Gaussian 09 GINC-KIMIK2027 CBGUSER 000168724 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2555999999998 0 1 AuxInfo=1/0/N:11,12,6,7,26,24,25,18,22,23,19,16,8,20,15,13,10,21,17,14,4,5,9,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:54OO1CCCCCC3C3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s20;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22054.inp" -scrdir="/scratch/" chk=000168724.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168724 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 9 13 9 4 5 6 7 5 8 27 9 28 29 30 31 32 33 34 10 35 11 12 36 37 38 39 40 41 14 42 43 15 16 17 44 18 45 19 20 19 46 47 21 48 49 22 23 24 50 25 51 26 52 26 53 54 1.3611 1.4312 1.2227 1.4904 1.5005 1.4919 1.4927 1.4911 1.4753 1.0852 1.4742 1.0864 1.0955 1.0957 1.0954 1.0954 1.0955 1.0957 1.3469 1.0892 1.5025 1.5034 1.0937 1.0949 1.0949 1.095 1.0949 1.0949 1.5005 1.0967 1.0965 1.3905 1.3904 1.395 1.0872 1.395 1.0865 1.3949 1.4916 1.395 1.0861 1.0868 1.5154 1.0992 1.099 1.383 1.3832 1.395 1.0862 1.3949 1.086 1.3951 1.0861 1.3951 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 29 29 30 3 3 3 32 32 33 4 4 10 1 1 2 8 8 11 10 10 10 36 36 37 10 10 10 39 39 40 1 1 1 14 14 42 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 17 17 17 21 21 48 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 6 7 6 7 7 8 27 8 27 27 9 28 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 35 35 2 5 5 11 12 12 36 37 38 37 38 38 39 40 41 40 41 41 14 42 43 42 43 43 15 16 16 17 44 44 18 45 45 19 20 20 19 46 46 18 47 47 21 48 49 48 49 49 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 115.4038 116.781 120.368 119.1006 117.2983 113.497 119.7456 117.3256 117.8868 119.3085 112.8131 120.4147 116.9867 118.2042 118.114 113.3888 113.2093 110.3785 110.5446 106.909 107.6886 107.8949 110.6062 113.2069 110.328 107.8663 107.7861 106.8251 127.7143 115.0231 117.2579 126.9502 111.4649 121.5849 123.7875 121.1598 115.0528 112.9476 110.1178 110.1744 107.5155 107.5032 108.4312 112.3642 110.235 110.2381 107.6727 107.663 108.5405 109.0534 109.8448 108.7577 109.1642 110.7601 109.2489 119.6756 119.6752 120.6491 119.6644 120.4481 119.8853 119.6773 121.0524 119.2703 120.0189 120.0205 119.9605 120.0041 119.9992 119.9968 119.9862 120.8058 119.208 113.9306 109.918 109.9229 109.3972 109.3921 103.7918 119.1588 119.1247 121.7165 119.1483 121.4424 119.4093 119.1352 121.4154 119.4495 120.004 120.0107 119.9852 120.0185 119.996 119.9856 119.9776 120.0095 120.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 27 27 3 3 5 5 27 27 3 3 4 4 28 28 4 4 35 35 8 8 8 12 12 12 8 8 8 11 11 11 1 1 42 42 43 43 13 13 16 16 13 13 15 15 14 14 44 44 14 14 45 45 15 15 20 20 15 15 15 19 19 19 16 16 46 46 17 17 48 48 49 49 20 20 23 23 20 20 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 53 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 5 14 42 43 8 27 8 27 9 28 9 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 28 9 28 10 35 10 35 10 35 1 2 1 2 1 2 11 12 11 12 36 37 38 36 37 38 39 40 41 39 40 41 15 16 15 16 15 16 17 44 17 44 18 45 18 45 19 20 19 20 19 46 19 46 18 47 18 47 21 48 49 21 48 49 17 47 17 47 22 23 22 23 22 23 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 54 0.0038 179.98 179.9996 -60.4047 59.1141 -143.1617 -0.2291 1.2643 144.1968 1.1599 145.7971 -142.0423 2.595 -26.8437 92.9498 -147.7578 41.819 161.6125 -79.095 -173.6605 -53.867 65.4255 -79.4803 41.7065 161.3555 -148.773 -27.5862 92.0628 66.0263 -172.7869 -53.1379 139.178 -3.6884 -3.9638 -146.8303 86.4259 -94.3865 156.5147 -24.2978 -58.0574 121.1301 -94.303 85.6747 -24.6568 155.3209 119.8846 -60.1378 0.0008 179.9975 -179.171 0.8257 0.4493 -119.7597 120.6824 -179.5477 60.2433 -59.3146 0.125 -119.9761 120.216 -179.878 60.0209 -59.7869 45.0247 -134.9986 -74.9918 104.9849 164.6777 -15.3456 179.981 0.5296 0.0045 -179.4469 -179.9898 -0.0916 -0.0133 179.8849 0.0176 179.936 179.4721 -0.6095 -0.0001 179.9798 -179.9 0.0798 -0.0309 -179.9738 -179.9493 0.1078 -89.9197 146.9004 33.2574 89.9987 -33.1812 -146.8242 0.0221 179.9659 -179.9578 -0.014 89.9948 -89.9832 -146.5423 33.4797 -33.4707 146.5513 179.9907 -0.0509 -0.0319 179.9265 179.9957 -0.0517 0.0183 179.9709 0.0135 179.9424 -179.9457 -0.0169 0.0137 -179.9997 -179.9399 0.0468 0.0177 179.9803 -179.9112 0.0515 -0.0314 -179.9941 179.9819 0.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19247 LenP2D= 58266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.06D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 69 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00128 0.00174 0.00202 0.00302 0.00381 0.00520 0.00575 0.00739 0.00874 0.01401 0.01559 0.01700 0.01735 0.01870 0.02009 0.02099 0.02138 0.02156 0.02156 0.02159 0.02167 0.02179 0.02184 0.02189 0.02221 0.02232 0.02236 0.02287 0.02337 0.02388 0.02444 0.02605 0.02847 0.02928 0.03270 0.04185 0.04636 0.04746 0.05179 0.05695 0.05790 0.05961 0.06042 0.06320 0.06723 0.06908 0.07007 0.07238 0.07346 0.07786 0.09405 0.10316 0.10391 0.11546 0.12284 0.13514 0.13803 0.15141 0.15523 0.15728 0.15822 0.15890 0.15942 0.15977 0.15991 0.16001 0.16002 0.16008 0.16015 0.16017 0.16053 0.16066 0.16095 0.16110 0.16192 0.16245 0.16313 0.16347 0.16513 0.16862 0.17935 0.18326 0.20213 0.20365 0.22013 0.22038 0.22098 0.22882 0.23162 0.23517 0.23634 0.23934 0.23987 0.24383 0.24580 0.25528 0.26083 0.27039 0.29178 0.30916 0.31165 0.31831 0.32254 0.32701 0.32859 0.33439 0.33522 0.33627 0.33785 0.33838 0.34062 0.34164 0.34187 0.34202 0.34223 0.34224 0.34242 0.34250 0.34267 0.34298 0.34361 0.34452 0.34625 0.34744 0.34959 0.35075 0.35096 0.35188 0.35241 0.35263 0.35271 0.35274 0.35291 0.35306 0.35611 0.36184 0.36464 0.37802 0.39768 0.42356 0.42593 0.42872 0.43122 0.43793 0.45244 0.46351 0.46477 0.46901 0.47334 0.47419 0.48298 0.51674 0.55821 0.57473 0.92783 RFO step: Lambda=-4.07346108D-08. 1 2 3 0.00154813 0.00000111 0.00000000 0.00000061 0.00000002 0.00000002 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 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 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0.00047 0.00028 0.00026 0.00028 0.00025 0.00036 0.00034 -0.00016 -0.00006 -0.00013 -0.00003 0.00009 0.00017 0.00006 0.00015 0.00011 0.00015 0.00001 0.00004 0.00004 0.00003 -0.00005 -0.00005 -0.00001 0.00006 -0.00005 0.00002 -0.00107 -0.00107 -0.00104 -0.00103 -0.00104 -0.00100 -0.00006 -0.00014 -0.00006 -0.00013 0.00210 0.00230 0.00207 0.00227 0.00215 0.00235 0.00016 0.00017 -0.00004 -0.00003 -0.00019 -0.00028 0.00000 -0.00008 0.00005 0.00005 0.00004 0.00004 0.00002 -0.00002 0.00011 0.00006 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00005 0.00003 0.00000 2.65986 2.84964 2.37812 2.90865 2.95684 2.88599 2.88975 2.96095 2.80806 2.06833 2.80352 2.06914 2.08144 2.09120 2.09234 2.09115 2.08533 2.08980 2.58332 2.07897 2.86960 2.87243 2.08169 2.09451 2.09439 2.08613 2.09491 2.09507 2.85890 2.08550 2.08144 2.68211 2.67571 2.67280 2.07335 2.67146 2.07311 2.68376 2.88796 2.66630 2.07081 2.07221 2.88878 2.09441 2.09382 2.68281 2.67823 2.66775 2.07274 2.67301 2.07389 2.67473 2.07145 2.67034 2.07125 2.07088 2.02786 2.06129 2.09061 2.09642 2.01281 1.97724 2.16025 1.97369 2.09334 1.95508 2.02158 2.18233 1.99460 2.13613 2.03183 1.93687 1.95629 1.91364 1.93357 1.89316 1.88410 1.88101 1.92519 1.96927 1.92300 1.88172 1.88437 1.87757 2.21366 2.02397 2.04555 2.13814 1.97433 2.17050 2.17778 2.10554 1.99986 1.97943 1.93046 1.92674 1.88405 1.87991 1.85840 1.95391 1.93754 1.93853 1.88558 1.88549 1.85909 1.94533 1.87703 1.79768 1.95203 1.95177 1.93293 2.09905 2.10315 2.08098 2.11649 2.07188 2.09473 2.09534 2.09072 2.09712 2.07074 2.10570 2.10642 2.09747 2.09336 2.09236 2.10529 2.08351 2.09436 2.00674 1.90597 1.89290 1.89405 1.90716 1.85074 2.10783 2.10701 2.06803 2.10817 2.08106 2.09394 2.11051 2.08385 2.08882 2.09860 2.09155 2.09304 2.09595 2.09211 2.09512 2.08510 2.09901 2.09907 -0.04391 3.11907 -1.61362 0.53188 2.57428 -2.46505 0.13086 0.07071 2.66661 0.04483 2.53621 -2.42086 0.07051 -0.57202 1.53149 -2.67776 0.65931 2.76282 -1.44643 3.13772 -1.04196 1.03198 -1.44061 0.66503 2.76382 -2.64923 -0.54359 1.55521 1.12237 -3.05518 -0.95638 2.29409 -0.18499 -0.16378 -2.64286 2.64405 -0.50032 -2.37163 0.76718 0.06158 -3.08280 -0.91187 2.25158 0.35140 -2.76834 2.86197 -0.25777 0.00738 -3.13632 -3.13140 0.00808 0.01151 -2.10798 2.12291 -3.12809 1.03560 -1.01669 0.00152 -2.10726 2.11088 3.14121 1.03243 -1.03262 1.47891 -1.66081 -0.62307 2.52039 -2.80245 0.34102 -3.12899 -0.00110 0.01076 3.13865 3.13117 -0.00675 -0.00857 3.13669 -0.00448 -3.11923 -3.13219 0.03624 0.00029 3.14159 3.13820 -0.00369 -0.00400 3.12993 3.11074 -0.03852 -2.28860 1.86124 -0.14817 0.88039 -1.25295 3.02082 0.00610 -3.12778 -3.13520 0.01411 0.87726 -2.29169 3.01702 -0.15194 -1.25549 1.85874 3.10990 -0.03827 -0.00493 3.13008 -3.11057 0.02993 0.00427 -3.13841 0.00229 -3.13976 -3.13268 0.00846 -0.00095 -3.14133 -3.14146 0.00136 0.00112 3.14067 -3.14002 -0.00047 -0.00178 -3.14133 3.13859 -0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.007886 0.001548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.637715e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 9 13 9 4 5 6 7 5 8 27 9 28 29 30 31 32 33 34 10 35 11 12 36 37 38 39 40 41 14 42 43 15 16 17 44 18 45 19 20 19 46 47 21 48 49 22 23 24 50 25 51 26 52 26 53 54 1.4076 1.508 1.2585 1.5391 1.5648 1.5272 1.5292 1.5668 1.486 1.0945 1.4836 1.0949 1.1014 1.1066 1.1072 1.1066 1.1035 1.1059 1.367 1.1001 1.5185 1.52 1.1016 1.1084 1.1083 1.1039 1.1086 1.1087 1.5129 1.1036 1.1015 1.4193 1.4159 1.4144 1.0972 1.4137 1.097 1.4202 1.5282 1.4109 1.0958 1.0966 1.5287 1.1083 1.108 1.4197 1.4173 1.4117 1.0968 1.4145 1.0975 1.4154 1.0962 1.4131 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 29 29 30 3 3 3 32 32 33 4 4 10 1 1 2 8 8 11 10 10 10 36 36 37 10 10 10 39 39 40 1 1 1 14 14 42 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 17 17 17 21 21 48 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 6 7 6 7 7 8 27 8 27 27 9 28 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 35 35 2 5 5 11 12 12 36 37 38 37 38 38 39 40 41 40 41 41 14 42 43 42 43 43 15 16 16 17 44 44 18 45 45 19 20 20 19 46 46 18 47 47 21 48 49 48 49 49 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 116.1938 118.1085 119.7867 120.1162 115.3211 113.2854 123.7763 113.0829 119.9467 112.0138 115.8223 125.0367 114.2754 122.3923 116.4168 110.9796 112.089 109.6436 110.7856 108.4719 107.95 107.7708 110.3061 112.8338 110.1807 107.8122 107.9641 107.5755 126.8302 115.9675 117.2021 122.5074 113.1196 124.3608 124.7776 120.6397 114.5826 113.4124 110.6097 110.3919 107.9483 107.7103 106.4785 111.9524 111.0132 111.069 108.0367 108.0299 106.5165 111.4576 107.5437 102.9989 111.8488 111.8232 110.752 120.2676 120.5017 119.2306 121.2657 118.7083 120.0213 120.0554 119.7916 120.1527 118.6455 120.653 120.6835 120.176 119.9372 119.8868 120.6236 119.3747 120.0002 114.9813 109.2054 108.4588 108.5183 109.2675 106.0392 120.7736 120.7194 118.4887 120.7896 119.2358 119.9735 120.9235 119.3957 119.6808 120.2407 119.8366 119.9226 120.0895 119.8696 120.0409 119.4674 120.265 120.2675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 27 27 3 3 5 5 27 27 3 3 4 4 28 28 4 4 35 35 8 8 8 12 12 12 8 8 8 11 11 11 1 1 42 42 43 43 13 13 16 16 13 13 15 15 14 14 44 44 14 14 45 45 15 15 20 20 15 15 15 19 19 19 16 16 46 46 17 17 48 48 49 49 20 20 23 23 20 20 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 5 14 42 43 8 27 8 27 9 28 9 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 28 9 28 10 35 10 35 10 35 1 2 1 2 1 2 11 12 11 12 36 37 38 36 37 38 39 40 41 39 40 41 15 16 15 16 15 16 17 44 17 44 18 45 18 45 19 20 19 20 19 46 19 46 18 47 18 47 21 48 49 21 48 49 17 47 17 47 22 23 22 23 22 23 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 -2.4724 178.7486 -92.4803 30.4515 147.4754 -141.2282 7.4969 4.0709 152.796 2.5631 145.3048 -138.7 4.0417 -32.7321 87.7936 -153.3826 37.817 158.3427 -82.8335 179.8081 -59.6662 59.1576 -82.5797 38.0645 158.3179 -151.8245 -31.1803 89.0731 64.2809 -175.0748 -54.8215 131.4425 -10.6138 -9.3766 -151.4328 151.5691 -28.5931 -135.7946 44.0432 3.6123 -176.5499 -52.2529 128.9945 20.1208 -158.6318 163.9795 -14.7731 0.4204 -179.7009 -179.4156 0.4631 0.6578 -120.7821 121.63 -179.2274 59.3327 -58.2552 0.0613 -120.7651 120.918 179.9517 59.1253 -59.1916 84.7189 -95.1722 -35.7151 144.3937 -160.5892 19.5196 -179.2685 -0.0595 0.624 179.833 179.3976 -0.3969 -0.4947 179.7108 -0.2632 -178.7271 -179.4618 2.0742 0.0146 179.9978 179.8084 -0.2085 -0.2282 179.328 178.2353 -2.2085 -131.066 106.703 -8.43 50.5014 -71.7295 173.1374 0.3529 -179.2006 -179.6303 0.8162 50.1432 -131.436 172.7438 -8.8354 -72.0577 106.363 178.1749 -2.2024 -0.2804 179.3423 -178.2116 1.7309 0.2445 -179.813 0.1281 -179.8978 -179.4918 0.4823 -0.0559 -179.9835 -179.9983 0.0741 0.0658 179.9466 -179.9082 -0.0274 -0.1016 -179.9824 179.8259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2555999999998 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -1.4491 1.9420 -0.6127 2.4993 -148.7213 -154.0574 -152.0608 14.6074 -3.8388 -0.0616 2.8919 -2.4442 -0.4476 14.6074 -3.8388 -0.0616 -117.8874 9.7506 12.9853 -53.4165 27.3278 20.3698 2.6893 -19.6286 35.0870 -1.2211 -8414.3837 -5456.6054 -924.9431 105.0765 -78.9009 100.0635 -33.0053 60.9216 -22.3342 -2523.5703 -1590.1298 -1058.6411 39.8088 -127.1622 -18.6420 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2555999999998 AuxInfo=1/0/N:11,12,6,7,26,24,25,18,22,23,19,16,8,20,15,13,10,21,17,14,4,5,9,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:54OO1CCCCCC3C3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s20;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3684735 0.0827988 0.0742151 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= 307 307 307 307 307 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 18004 LenP2D= 54153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.76D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 298 298 298 298 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1079.72357528268 -1079.83451850810 -0.110943225423 -1080.11482068760 -0.280302179498 -1078.53748008703 1.577340600568 -1080.10055117332 -1.563071086296 -1080.28093438390 -0.180383210577 -1080.28137189418 -0.000437510280 -1080.28212974121 -0.000757847029 -1080.28222348431 -0.000093743098 -1080.28223063906 -0.000007154749 -1080.28256423140 -0.000333592343 -1080.28257976099 -0.000015529588 -1080.28257848766 0.000001273326 -1080.28257992374 -0.000001436080 -1080.28257997056 -0.000000046819 -1080.28257997216 -0.000000001596 -1080.28257997229 -0.000000000135 -1080.28257997234 -0.000000000045 -1080.28257997 18 1.076623252029e+03 -7.011946755240e+03 2.605587954463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. -5.70132423e-01 7.64033130e-01 -2.41066482e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 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 -0.008915701 0.014166527 -0.001231602 0.010687131 -0.052467164 -0.002424604 0.016565608 -0.001893990 -0.021004559 -0.016686416 0.036198481 0.011658896 -0.014076601 -0.013439244 0.016090586 0.000399751 -0.007922205 -0.013769723 0.012849206 0.004689047 0.001682835 -0.000000497 -0.000831627 0.012161358 0.018987773 0.036972630 0.004835408 -0.000876294 0.004790001 -0.001565820 -0.000101026 -0.005077678 -0.001428899 0.000120097 -0.002416664 0.002119259 -0.018656749 -0.021352804 -0.000051133 0.020335533 -0.001771274 0.004027329 -0.000867402 0.002908397 -0.004811892 -0.004250184 -0.009144550 0.007610074 -0.001677081 0.005782576 -0.006665766 -0.008241246 -0.005477254 0.005000550 -0.009010503 -0.004301488 0.005607309 -0.006878788 0.006550348 -0.017569681 -0.000567181 -0.032013446 -0.019400771 0.014496134 0.011875068 0.000740082 -0.014069771 0.006656773 0.009764666 0.010688699 0.007174413 0.000115485 -0.010793552 0.003567974 0.007063039 0.000142991 0.011653646 0.006361847 -0.005232819 -0.007269304 -0.003407247 0.004054021 -0.000125792 0.004177821 -0.005938746 -0.002937512 0.000518890 0.001275159 0.004918018 -0.005272698 0.004208670 -0.005579523 -0.003440777 0.001083586 0.006531213 -0.003581208 -0.000616741 0.002959240 0.004704614 0.005335366 -0.004295578 -0.002940463 0.002030365 -0.000126400 0.008439470 -0.000080969 -0.005691254 -0.003168544 0.003972887 0.006927020 -0.003918289 -0.005986862 0.007024156 -0.001745054 0.000989876 -0.002776108 0.005057201 -0.005440620 0.007480624 0.000548642 0.004473855 0.007745413 -0.001871723 0.006573194 -0.005189680 -0.004355583 0.001776073 -0.006449168 0.001535993 0.004345836 0.003109616 -0.002120688 0.003975546 -0.004477220 0.003655738 -0.004251593 -0.003589169 0.003602354 -0.005900539 0.002880740 -0.001586126 -0.006138349 -0.001024727 0.001460306 0.005920159 0.001082107 -0.002494142 0.004370826 -0.003630977 -0.004041243 -0.004534088 -0.005163946 -0.001365790 0.005703113 0.004324509 0.000045405 -0.005503716 0.002476674 0.003487543 -0.000067419 0.005990537 0.003161326 0.052467164 0.009612317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1080.32011779017 -1080.32011509203 0.000002698138 -1080.32017150667 -0.000056414641 -1080.32017669070 -0.000005184033 -1080.32017488572 0.000001804980 -1080.32017954867 -0.000004662944 -1080.32017960513 -0.000000056458 -1080.32017960697 -0.000000001845 -1080.32017960722 -0.000000000245 -1080.32017960722 -0.000000000008 -1080.32017960730 -0.000000000076 -1080.32017961 11 1.074641079438e+03 -6.815458229797e+03 2.508771646669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797196 -18.749216 -10.020785 -9.953217 -9.929714 -9.916072 -9.915743 -9.915591 -9.913856 -9.912063 -9.907527 -9.907420 -9.907108 -9.904439 -9.904278 -9.903898 -9.903774 -9.903274 -9.902295 -9.900938 -9.900218 -9.892486 -9.890055 -9.887504 -9.886715 -9.881538 -0.993763 -0.917044 -0.801578 -0.785077 -0.772694 -0.728164 -0.720237 -0.697275 -0.673093 -0.670196 -0.666818 -0.643562 -0.623113 -0.621012 -0.618527 -0.613419 -0.573660 -0.545176 -0.540438 -0.536814 -0.516586 -0.501028 -0.486722 -0.468253 -0.458746 -0.451402 -0.437354 -0.426218 -0.418981 -0.414588 -0.408043 -0.403716 -0.398802 -0.395604 -0.388312 -0.381030 -0.378673 -0.373625 -0.370638 -0.368477 -0.361919 -0.358496 -0.353050 -0.347560 -0.345127 -0.339157 -0.336827 -0.333275 -0.324190 -0.322996 -0.319062 -0.316265 -0.312449 -0.309314 -0.298617 -0.296981 -0.294278 -0.289001 -0.283404 -0.279511 -0.249114 -0.242149 -0.228110 -0.225030 -0.222949 -0.219394 -0.210434 -0.188373 -0.050796 -0.044498 -0.040438 -0.036005 -0.029612 -0.005077 0.055061 0.081546 0.083021 0.089033 0.091837 0.096560 0.098392 0.101571 0.103355 0.108657 0.111993 0.113437 0.118320 0.125398 0.127485 0.129558 0.132298 0.136993 0.139840 0.143200 0.145885 0.146599 0.151047 0.154122 0.162037 0.162194 0.166053 0.170440 0.171153 0.175005 0.178827 0.184799 0.190319 0.191694 0.197370 0.199426 0.204733 0.207508 0.210036 0.212680 0.218078 0.229771 0.230102 0.233932 0.238281 0.238983 0.242256 0.249256 0.251665 0.255798 0.264114 0.268534 0.272153 0.280233 0.283711 0.284672 0.288303 0.293283 0.293820 0.303840 0.309064 0.319201 0.322990 0.326964 0.333551 0.335187 0.336794 0.343297 0.347339 0.354005 0.356396 0.360083 0.365120 0.366581 0.370263 0.373688 0.375713 0.376836 0.378164 0.387359 0.390107 0.396418 0.401887 0.407580 0.410681 0.413641 0.418425 0.421052 0.424719 0.430608 0.433519 0.435860 0.437989 0.442295 0.447804 0.455463 0.456453 0.472339 0.483119 0.487917 0.492243 0.501354 0.502715 0.507643 0.519493 0.524121 0.528687 0.539925 0.544433 0.547407 0.554513 0.566315 0.591364 0.597022 0.613120 0.617771 0.631412 0.635679 0.638741 0.641149 0.652859 0.662081 0.666795 0.674245 0.692867 0.709287 0.728394 0.736834 0.755750 0.773108 0.776226 0.795999 0.802149 0.827961 0.842464 0.850880 0.863749 0.868097 0.871535 0.897923 0.907940 0.915385 0.917050 0.934657 0.939913 0.945551 0.953267 0.965209 0.972437 0.991020 1.001867 1.009324 1.018581 1.040273 1.042383 1.054979 1.060017 1.065662 1.068741 1.087564 1.091203 1.104519 1.118240 1.123893 1.132244 1.140529 1.147079 1.155331 1.167055 1.176399 1.178866 1.187784 1.210218 1.218444 1.238417 1.258742 1.270924 1.280322 1.306215 1.324253 1.348055 1.362285 1.380411 1.406764 1.424667 1.440332 1.491011 1.491980 1.719348 1.789073 22.293891 22.352083 22.371747 22.446501 22.532776 22.539123 22.542202 22.558079 22.567977 22.605010 22.612704 22.639041 22.641171 22.648503 22.659354 22.664357 22.673305 22.677634 22.679744 22.697961 22.723020 22.773048 22.779580 22.792133 41.528968 41.573840 29.115685 29.117009 15.957010 15.957736 15.959321 15.955139 15.954907 15.955409 15.955882 15.956019 15.957641 15.954903 15.955525 15.955964 15.955640 15.955820 15.954529 15.956343 15.955016 15.953231 15.954648 15.955198 15.956474 15.956134 15.956402 15.956144 2.472902 2.806074 1.439422 1.477511 1.493758 1.459428 1.524251 1.583439 1.616154 1.613996 1.455845 1.596253 1.402313 1.408216 1.448567 1.551735 1.610754 1.433589 1.445387 1.510423 1.504920 1.446404 1.477283 1.276734 1.058899 1.061242 1.285808 1.277229 1.226563 1.349662 1.309582 1.155093 1.311147 1.746520 1.461049 0.913046 1.297473 1.144333 1.190765 1.235062 1.216306 1.352441 1.131479 1.386258 1.290538 1.189930 1.004423 1.118460 1.118136 1.129440 1.261406 1.282769 1.417345 1.224144 1.353868 1.466618 1.558174 1.492305 1.474048 1.325313 2.139389 1.687983 1.450799 1.231500 1.199950 1.873494 1.266154 1.425314 1.615621 2.009848 1.395163 1.396691 1.433293 1.604643 2.002731 1.040330 1.169176 1.352848 1.314997 1.112347 1.371313 1.265701 1.363039 1.183096 1.188085 1.253022 1.319637 1.135607 1.060537 1.102190 1.127333 1.188597 1.202007 1.399987 1.239849 1.156300 1.261090 1.195313 0.988755 1.225445 1.206898 1.329450 1.226461 1.362589 1.067129 1.232585 1.265394 1.146014 1.470746 1.255081 1.550090 1.122492 1.294758 1.219058 1.047742 1.273624 1.398373 1.388743 1.241503 1.119002 1.400350 1.425444 1.270430 1.581731 1.277391 1.371192 1.425619 1.378775 1.332736 1.564768 1.419668 1.349939 1.411375 1.460930 1.577911 1.992340 1.523796 1.670364 1.721490 1.208991 1.200684 1.667598 1.584659 1.898304 1.900638 1.911493 1.897317 1.847189 1.732003 1.988466 1.994553 2.011390 1.733503 1.809809 1.746868 1.926977 1.633214 1.552385 1.995305 1.983119 2.128273 2.085253 1.914647 1.886257 1.977009 1.896570 1.990916 2.168561 1.958594 1.871818 2.157074 2.037361 1.964891 1.971338 1.835398 2.302583 2.521778 2.454405 2.006457 2.132503 1.971273 2.035262 2.073763 2.199906 2.089363 1.852911 1.996485 2.202814 2.199461 2.393642 3.013704 2.236552 2.564387 2.477576 2.205542 2.146037 1.984854 2.000403 2.150193 2.639190 2.281472 2.225402 2.274575 2.293552 2.333654 2.647052 2.219663 2.749128 2.764745 2.361823 2.742619 3.004129 2.968635 2.748267 2.997969 2.853285 2.972621 2.891211 3.017245 3.082076 2.991560 2.908605 2.960084 2.937759 2.906389 3.024496 2.850119 2.929090 2.704203 2.887398 2.898317 2.826730 2.901581 2.748665 2.776486 2.776682 2.570015 2.665837 2.698007 2.662753 2.835109 2.734050 2.708008 2.782594 2.613933 2.731510 2.807916 2.790172 2.726479 2.690981 2.855854 2.787197 2.691727 2.632497 2.741113 2.860599 2.806063 2.816513 2.991028 2.913393 2.985094 2.924981 5.108088 5.322140 57.410017 57.419446 57.406545 57.406444 57.413555 57.412050 57.410284 57.406023 57.409405 57.390657 57.395474 57.399361 57.399019 57.391631 57.398946 57.388245 57.388117 57.383641 57.389728 57.391593 57.395124 57.396450 57.381020 57.383756 105.848157 105.839781 1.074641079438D+03 PT57132.600S Fri Sep 8 18:21:14 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13233 0.85927 0.95093 0.87951 1.03675 1.16051 1.25672 0.16814 0.32847 0.45309 1.13247 0.85919 0.97397 0.84312 1.23904 1.14717 1.01438 0.39178 0.24867 0.37111 1.17420 0.81404 0.74282 0.37877 0.88858 0.89366 0.86027 -0.10427 0.06861 -0.10341 1.17411 0.81408 0.73474 0.52074 0.90999 0.87938 0.92108 0.10953 0.07575 0.14381 1.17407 0.81409 0.73189 0.54098 0.94405 0.86281 0.91845 0.19287 0.07458 0.15634 1.17418 0.81423 0.72690 0.70296 0.92919 0.92517 0.88882 0.23542 0.21525 0.15497 1.17419 0.81424 0.72658 0.70673 0.88768 0.91957 0.93388 0.16316 0.20409 0.23942 1.17438 0.81394 0.75120 0.50174 0.79541 0.91638 0.90864 0.27332 0.01144 0.20224 1.17451 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 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 -0.225717 -0.220898 0.386740 -0.283216 -0.410129 -0.767106 -0.769532 -0.348688 0.178681 0.408727 -0.822299 -0.796435 -0.430419 0.481922 -0.521770 -0.484733 0.549843 -0.226072 -0.414834 -0.776472 0.524675 -0.388412 -0.400598 -0.229627 -0.236903 -0.249038 0.280903 0.283537 0.216727 0.216628 0.231419 0.218413 0.230593 0.221970 0.219979 0.248179 0.222930 0.216819 0.233767 0.216254 0.216942 0.235883 0.234989 0.235821 0.244216 0.230860 0.234862 0.218815 0.218346 0.227936 0.233889 0.220546 0.229195 0.231894 0.00000 -9.91607 -9.91574 -9.91559 -9.91386 -9.91206 -9.90753 -9.90742 -9.90711 -9.90444 -9.90428 -9.90390 -9.90377 -9.90327 -9.90229 -9.90094 -9.90022 -9.89249 -9.89006 -9.88750 -9.88671 -9.88154 -0.99376 -0.91704 -0.80158 -0.78508 -0.77269 -0.72816 -0.72024 -0.69727 -0.67309 -0.67020 -0.66682 -0.64356 -0.62311 -0.62101 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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 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 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 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 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0.224560 0.227301 0.00000 -9.57360241e-02 6.71766726e-01 6.45061931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2433 1.7075 1.6396 2.3797 -140.3956 -152.8138 -148.9540 7.3638 7.7662 -4.4273 6.9922 -5.4260 -1.5662 7.3638 7.7662 -4.4273 13.2252 -41.4140 153.3421 -13.2205 0.3692 21.1366 -3.9994 -11.4314 21.2026 -8.3852 -12502.4361 -2372.8096 -4484.1833 -893.2006 -2139.4290 -1114.4123 32.3735 -2524.9831 37.5172 -2578.7907 -2604.4166 -1066.7414 32.1715 -753.1239 -370.6872 0 -1080.3201796 4.222E-9 1.544E-5 5.1985395,-4.0341066,-1.1644329,5.4748022,5.773998,-3.2916123 C01 [X(C24H28O2)] -0.095736 0.6717667 0.6450619 @ 0.000012665 -0.000025804 -0.000001637 0.000006630 -0.000008006 0.000021583 0.000027635 -0.000057795 -0.000044700 0.000035935 0.000021176 0.000078148 -0.000043350 0.000045496 -0.000026387 -0.000022532 0.000010133 0.000007768 0.000008866 0.000023658 -0.000014150 -0.000012736 -0.000016085 -0.000024386 -0.000018676 0.000012203 0.000013786 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0.000001100 0.000000047 0.000004125 -0.000007481 0.000000361 0.000004049 0.000002874 -0.000002752 -0.000001498 -0.000000348 -0.000000131 0.000001299 -0.000008070 -0.000000925 -0.000004467 -0.000005075 -0.000017015 -0.000004600 -0.000002582 0.000007538 -0.000000950 -0.000010064 -0.000008263 -0.000001351 0.000003569 0.000006513 0.000006109 -0.000005657 -0.000002916 0.000003680 -0.000006705 -0.000002312 -0.000002026 0.000007677 0.000001946 -0.000001481 -0.000003312 -0.000005433 0.000003406 0.000014873 0.000005864 -0.000002175 0.000000937 0.000002037 0.000000028 -0.000001694 -0.000001768 -0.000006834 -0.000004546 0.000002035 -0.000005559 0.000003633 0.000003500 -0.000005356 -0.000000315 320.2555999999998 AuxInfo=1/0/N:11,12,6,7,26,24,25,18,22,23,19,16,8,20,15,13,10,21,17,14,4,5,9,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:54OO1CCCCCC3C3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s20;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000168724 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2555999999998 0 1 AuxInfo=1/0/N:11,12,6,7,26,24,25,18,22,23,19,16,8,20,15,13,10,21,17,14,4,5,9,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:54OO1CCCCCC3C3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s20;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25148.inp" -scrdir="/scratch/" chk=000168724-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 000168724 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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| 0.000209 0.000053 0.125813 0.023526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.650294e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.7253396603 316 736 316 94 94 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 54 54 54 1.00e+00 60 F C24H28O2 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 0 320.2555999999998 AuxInfo=1/0/N:11,12,6,7,26,24,25,18,22,23,19,16,8,20,15,13,10,21,17,14,4,5,9,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:54OO1CCCCCC3C3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s20;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3684735 0.0827988 0.0742151 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= 22578 NPrTT= 114156 LenC2= 18004 LenP2D= 54153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.76D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 298 298 299 299 299 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1079.81898591009 -1079.88941917508 -0.070433264996 -1080.11452920910 -0.225110034024 -1079.09277134193 1.021757867176 -1080.22930291422 -1.136531572294 -1080.31662377956 -0.087320865336 -1080.31963191104 -0.003008131479 -1080.31998611210 -0.000354201066 -1080.32006715553 -0.000081043428 -1080.32001477965 0.000052375886 -1080.32001943107 -0.000004651424 -1080.32001719068 0.000002240384 -1080.32002512884 -0.000007938159 -1080.32002563542 -0.000000506577 -1080.32002564256 -0.000000007144 -1080.32002564280 -0.000000000234 -1080.32002564292 -0.000000000119 -1080.32002564288 0.000000000034 -1080.32002564 18 1.074641990879e+03 -6.815459765287e+03 2.508772409104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523236 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= 660000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 5.71D+02 8.16D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.59D+02 2.04D+00. 162 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 3.42D-01 4.46D-02. 162 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 8.80D-05 6.56D-04. 90 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.29D-08 1.29D-05. 4 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.65D-12 7.64D-08. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 1.49D-15 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 745 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.246 22.023 239.457 5.386 -1.845 204.838 578.485 51.353 403.944 28.983 -5.025 418.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8980.700S Fri Sep 8 18:59:00 2017 -18.79718 -18.74922 -10.02078 -9.95321 -9.92972 -9.91607 -9.91571 -9.91557 -9.91384 -9.91207 -9.90750 -9.90741 -9.90710 -9.90443 -9.90427 -9.90389 -9.90376 -9.90326 -9.90228 -9.90091 -9.90020 -9.89246 -9.89006 -9.88751 -9.88671 -9.88155 -0.99377 -0.91705 -0.80158 -0.78506 -0.77268 -0.72816 -0.72023 -0.69727 -0.67309 -0.67019 -0.66682 -0.64356 -0.62311 -0.62101 -0.61853 -0.61341 -0.57366 -0.54517 -0.54043 -0.53681 -0.51658 -0.50103 -0.48672 -0.46825 -0.45873 -0.45139 -0.43735 -0.42622 -0.41898 -0.41458 -0.40803 -0.40372 -0.39880 -0.39560 -0.38831 -0.38103 -0.37868 -0.37363 -0.37063 -0.36847 -0.36191 -0.35849 -0.35305 -0.34756 -0.34513 -0.33916 -0.33683 -0.33328 -0.32419 -0.32298 -0.31906 -0.31626 -0.31244 -0.30931 -0.29861 -0.29697 -0.29427 -0.28900 -0.28340 -0.27951 -0.24911 -0.24215 -0.22811 -0.22503 -0.22294 -0.21939 -0.21043 -0.18836 -0.05078 -0.04450 -0.04043 -0.03600 -0.02961 -0.00508 0.05507 0.08155 0.08302 0.08904 0.09185 0.09657 0.09840 0.10157 0.10337 0.10865 0.11199 0.11345 0.11831 0.12540 0.12749 0.12955 0.13230 0.13700 0.13984 0.14321 0.14589 0.14660 0.15105 0.15412 0.16203 0.16220 0.16605 0.17044 0.17116 0.17502 0.17882 0.18480 0.19034 0.19168 0.19738 0.19942 0.20474 0.20750 0.21004 0.21268 0.21808 0.22977 0.23010 0.23393 0.23828 0.23896 0.24225 0.24927 0.25167 0.25581 0.26414 0.26855 0.27217 0.28026 0.28374 0.28472 0.28833 0.29331 0.29383 0.30385 0.30907 0.31921 0.32300 0.32698 0.33357 0.33518 0.33679 0.34331 0.34734 0.35404 0.35640 0.36009 0.36513 0.36658 0.37028 0.37369 0.37572 0.37686 0.37822 0.38746 0.39016 0.39645 0.40198 0.40761 0.41071 0.41366 0.41844 0.42108 0.42478 0.43063 0.43358 0.43591 0.43801 0.44232 0.44785 0.45553 0.45644 0.47241 0.48313 0.48793 0.49225 0.50141 0.50273 0.50767 0.51952 0.52414 0.52872 0.53997 0.54443 0.54742 0.55453 0.56643 0.59140 0.59707 0.61312 0.61780 0.63142 0.63569 0.63878 0.64116 0.65284 0.66212 0.66676 0.67425 0.69286 0.70928 0.72841 0.73683 0.75574 0.77312 0.77624 0.79603 0.80219 0.82797 0.84247 0.85091 0.86375 0.86810 0.87153 0.89794 0.90795 0.91538 0.91706 0.93466 0.93993 0.94554 0.95328 0.96522 0.97243 0.99102 1.00186 1.00933 1.01858 1.04029 1.04238 1.05500 1.06002 1.06566 1.06874 1.08756 1.09122 1.10453 1.11824 1.12392 1.13226 1.14053 1.14709 1.15534 1.16704 1.17639 1.17887 1.18779 1.21021 1.21846 1.23842 1.25876 1.27093 1.28033 1.30622 1.32426 1.34806 1.36230 1.38041 1.40676 1.42471 1.44033 1.49103 1.49200 1.71933 1.78911 22.29391 22.35209 22.37176 22.44651 22.53277 22.53913 22.54222 22.55809 22.56799 22.60501 22.61271 22.63904 22.64118 22.64850 22.65936 22.66436 22.67331 22.67763 22.67975 22.69798 22.72304 22.77306 22.77959 22.79215 41.52898 41.57384 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 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 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 -0.284631 -0.270670 0.309426 -0.260572 -0.371011 -0.739321 -0.735026 -0.267421 0.271429 0.361858 -0.795189 -0.791541 -0.493294 0.486586 -0.594777 -0.429824 0.508196 -0.223114 -0.378610 -0.712160 0.498202 -0.373441 -0.453442 -0.224322 -0.220765 -0.249779 0.257474 0.259629 0.257221 0.210802 0.207244 0.220525 0.213944 0.222578 0.195945 0.233636 0.219405 0.221370 0.227833 0.217899 0.216336 0.243473 0.218501 0.277362 0.235458 0.225442 0.246038 0.223797 0.235609 0.238751 0.231581 0.223495 0.224563 0.227299 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 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 C -0.284631 -0.270670 0.309426 -0.003097 -0.111382 -0.064054 -0.077980 -0.071476 0.271429 0.361858 -0.120777 -0.129473 -0.031320 0.486586 -0.317416 -0.194366 0.508196 0.002328 -0.132571 -0.252754 0.498202 -0.134689 -0.221861 -0.000826 0.003797 -0.022480 0.00000 -2.67503205e-01 4.65679171e-02 -8.96083206e-01 3.62245840e+02 2.20225941e+01 2.39457472e+02 5.38580140e+00 -1.84515566e+00 2.04838087e+02 -9.4529 -7.5215 -5.2590 -2.4306 -0.0011 -0.0007 0.0006 6.3179 16.4556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.2819 5.1510 16.3134 21.3819 25.7303 29.6437 54.1104 67.6008 73.7721 97.9979 108.5260 128.3011 132.8831 167.2203 171.4211 187.3977 188.0596 206.6172 215.5039 226.7941 239.9702 272.8303 277.3069 307.6564 311.9210 319.9628 351.0357 364.7941 391.2029 403.9535 413.3854 430.4903 437.4375 457.3209 466.2487 501.2285 510.4924 517.7343 552.2177 585.2558 612.7375 619.0483 648.0369 685.8166 704.2905 706.5642 720.8205 733.0174 754.5902 767.7040 801.5582 816.5302 821.9329 837.0892 854.0792 861.6589 894.1152 898.0198 913.0056 926.7415 936.5871 942.3877 948.5586 958.0017 959.8476 976.1780 976.6995 987.1027 990.3362 990.8894 991.4419 993.7562 996.1275 1002.1002 1026.8862 1040.2537 1048.4720 1072.9079 1080.9710 1081.4941 1097.9031 1123.2103 1153.0841 1167.5663 1170.9352 1179.2259 1182.9585 1185.8510 1188.7531 1208.4155 1223.3303 1234.2476 1241.7996 1258.8664 1281.6683 1288.2218 1320.6550 1322.7656 1336.3638 1348.6828 1357.7416 1381.0104 1386.5689 1387.6788 1389.6323 1398.9085 1400.7141 1408.1339 1439.6433 1440.5533 1454.4655 1459.6079 1461.1476 1463.5788 1466.2237 1470.5895 1471.0532 1475.7659 1481.7954 1483.8644 1484.4775 1488.6368 1592.2786 1599.2049 1610.8056 1613.3597 1617.4994 1686.0000 2955.7363 2964.0250 2972.7806 2974.0266 2977.2171 3021.0499 3026.4469 3031.0051 3034.8338 3053.9831 3064.1160 3076.0631 3081.3487 3090.5264 3095.7356 3105.1030 3108.7718 3114.6595 3118.0128 3118.2783 3128.9698 3129.3590 3132.1437 3134.2890 3142.8807 3143.1351 3153.2691 3161.4256 3.8788 4.8360 3.8065 3.2607 4.4579 4.3340 4.2258 4.5863 4.1852 2.3881 1.3107 3.7270 2.8084 2.0028 1.2849 1.4514 3.4215 3.0745 2.7484 2.3641 1.8011 4.2258 3.0890 3.1202 3.2758 2.5225 3.4980 2.4424 2.2208 2.8064 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