126 0.215664 0.219008 0.219822 0.224264 0.232410 0.234576 0.237742 0.242015 0.244111 0.250778 0.254370 0.258398 0.259757 0.265168 0.271018 0.276715 0.279633 0.283972 0.289334 0.294434 0.296422 0.300605 0.305210 0.306790 0.317335 0.319433 0.324853 0.330112 0.334867 0.338362 0.340772 0.346887 0.355007 0.355233 0.359809 0.363073 0.370615 0.379124 0.380050 0.385732 0.390571 0.396997 0.405235 0.409064 0.411682 0.412884 0.418712 0.423715 0.428561 0.433513 0.438603 0.440211 0.451853 0.457046 0.465193 0.467916 0.477892 0.482067 0.487079 0.492603 0.497070 0.512666 0.520553 0.526901 0.534901 0.544536 0.549829 0.552545 0.569908 0.575660 0.587947 0.591174 0.599809 0.602910 0.610372 0.617291 0.623665 0.636862 0.646880 0.672317 0.690963 0.706699 0.708074 0.723446 0.730746 0.744646 0.748437 0.762710 0.776375 0.783276 0.797317 0.806283 0.821758 0.826337 0.830984 0.838883 0.849010 0.851082 0.855312 0.859352 0.866193 0.878060 0.882455 0.885486 0.899429 0.909521 0.915499 0.925970 0.930295 0.941551 0.957347 0.959494 0.968258 0.981721 0.991427 0.992422 1.010138 1.015355 1.023203 1.037275 1.042243 1.046237 1.050599 1.069802 1.073888 1.082412 1.084493 1.087094 1.090172 1.099508 1.112923 1.117722 1.122624 1.129056 1.139472 1.147156 1.148541 1.156864 1.159285 1.178601 1.180070 1.188282 1.202103 1.213825 1.242415 1.248306 1.268639 1.275134 1.323545 1.344635 1.377446 1.424553 1.440534 1.477611 1.487776 1.521315 1.677867 1.727971 1.747859 1.754352 1.767065 1.780528 1.821736 22.277491 22.366484 22.449293 22.490195 22.511351 22.512042 22.514012 22.535478 22.541083 22.570551 22.601782 22.610683 22.612024 22.615225 22.634943 22.652621 22.703230 22.711272 22.725115 22.739283 22.759183 22.794176 22.816374 41.516926 41.546498 41.551575 41.560069 41.562200 41.567888 41.586651 29.115673 29.116457 29.116488 29.117561 29.117526 29.116641 29.117073 15.956241 15.956132 15.955663 15.955367 15.955575 15.955552 15.959639 15.958288 15.958276 15.958550 15.958548 15.955917 15.955949 15.953056 15.954595 15.951459 15.952290 15.954043 15.954486 15.952598 15.952523 15.954817 15.956815 2.483648 2.479233 2.624297 2.434309 2.619469 2.638153 2.786599 1.491084 1.571807 1.527888 1.605698 1.682500 1.590597 1.695247 1.666417 1.644630 1.616386 1.631111 1.622384 1.640471 1.710744 1.595507 1.541484 1.510488 1.616206 1.560882 1.643361 1.638330 1.719828 1.456596 1.454488 1.318634 1.397100 1.601196 1.396562 1.202681 1.582056 1.477510 1.341383 1.373719 1.202445 1.375574 1.297729 1.332954 1.406645 1.392468 1.515460 1.439201 1.210039 1.354176 1.346597 1.418955 1.375126 1.246117 1.632103 1.422831 1.379457 1.396958 1.430968 1.412330 1.548096 1.712278 1.712550 1.656414 1.792769 1.778184 1.758641 1.855593 1.816009 2.161763 1.714056 2.319761 1.983673 1.783170 2.174356 1.693731 1.921440 1.772242 2.222969 2.075185 1.844388 2.061997 1.494184 1.642192 1.800299 1.910667 2.001848 1.968146 2.136148 1.949401 1.948450 1.494563 1.420713 1.284101 1.343415 1.244039 1.588109 1.304258 1.358314 1.333287 1.379608 1.357679 1.473987 1.319386 1.314049 1.532861 1.373424 1.586383 1.178562 1.629146 1.147183 1.161983 1.315006 1.330873 1.455822 1.679695 1.421770 1.342809 1.584810 1.390286 1.427288 1.270203 1.455447 1.452384 1.484074 1.610420 1.585481 2.037500 1.969804 1.518006 1.643971 1.595936 1.393893 1.635286 1.685987 1.564044 1.636381 1.397277 1.475395 1.365230 1.395486 1.437715 1.550896 1.392993 1.660664 1.487886 1.680150 1.652721 1.985727 1.900891 1.588515 1.851352 1.865410 1.747925 1.789552 1.997085 1.852828 1.858439 1.701937 1.717246 1.914271 2.190354 1.834483 1.796266 2.117880 1.918372 1.775821 1.785410 1.989465 2.021564 1.886304 2.126287 1.902240 1.878859 2.050884 2.103919 2.388268 1.833184 1.970049 2.054445 2.054581 1.968856 1.933684 2.076174 2.278043 2.222689 1.838481 2.462447 2.024588 1.975529 2.131578 2.032954 1.843751 2.214708 1.913290 2.248010 2.130188 2.556576 1.966475 2.529706 2.385094 2.291844 2.342353 2.844762 2.216857 3.067547 2.057707 2.303616 2.493333 2.273523 2.513741 2.323319 2.461878 2.386504 2.474880 2.650544 2.521740 2.407205 2.543199 2.517554 2.642086 2.533926 2.610554 2.683420 2.744662 2.593125 2.668202 2.654984 2.637060 2.663538 2.560714 2.848284 2.960532 2.789968 2.770137 2.856243 2.818603 2.743395 2.761784 2.816128 2.839741 2.643027 2.704561 2.802300 2.839847 2.910030 2.810817 2.924213 2.677690 2.831354 2.789813 2.657107 2.684597 2.727949 2.573424 2.578987 2.788898 2.621546 2.860020 2.736119 2.811455 2.799503 2.716862 2.715942 2.833844 2.926022 2.831480 2.858596 2.991731 2.744837 2.877059 2.732466 2.832017 2.969010 3.035277 2.985654 3.149896 3.126428 2.977694 2.842875 2.986792 2.942698 3.153894 3.090482 3.139731 5.102881 5.379672 5.217584 5.351852 5.376000 5.380435 5.406637 57.409727 57.405568 57.404530 57.406294 57.391170 57.397816 57.392476 57.392611 57.406122 57.409471 57.410464 57.409920 57.389466 57.398634 57.401571 57.396355 57.387397 57.394200 57.401286 57.398526 57.401960 57.385723 57.391290 105.848537 105.842749 105.842672 105.840321 105.840341 105.840003 105.840707 1.410050986073D+03 PT12137.700S 2018-03-16T21:20:08.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13233 0.85933 0.94512 0.88851 1.18298 1.15848 1.10493 0.38397 0.35769 0.25823 1.13243 0.85923 0.97091 0.84326 1.06989 1.18016 1.16015 0.33641 0.37515 0.26649 1.13244 0.85921 0.97341 0.83021 1.09620 1.12518 1.19512 0.24584 0.37392 0.35377 1.13228 0.85938 0.94469 0.89030 1.20713 1.15203 1.09169 0.36850 0.30746 0.28924 1.13227 0.85938 0.93993 0.89986 1.14058 1.16311 1.15033 0.32368 0.35590 0.32913 1.13228 0.85944 0.93860 0.90924 1.31389 0.99708 1.13853 0.43258 0.17969 0.39004 1.13228 0.85944 0.93849 0.90861 1.03697 1.32848 1.08401 0.23891 0.46492 0.29640 1.17423 0.81386 0.70988 0.75858 0.87524 0.88007 0.90311 0.02715 0.09484 0.22962 1.17428 0.81390 0.71832 0.64885 0.88877 0.87477 0.87795 0.14418 0.12333 -0.02398 1.17433 0.81366 0.75118 0.41306 0.83784 0.84686 0.92446 -0.02178 -0.00306 -0.24975 1.17421 0.81411 0.71920 0.68284 0.91839 0.89368 0.88969 0.18055 0.15667 0.14681 1.17425 0.81366 0.74239 0.49837 0.86780 0.86856 0.91205 0.01787 0.06358 -0.07138 1.17435 0.81380 0.75305 0.39260 0.90023 0.87980 0.82354 -0.14521 -0.17892 0.00501 1.17452 0.81365 0.78997 0.33883 0.77503 0.83566 0.89459 0.14893 0.14230 0.07955 1.17456 0.81380 0.80315 0.24319 0.87827 0.80281 0.78994 0.08271 0.13157 0.07611 1.17427 0.81394 0.74527 0.56992 0.85623 0.85841 0.94202 0.22018 0.20245 0.20928 1.17425 0.81389 0.74241 0.58497 0.86714 0.86035 0.92974 0.20960 0.20920 0.15305 1.17430 0.81381 0.74745 0.57057 0.92457 0.89164 0.83180 0.14182 0.17882 0.24053 1.17433 0.81400 0.74760 0.55599 0.91924 0.88814 0.83143 0.10104 0.22986 0.22787 1.17438 0.81383 0.77330 0.32368 0.89144 0.87122 0.79713 0.09740 0.07109 0.00463 1.17434 0.81388 0.76544 0.31152 0.81321 0.80983 0.95137 0.07519 0.08486 -0.02647 1.17436 0.81384 0.76575 0.32526 0.95192 0.79927 0.81524 -0.01808 0.05874 0.12583 1.17435 0.81399 0.74989 0.55176 0.94267 0.86821 0.82396 0.09311 0.13171 0.19794 1.17435 0.81389 0.76501 0.33346 0.78092 0.89482 0.89222 0.00395 0.04472 0.12585 1.17442 0.81419 0.75248 0.59066 0.81833 0.84625 0.92382 0.08031 0.11271 0.14843 1.17419 0.81438 0.72783 0.67246 0.89559 0.90977 0.93096 0.16051 0.18293 0.21421 1.17434 0.81417 0.75486 0.67535 0.85976 0.81352 0.96965 0.13584 0.12030 0.18496 1.17433 0.81426 0.75164 0.68431 0.88669 0.94775 0.81421 0.15809 0.19190 0.11328 1.17433 0.81427 0.74865 0.69093 0.93811 0.78400 0.92722 0.18038 0.10235 0.17989 1.17433 0.81427 0.74875 0.68964 0.91936 0.97782 0.75214 0.16925 0.20870 0.08580 0.50175 0.22186 0.50318 0.22907 0.50078 0.22850 0.50517 0.22375 0.51321 0.20998 0.50835 0.19754 0.51310 0.20371 0.51921 0.23309 0.51409 0.23289 0.51141 0.26115 0.51556 0.26673 0.51013 0.25897 0.50866 0.23266 0.51089 0.26777 0.51489 0.24920 0.51489 0.24933 0.51788 0.25984 0.51505 0.24637 0.51584 0.24995 0.51601 0.25014 0.51794 0.25547 0.51374 0.23105 0.51681 0.25412 0.51386 0.23015 0.51835 0.25689 0.51690 0.25457 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O O O 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 -0.271558 -0.194088 -0.185296 -0.242691 -0.294175 -0.291366 -0.288506 -0.466581 -0.240367 0.513193 -0.576132 0.112853 0.581726 0.006955 0.203879 -0.591974 -0.544600 -0.515314 -0.489505 0.181901 0.226842 0.187860 -0.347587 0.170806 -0.261600 -0.682837 -0.502754 -0.536455 -0.540141 -0.540075 0.276385 0.267756 0.270718 0.271078 0.276810 0.294109 0.283193 0.247702 0.253025 0.227438 0.217704 0.230897 0.258681 0.221331 0.235907 0.235780 0.222286 0.238573 0.234210 0.233855 0.226593 0.255210 0.229062 0.255988 0.224762 0.228533 0.00000 -18.76066 -18.73599 -10.02669 -9.97948 -9.97451 -9.97444 -9.96053 -9.96012 -9.95689 -9.95604 -9.94693 -9.93983 -9.93949 -9.92891 -9.92483 -9.92187 -9.91938 -9.91078 -9.90909 -9.90897 -9.90745 -9.90646 -9.90496 -9.89909 -9.89343 -1.00564 -0.98205 -0.96519 -0.96297 -0.94294 -0.93118 -0.92889 -0.80004 -0.77880 -0.75430 -0.70633 -0.70292 -0.69188 -0.68740 -0.68357 -0.66006 -0.64202 -0.63411 -0.62705 -0.61547 -0.59624 -0.56809 -0.56091 -0.55714 -0.53817 -0.52031 -0.50383 -0.48711 -0.47468 -0.47323 -0.46417 -0.46099 -0.44606 -0.44156 -0.42947 -0.42281 -0.42100 -0.41367 -0.40934 -0.40786 -0.40548 -0.40209 -0.40002 -0.39799 -0.39118 -0.38715 -0.38525 -0.37960 -0.37818 -0.37570 -0.36748 -0.36709 -0.35672 -0.35511 -0.34729 -0.34520 -0.34106 -0.33602 -0.32958 -0.32672 -0.31917 -0.31206 -0.30431 -0.30300 -0.29934 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0.48708 0.49260 0.49707 0.51267 0.52055 0.52690 0.53490 0.54454 0.54983 0.55254 0.56991 0.57566 0.58795 0.59117 0.59981 0.60291 0.61037 0.61729 0.62367 0.63686 0.64688 0.67232 0.69096 0.70670 0.70807 0.72345 0.73075 0.74465 0.74844 0.76271 0.77637 0.78328 0.79732 0.80628 0.82176 0.82634 0.83098 0.83888 0.84901 0.85108 0.85531 0.85935 0.86619 0.87806 0.88245 0.88549 0.89943 0.90952 0.91550 0.92597 0.93029 0.94155 0.95735 0.95949 0.96826 0.98172 0.99143 0.99242 1.01014 1.01535 1.02320 1.03727 1.04224 1.04624 1.05060 1.06980 1.07389 1.08241 1.08449 1.08709 1.09017 1.09951 1.11292 1.11772 1.12262 1.12906 1.13947 1.14716 1.14854 1.15686 1.15928 1.17860 1.18007 1.18828 1.20210 1.21383 1.24241 1.24831 1.26864 1.27513 1.32354 1.34464 1.37745 1.42455 1.44053 1.47761 1.48778 1.52131 1.67787 1.72797 1.74786 1.75435 1.76706 1.78053 1.82174 22.27749 22.36648 22.44929 22.49020 22.51135 22.51204 22.51401 22.53548 22.54108 22.57055 22.60178 22.61068 22.61202 22.61523 22.63494 22.65262 22.70323 22.71127 22.72512 22.73928 22.75918 22.79418 22.81637 41.51693 41.54650 41.55158 41.56007 41.56220 41.56789 41.58665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V -18.80449 -18.80111 -18.79901 -18.78127 -18.78000 -18.76066 -18.73599 -10.02669 -9.97948 -9.97451 -9.97444 -9.96053 -9.96012 -9.95689 -9.95604 -9.94693 -9.93983 -9.93949 -9.92891 -9.92483 -9.92187 -9.91938 -9.91078 -9.90909 -9.90897 -9.90745 -9.90646 -9.90496 -9.89909 -9.89343 -1.00564 -0.98205 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13240 0.85927 0.94920 0.90515 1.16455 1.14800 1.10128 0.37904 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0.91495 0.16786 0.18473 0.19733 1.17438 0.81426 0.75266 0.67818 0.85804 0.81110 0.95573 0.14212 0.12522 0.18128 1.17436 0.81430 0.74878 0.69060 0.89285 0.95360 0.78585 0.16745 0.20188 0.10624 1.17438 0.81431 0.74650 0.69678 0.92397 0.82619 0.87548 0.17827 0.13106 0.16328 1.17438 0.81432 0.74666 0.69664 0.94078 0.96816 0.71692 0.18780 0.20502 0.07943 0.51156 0.21207 0.51031 0.22085 0.50583 0.22813 0.50605 0.22930 0.51132 0.21851 0.50774 0.19660 0.51035 0.21262 0.51582 0.24107 0.51154 0.23932 0.51029 0.25489 0.51618 0.26154 0.50852 0.26580 0.50795 0.23725 0.50698 0.27694 0.51203 0.25197 0.51210 0.25304 0.51389 0.26022 0.51325 0.24610 0.51098 0.25568 0.51114 0.25650 0.51258 0.26305 0.50976 0.23838 0.51407 0.25587 0.50943 0.23481 0.51277 0.26488 0.51411 0.25666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O O O 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 -0.279857 -0.231233 -0.216685 -0.269412 -0.289005 -0.304029 -0.299206 -0.434472 -0.251342 0.483660 -0.550667 0.149594 0.542334 0.015116 0.216795 -0.587745 -0.541965 -0.519282 -0.456736 0.203520 0.216128 0.207018 -0.349160 0.177496 -0.261490 -0.661595 -0.492963 -0.535905 -0.530220 -0.530096 0.276372 0.268845 0.266043 0.264646 0.270167 0.295658 0.277029 0.243117 0.249144 0.234826 0.222278 0.225678 0.254796 0.216076 0.236003 0.234852 0.225890 0.240655 0.233333 0.232362 0.224364 0.251867 0.230062 0.255759 0.222348 0.229234 0.00000 5.12560888e-02 5.81700437e-01 -1.44309779e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1303 1.4785 -3.6680 3.9569 -155.9422 -148.7359 -184.3834 -9.5573 18.7649 5.9329 7.0783 14.2846 -21.3629 -9.5573 18.7649 5.9329 -62.6864 71.9070 -21.8052 -52.9815 106.6715 38.8405 -3.8712 27.7211 -31.9949 -22.0514 -9157.8466 -5019.6840 -2586.8803 -285.7992 -218.5284 -128.7610 179.3660 -462.1606 -1.5871 -2148.3193 -1979.7072 -1213.5137 143.5229 -98.6061 -149.6102 0 -1416.7808511 8.858E-9 5.792E-5 5.2625247,10.6202439,-15.8827686,-7.1056408,13.9512208,4.4109508 C01 [X(C23H26O7)] 0.0512561 0.5817004 -1.4430978 @ -0.000002480 -0.000061686 -0.000048543 -0.000045944 0.000064915 0.000161752 -0.000059576 -0.000017144 0.000031626 0.000089579 0.000075908 0.000019348 -0.000052557 0.000075088 0.000044002 0.000011402 0.000033981 -0.000001063 0.000070545 0.000008592 0.000012360 -0.000012789 0.000047641 0.000081882 -0.000078909 0.000051432 0.000125042 0.000042915 0.000023452 -0.000109384 0.000058185 -0.000045851 0.000086171 -0.000025543 0.000029329 0.000189892 0.000005211 -0.000073819 -0.000026466 0.000041215 -0.000073520 -0.000428327 0.000103781 0.000144254 -0.000041028 -0.000054515 0.000046694 0.000010930 0.000011719 -0.000001026 -0.000035710 0.000067641 0.000027941 0.000027788 -0.000042997 0.000047968 0.000016365 -0.000043851 -0.000087831 0.000005698 0.000067012 -0.000047076 0.000012860 -0.000102128 0.000050253 -0.000038965 0.000021283 0.000071637 0.000037533 -0.000008721 -0.000133880 0.000013713 -0.000047832 0.000013159 0.000035384 -0.000014909 0.000148176 0.000039597 0.000001049 -0.000046615 0.000017274 -0.000014156 0.000011760 -0.000009940 -0.000000284 -0.000082981 -0.000058399 -0.000096713 -0.000030067 0.000021089 0.000003319 -0.000053296 -0.000058261 0.000039133 -0.000042906 -0.000025394 -0.000025003 -0.000001632 -0.000005451 -0.000032429 0.000007344 -0.000024356 -0.000010514 -0.000005538 -0.000000601 0.000040361 -0.000027176 -0.000003410 0.000001951 0.000011925 -0.000011735 0.000001621 0.000023966 -0.000007571 -0.000009612 0.000000751 -0.000004305 0.000007597 0.000014850 0.000002889 0.000022672 -0.000004165 -0.000012551 -0.000023495 -0.000026615 0.000004036 0.000020400 -0.000037602 -0.000018245 0.000039005 -0.000045158 0.000002069 -0.000006730 -0.000023624 -0.000007193 0.000015266 0.000005715 0.000016842 0.000008895 -0.000026042 0.000014699 0.000019380 -0.000009909 -0.000016939 0.000010821 0.000026964 -0.000002838 -0.000005075 -0.000010687 -0.000014794 -0.000004602 -0.000012263 0.000031914 -0.000005104 -0.000014546 0.000034175 -0.000002974 -0.000031019 0.000012400 0.000009537 0.000008579 -0.000035436 0.000010663 0.000004039 -0.000038012 -0.000012714 -0.000002637 -0.000024413 388.2418999999997 AuxInfo=1/0/N:26,30,29,28,27,25,19,23,18,11,17,16,13,12,10,9,14,24,22,21,20,8,15,2,3,7,6,5,4,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,24.1,25.1/rA:56OO1O1OOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s8;s2s11s12;s1s3s9;s10;s12;s13;s13;s4s16;s5s17s20;s6s18;s19;s7s22s23;s1;s25;s4;s5;s6;s7;s8;s9;s11;s11;s16;s17;s18;s19;s23;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000270571 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H26O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 388.2418999999997 0 1 AuxInfo=1/0/N:26,30,29,28,27,25,19,23,18,11,17,16,13,12,10,9,14,24,22,21,20,8,15,2,3,7,6,5,4,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,24.1,25.1/rA:56OO1O1OOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s8;s2s11s12;s1s3s9;s10;s12;s13;s13;s4s16;s5s17s20;s6s18;s19;s7s22s23;s1;s25;s4;s5;s6;s7;s8;s9;s11;s11;s16;s17;s18;s19;s23;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2064.inp" -scrdir="/scratch/" chk=000270571-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270571 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000075 0.060928 0.017894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.956046e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2979.4830293587 352 824 352 110 110 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 56 56 56 1.00e+00 60 F C23H26O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.2418999999997 AuxInfo=1/0/N:26,30,29,28,27,25,19,23,18,11,17,16,13,12,10,9,14,24,22,21,20,8,15,2,3,7,6,5,4,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,24.1,25.1/rA:56OO1O1OOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s8;s2s11s12;s1s3s9;s10;s12;s13;s13;s4s16;s5s17s20;s6s18;s19;s7s22s23;s1;s25;s4;s5;s6;s7;s8;s9;s11;s11;s16;s17;s18;s19;s23;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1715165 0.1064125 0.0833032 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= 27028 NPrTT= 138258 LenC2= 22070 LenP2D= 66146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.07D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 333 333 333 334 334 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1416.30503114034 -1416.22653561188 0.078495528459 -1416.58107728821 -0.354541676331 -1416.41354475764 0.167532530578 -1416.74087910622 -0.327334348585 -1416.77698254300 -0.036103436775 -1416.78008850858 -0.003105965578 -1416.78072173330 -0.000633224722 -1416.78078408641 -0.000062353114 -1416.78079442745 -0.000010341035 -1416.78077929920 0.000015128251 -1416.78078640602 -0.000007106829 -1416.78077944714 0.000006958886 -1416.78078914439 -0.000009697256 -1416.78078942559 -0.000000281192 -1416.78078943009 -0.000000004504 -1416.78078943047 -0.000000000379 -1416.78078943055 -0.000000000075 -1416.78078943053 0.000000000011 -1416.78078943 19 1.410051369658e+03 -9.269172946752e+03 3.462857758305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395182 IEndB= 395182 NGot= 939524096 MDV= 939269811 LenX= 939269811 LenY= 939145466 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523180 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= 680000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 6.41D+02 1.41D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 3.07D+02 2.38D+00. 168 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 8.87D-01 5.71D-02. 168 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 4.95D-04 1.48D-03. 118 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 6.02D-08 1.37D-05. 9 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 4.71D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 3.30D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 802 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.977 -24.562 283.946 -4.054 0.834 249.778 493.707 -60.677 490.775 15.174 4.117 566.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13811.700S 2018-03-16T22:18:01.000+01:00 -18.80448 -18.80110 -18.79902 -18.78126 -18.78000 -18.76066 -18.73599 -10.02669 -9.97948 -9.97451 -9.97444 -9.96052 -9.96012 -9.95689 -9.95604 -9.94694 -9.93983 -9.93948 -9.92889 -9.92483 -9.92186 -9.91938 -9.91080 -9.90910 -9.90897 -9.90744 -9.90646 -9.90495 -9.89908 -9.89343 -1.00564 -0.98205 -0.96519 -0.96296 -0.94294 -0.93117 -0.92889 -0.80004 -0.77880 -0.75430 -0.70633 -0.70293 -0.69188 -0.68740 -0.68357 -0.66006 -0.64202 -0.63411 -0.62705 -0.61547 -0.59624 -0.56808 -0.56091 -0.55714 -0.53817 -0.52031 -0.50383 -0.48711 -0.47468 -0.47322 -0.46417 -0.46098 -0.44606 -0.44156 -0.42946 -0.42281 -0.42100 -0.41366 -0.40934 -0.40786 -0.40548 -0.40209 -0.40002 -0.39799 -0.39118 -0.38714 -0.38525 -0.37960 -0.37818 -0.37570 -0.36748 -0.36710 -0.35672 -0.35511 -0.34729 -0.34520 -0.34106 -0.33602 -0.32957 -0.32672 -0.31917 -0.31206 -0.30431 -0.30300 -0.29934 -0.29552 -0.29151 -0.28986 -0.28143 -0.27360 -0.26629 -0.25604 -0.24907 -0.23131 -0.22641 -0.21523 -0.20809 -0.19832 -0.18834 -0.18620 -0.08169 -0.05292 -0.03938 -0.03633 -0.03168 0.00954 0.01980 0.03302 0.04971 0.05097 0.05678 0.07925 0.08445 0.08905 0.09459 0.09565 0.10037 0.10397 0.11114 0.11424 0.11517 0.12253 0.12896 0.13160 0.13587 0.14025 0.14620 0.14982 0.15268 0.15386 0.15916 0.16180 0.16322 0.16604 0.16761 0.17124 0.17317 0.17706 0.17799 0.17848 0.18011 0.18171 0.18550 0.18916 0.19352 0.19969 0.20326 0.20750 0.20913 0.21566 0.21902 0.21982 0.22428 0.23241 0.23458 0.23775 0.24203 0.24411 0.25078 0.25437 0.25840 0.25977 0.26517 0.27102 0.27672 0.27964 0.28398 0.28934 0.29442 0.29641 0.30062 0.30520 0.30679 0.31732 0.31943 0.32487 0.33013 0.33488 0.33836 0.34077 0.34689 0.35502 0.35524 0.35981 0.36306 0.37063 0.37914 0.38006 0.38572 0.39058 0.39697 0.40527 0.40909 0.41170 0.41290 0.41873 0.42372 0.42856 0.43352 0.43861 0.44021 0.45185 0.45704 0.46520 0.46792 0.47789 0.48211 0.48708 0.49261 0.49710 0.51269 0.52056 0.52691 0.53491 0.54457 0.54985 0.55253 0.56991 0.57565 0.58795 0.59120 0.59980 0.60293 0.61036 0.61731 0.62366 0.63691 0.64690 0.67233 0.69099 0.70671 0.70810 0.72347 0.73075 0.74463 0.74843 0.76271 0.77638 0.78328 0.79731 0.80628 0.82177 0.82634 0.83099 0.83888 0.84903 0.85109 0.85532 0.85935 0.86621 0.87804 0.88245 0.88549 0.89943 0.90952 0.91549 0.92599 0.93029 0.94154 0.95735 0.95949 0.96822 0.98172 0.99143 0.99242 1.01016 1.01539 1.02321 1.03727 1.04221 1.04625 1.05059 1.06981 1.07389 1.08241 1.08449 1.08710 1.09017 1.09954 1.11292 1.11775 1.12263 1.12906 1.13948 1.14717 1.14856 1.15685 1.15929 1.17858 1.18006 1.18829 1.20211 1.21380 1.24241 1.24833 1.26863 1.27514 1.32355 1.34463 1.37745 1.42455 1.44054 1.47762 1.48780 1.52131 1.67786 1.72797 1.74786 1.75437 1.76708 1.78055 1.82175 22.27749 22.36649 22.44930 22.49020 22.51135 22.51204 22.51401 22.53548 22.54108 22.57056 22.60178 22.61068 22.61203 22.61523 22.63495 22.65263 22.70324 22.71127 22.72512 22.73929 22.75918 22.79418 22.81637 41.51693 41.54650 41.55158 41.56008 41.56220 41.56789 41.58665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O O O 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 -0.279843 -0.231200 -0.216665 -0.269412 -0.289059 -0.304099 -0.299194 -0.434465 -0.250835 0.483638 -0.550695 0.149628 0.542101 0.014966 0.216545 -0.587808 -0.541963 -0.519180 -0.456666 0.203574 0.216159 0.207153 -0.349040 0.177349 -0.261411 -0.661622 -0.492929 -0.535750 -0.530164 -0.530111 0.276362 0.268792 0.266017 0.264629 0.270176 0.295634 0.276983 0.243138 0.249139 0.234807 0.222254 0.225664 0.254810 0.216066 0.235999 0.234842 0.225875 0.240616 0.233286 0.232331 0.224346 0.251843 0.230051 0.255753 0.222360 0.229224 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 28 29 30 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.279843 -0.231200 -0.216665 -0.269412 -0.289059 -0.304099 -0.299194 -0.158103 0.017957 0.483638 -0.020049 0.149628 0.542101 0.014966 0.216545 -0.317632 -0.246329 -0.242197 -0.213528 0.203574 0.216159 0.207153 -0.099901 0.177349 0.195649 0.034918 0.203788 0.170483 0.176076 0.177226 0.00000 1.45501149e-01 -6.84885544e-01 -1.39068713e+00 3.16976963e+02 -2.45619944e+01 2.83946273e+02 -4.05375506e+00 8.33931622e-01 2.49777910e+02 -33.3453 -7.3057 -3.0557 -0.0002 0.0006 0.0009 2.1335 11.6800 19.9146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.3402 11.4909 19.7429 24.4133 29.5968 32.8647 49.1378 62.3681 69.2151 81.0686 83.6442 104.9679 106.1523 115.1738 146.7350 153.6406 157.0172 160.6574 163.7627 178.1296 184.8683 194.3660 202.5931 216.1762 226.8203 238.8238 258.8025 266.5607 274.8458 298.3372 312.1049 327.1430 341.6357 347.3703 361.9125 381.6673 403.4273 424.8946 435.0464 458.0128 461.7507 490.4061 514.5327 530.7761 541.5082 557.4164 576.0260 594.4617 602.1545 632.8792 657.6130 668.2792 690.5387 708.0307 714.4083 734.9271 744.6804 754.6890 769.1839 783.2559 815.8756 832.0498 851.1494 867.8687 888.4133 896.7711 899.9327 912.6906 916.8513 930.9172 946.4746 957.2597 979.7925 984.5160 992.0770 1016.1007 1021.6330 1090.8171 1092.0408 1097.5966 1107.3838 1112.0567 1112.8502 1114.4863 1116.4597 1135.1293 1135.5260 1151.9744 1153.4088 1155.6284 1155.8416 1161.0259 1175.3836 1188.7985 1193.6963 1214.8426 1225.1813 1241.7099 1245.9051 1255.1536 1275.4385 1278.5599 1289.2880 1314.2568 1321.1905 1347.1202 1355.1434 1367.5961 1384.7813 1391.4115 1396.8334 1410.2979 1422.8312 1428.0091 1437.2699 1442.3137 1450.8857 1457.1048 1457.1336 1457.1827 1458.7435 1461.9152 1463.6495 1464.7641 1474.0546 1477.7868 1483.3602 1483.6633 1488.4668 1499.5179 1561.1344 1570.4824 1575.4649 1610.4534 1620.6153 1636.6680 2966.6332 2970.7620 2972.7851 2992.1536 2994.6360 3003.1872 3011.4435 3019.7865 3028.3723 3057.9244 3066.6010 3069.5110 3081.3954 3087.0777 3092.4493 3113.7060 3118.0885 3120.5966 3121.5978 3121.8762 3125.2778 3126.8233 3148.4828 3151.2384 3157.3964 3159.6991 2.9200 3.8000 4.2810 5.1696 4.6291 4.0859 5.1185 4.0926 5.5881 4.0571 3.6633 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