Gaussian 09 GINC-KIMIK2034 CBGUSER 000145974 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 406.30679999999967 0 1 AuxInfo=1/0/N:30,29,27,28,13,14,24,25,21,11,12,23,18,26,22,19,16,17,20,15,10,7,9,8,6,3,4,5,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,7.3,8.3,14.3,15.3,18.3,19.3,20.3,25.1,26.1,28.1,29.1/rA:59SO1O1OO1O1NNNCCCCCC3CC3CCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s11;s12s13;s2s8s10;s8;s3s8;s16;s9s17;s4s5s16;s19;s18;s1s21;s22;s22;s6s9;s24;s25;s27s28;s1;s11;s11;s12;s12;s13;s13;s14;s14;s7;s7;s16;s18;s18;s19;s21;s21;s9;s23;s23;s24;s25;s4;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3839.inp" -scrdir="/scratch/" chk=000145974.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 000145974 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 R59 R60 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 18 18 18 19 19 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 30 30 23 30 15 17 20 52 20 26 10 39 40 15 16 17 19 26 47 11 12 15 13 31 32 14 33 34 14 35 36 37 38 18 20 41 19 22 42 43 21 44 23 45 46 24 25 48 49 27 50 28 51 53 29 54 29 55 56 57 58 59 1.8177 1.8071 1.234 1.2342 1.3544 0.9809 1.2266 1.2242 1.4591 1.0189 1.0123 1.4144 1.4642 1.4163 1.4436 1.3775 1.0161 1.5278 1.5276 1.4968 1.5272 1.0901 1.0978 1.5271 1.0982 1.096 1.5296 1.0963 1.0949 1.0947 1.0962 1.5342 1.5216 1.0835 1.5361 1.5098 1.0986 1.0973 1.5371 1.0958 1.531 1.1003 1.0954 1.3949 1.395 1.0948 1.0946 1.3949 1.0866 1.395 1.0867 1.1025 1.3947 1.086 1.395 1.086 1.0861 1.0931 1.0931 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 A104 A105 A106 A107 23 20 10 10 39 15 15 16 19 19 26 7 7 7 11 11 12 10 10 10 13 13 31 10 10 10 14 14 33 11 11 11 14 14 35 12 12 12 13 13 37 2 2 8 8 8 8 18 18 20 3 3 8 16 16 16 22 22 42 9 9 9 17 17 21 4 4 5 19 19 19 23 23 45 18 18 24 1 1 1 21 21 48 22 22 27 22 22 28 6 6 9 24 24 29 25 25 29 27 27 28 1 1 1 57 57 58 1 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 30 52 39 40 40 16 17 17 26 47 47 11 12 15 12 15 15 13 31 32 31 32 32 14 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 8 10 10 18 20 41 20 41 41 8 19 19 22 42 43 42 43 43 17 21 44 21 44 44 5 16 16 23 45 46 45 46 46 24 25 25 21 48 49 48 49 49 27 50 50 28 51 51 9 53 53 29 54 54 29 55 55 28 56 56 57 58 59 58 59 59 98.283 111.965 110.3574 113.1934 107.1048 120.3744 120.3683 119.2573 123.3768 118.2503 118.344 111.4725 111.4995 107.7207 102.1409 112.0075 112.0242 104.8895 116.8884 111.4267 106.5916 109.1514 107.5797 104.804 110.8066 113.4935 109.2264 111.6664 106.8447 106.1165 110.7459 111.1966 109.7731 111.6765 107.368 106.0923 111.2903 110.4744 111.7946 109.8527 107.3677 124.4947 118.9323 116.572 111.1249 111.1503 111.4835 109.9663 107.9013 104.9959 123.703 120.0457 116.2346 112.9686 110.2367 111.5579 108.142 107.8079 105.8104 108.4527 111.7823 106.9529 111.8453 107.9321 109.6824 122.1967 114.8436 122.9588 113.7675 107.9906 111.7277 108.5512 109.9996 104.3002 120.0007 120.0052 119.9941 110.5294 108.8288 108.9103 109.7717 110.1605 108.5982 120.0026 120.8223 119.1743 120.0 120.7025 119.2974 127.8911 121.608 110.5001 120.0013 120.0041 119.9946 119.9959 119.998 120.0061 120.006 120.0046 119.9893 110.4054 110.4308 109.2433 109.7056 108.4926 108.5143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 30 30 30 23 23 23 52 52 39 39 39 40 40 40 16 16 17 17 15 15 15 17 17 17 15 15 16 16 26 26 26 47 47 47 19 19 47 47 7 7 7 12 12 12 15 15 15 7 7 7 11 11 11 15 15 15 7 7 11 11 12 12 10 10 10 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 8 8 8 20 20 20 41 41 41 8 8 18 18 41 41 3 3 3 8 8 8 16 16 42 42 43 43 9 9 9 17 17 17 44 44 44 19 19 19 45 45 45 46 46 46 18 18 25 25 18 18 24 24 22 22 50 50 22 22 51 51 24 24 54 54 25 25 55 55 1 1 1 1 1 1 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 23 23 23 30 30 30 20 20 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 26 26 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 21 48 49 57 58 59 5 16 11 12 15 11 12 15 2 10 2 10 18 20 41 18 20 41 3 19 3 19 17 21 44 17 21 44 6 53 6 53 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 2 8 2 8 2 8 14 35 36 14 35 36 14 35 36 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 12 37 38 22 42 43 22 42 43 22 42 43 4 5 4 5 4 5 9 21 44 9 21 44 24 25 24 25 24 25 23 45 46 23 45 46 23 45 46 1 48 49 1 48 49 1 48 49 27 50 27 50 28 51 28 51 29 54 29 54 29 55 29 55 28 56 28 56 27 56 27 56 178.504 57.8851 -60.3443 -60.9455 60.5537 179.8251 -0.2708 -179.927 178.4828 65.0392 -58.2581 -61.4986 -174.9422 61.7605 30.0058 -149.6297 -149.9983 30.3661 -58.7314 64.0874 -179.1419 121.2727 -115.9084 0.8622 30.0082 -151.4787 -149.9959 28.5171 -118.0158 118.2202 -1.8457 59.9954 -63.7686 176.1655 0.0031 179.6892 -178.0063 1.6798 -81.0145 36.7674 161.0155 38.1592 155.9411 -79.8108 158.2037 -84.0144 40.2337 80.7355 -161.5673 -41.3561 -38.4192 79.278 -160.5107 -158.452 -40.7548 79.4564 93.3212 -87.022 -143.7469 35.9098 -29.6552 150.0016 -23.5584 95.5196 -145.1883 -148.1357 -29.0577 90.2344 95.9457 -144.9763 -25.6842 24.2561 146.069 -94.7565 -94.5132 27.2998 146.4742 147.532 -90.6551 28.5194 -0.4291 -121.919 118.9918 -120.1444 118.3657 -0.7236 120.8931 -0.5969 -119.6861 -158.1781 -37.0683 80.1813 78.3234 -160.5668 -43.3172 -35.6716 85.4383 -157.3122 145.1222 -34.531 -91.3941 88.9527 24.4475 -155.2057 -35.8797 87.8466 -151.4149 145.5494 -90.7244 30.0141 -89.9728 89.9963 147.737 -32.294 33.759 -146.272 -80.4257 40.1391 154.2794 157.7423 -81.6929 32.4475 38.027 158.5918 -87.2678 179.5314 -60.4138 59.1245 59.282 179.3367 -61.125 -54.2589 65.7959 -174.6658 179.9856 -0.3343 0.0166 179.6967 -179.9828 -0.1041 -0.0138 179.8649 -0.0126 179.9376 -179.698 0.2522 0.007 179.9219 -179.8733 0.0415 0.0059 -179.9847 -179.9443 0.0651 -0.0031 179.9875 -179.918 0.0726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 335 354 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 59 59 59 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= 29403 NPrTT= 147869 LenC2= 24796 LenP2D= 74116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 9.80D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 335 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00057 0.00228 0.00250 0.00276 0.00358 0.00405 0.00551 0.00575 0.00621 0.00722 0.00843 0.00920 0.01322 0.01449 0.01563 0.01633 0.01973 0.02109 0.02142 0.02149 0.02155 0.02157 0.02158 0.02158 0.02161 0.02178 0.02212 0.02314 0.02841 0.03022 0.03490 0.03574 0.03880 0.04035 0.04158 0.04375 0.04438 0.04661 0.04791 0.04973 0.05015 0.05061 0.05169 0.05249 0.05309 0.05476 0.05488 0.05497 0.05670 0.05711 0.05800 0.06245 0.06582 0.06912 0.07013 0.07073 0.07204 0.07268 0.07276 0.08076 0.08231 0.08394 0.08874 0.08972 0.09533 0.09804 0.10234 0.11041 0.11317 0.12169 0.13092 0.13495 0.13580 0.15033 0.15646 0.15907 0.15958 0.15973 0.15999 0.15999 0.16001 0.16006 0.16010 0.16015 0.16031 0.16104 0.17135 0.17758 0.18172 0.19204 0.20389 0.20840 0.21280 0.21475 0.21999 0.22003 0.22015 0.22102 0.22336 0.23640 0.23798 0.24502 0.24980 0.25082 0.25199 0.25218 0.25482 0.25992 0.26991 0.27318 0.27441 0.27998 0.28688 0.28857 0.29241 0.29429 0.29738 0.30091 0.30205 0.30978 0.31544 0.32980 0.33469 0.33668 0.33811 0.33881 0.33980 0.34074 0.34099 0.34122 0.34137 0.34163 0.34229 0.34256 0.34287 0.34329 0.34397 0.34443 0.34462 0.34471 0.34524 0.35129 0.35226 0.35269 0.35276 0.35282 0.35344 0.35602 0.37342 0.39520 0.39681 0.42193 0.42511 0.44251 0.44620 0.44940 0.45538 0.46454 0.46472 0.46490 0.47497 0.49222 0.51195 0.52865 0.66483 0.75724 0.87988 0.89174 0.92009 0.92558 RFO step: Lambda=-5.07481349D-08. 1 2 3 0.00189479 0.00000195 0.00000000 0.00000237 0.00000202 0.00000202 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 R59 R60 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 A102 A103 A104 A105 A106 A107 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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 3.58619 3.55720 2.36399 2.40913 2.62775 1.88323 2.36144 2.39171 2.80616 1.94083 1.94486 2.84112 2.82706 2.62810 2.77722 2.60246 1.94139 2.92835 2.94382 2.92376 2.93776 2.08319 2.09121 2.93612 2.08734 2.08593 2.95974 2.08393 2.08804 2.08801 2.08453 2.96456 2.90049 2.07506 2.92685 2.87750 2.08979 2.07951 2.95551 2.09146 2.90525 2.08980 2.09183 2.68040 2.68214 2.08522 2.08182 2.67023 2.07394 2.66936 2.07655 2.10303 2.67203 2.07093 2.67312 2.07066 2.07074 2.08173 2.08143 2.08057 1.71847 1.92659 1.97117 1.94546 1.96971 2.05206 2.08329 2.14620 2.13811 2.01322 2.11975 1.92213 1.91257 1.89070 1.78294 2.04077 1.91049 1.81285 1.96744 1.90071 1.96070 1.92469 1.89596 1.82108 1.89337 1.95083 1.93774 1.98205 1.87772 1.84875 1.91558 1.94142 1.91656 1.96119 1.88045 1.84727 1.93265 1.93111 1.95661 1.92062 1.87641 2.05935 2.13613 2.08764 1.99972 1.90445 1.89083 1.92689 1.87327 1.86328 2.12464 2.06866 2.08908 1.94824 1.86412 1.90200 1.93422 1.94413 1.86757 1.86121 1.95982 1.86303 1.91585 1.95562 1.90816 2.15095 1.93021 2.20202 1.96129 1.89441 1.91177 1.92835 1.90418 1.86114 2.09970 2.10989 2.07356 1.89079 1.88914 1.89502 1.94327 1.94949 1.89466 2.10714 2.08434 2.09164 2.10407 2.09982 2.07914 2.17446 2.14654 1.96217 2.09546 2.09260 2.09509 2.09829 2.08879 2.09607 2.08781 2.09783 2.09750 1.92529 1.92277 1.86240 1.92372 1.91496 1.91376 -3.13758 1.03628 -1.01729 -1.03622 1.09150 -3.11536 -0.05854 3.07813 2.85716 0.90907 -1.17427 -1.18694 -3.13503 1.06481 0.90827 -2.24533 -2.17393 0.95566 -1.05158 1.11873 3.14108 2.02831 -2.08457 -0.06222 0.04140 3.13925 -3.03743 0.06042 -2.52869 1.65542 -0.43538 0.44842 -1.65065 2.54173 -0.08161 3.06453 -3.04885 0.09728 -1.31395 0.81294 2.91836 0.71701 2.84390 -1.33386 2.80183 -1.35447 0.75096 1.34280 -2.87362 -0.80610 -0.69506 1.37170 -2.84396 -2.86925 -0.80248 1.26504 1.33674 -1.79230 -2.76317 0.39097 -0.74792 2.40622 -0.46935 1.59864 -2.60519 -2.60072 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-0.00006 -0.00012 -0.00015 -0.00012 -0.00017 -0.00020 -0.00017 -0.00011 -0.00014 -0.00011 0.00079 0.00091 0.00067 0.00075 0.00088 0.00064 0.00067 0.00079 0.00056 0.00372 0.00363 0.00369 0.00361 0.00371 0.00362 -0.00033 -0.00041 -0.00019 -0.00088 -0.00096 -0.00074 -0.00173 -0.00151 -0.00173 -0.00151 -0.00162 -0.00140 0.00013 0.00011 0.00012 0.00019 0.00018 0.00019 0.00007 0.00005 0.00006 -0.00042 -0.00036 -0.00046 -0.00041 -0.00035 -0.00045 -0.00041 -0.00034 -0.00044 0.00017 0.00020 -0.00005 -0.00002 -0.00018 -0.00009 0.00004 0.00013 0.00003 0.00006 0.00000 0.00003 -0.00001 0.00002 -0.00009 -0.00006 0.00001 -0.00002 -0.00003 -0.00006 -0.00002 0.00002 -0.00005 -0.00002 3.58610 3.55719 2.36399 2.40911 2.62767 1.88321 2.36146 2.39171 2.80604 1.94083 1.94485 2.84122 2.82693 2.62810 2.77732 2.60249 1.94139 2.92837 2.94376 2.92391 2.93779 2.08321 2.09117 2.93619 2.08731 2.08595 2.95973 2.08393 2.08806 2.08802 2.08453 2.96461 2.90052 2.07512 2.92684 2.87749 2.08981 2.07953 2.95538 2.09147 2.90527 2.08980 2.09187 2.68040 2.68216 2.08523 2.08185 2.67024 2.07394 2.66934 2.07656 2.10304 2.67204 2.07093 2.67313 2.07066 2.07075 2.08174 2.08144 2.08057 1.71851 1.92665 1.97128 1.94551 1.96976 2.05209 2.08331 2.14613 2.13803 2.01319 2.11978 1.92218 1.91257 1.89066 1.78299 2.04073 1.91046 1.81288 1.96744 1.90066 1.96067 1.92467 1.89601 1.82107 1.89337 1.95081 1.93777 1.98200 1.87777 1.84875 1.91561 1.94144 1.91658 1.96118 1.88040 1.84729 1.93267 1.93109 1.95660 1.92064 1.87638 2.05934 2.13621 2.08757 1.99961 1.90442 1.89085 1.92711 1.87318 1.86330 2.12471 2.06865 2.08904 1.94851 1.86394 1.90195 1.93429 1.94410 1.86747 1.86111 1.95972 1.86298 1.91604 1.95557 1.90825 2.15099 1.93016 2.20203 1.96121 1.89444 1.91181 1.92836 1.90420 1.86111 2.09969 2.10994 2.07352 1.89082 1.88918 1.89505 1.94326 1.94944 1.89461 2.10717 2.08432 2.09163 2.10410 2.09987 2.07906 2.17444 2.14655 1.96218 2.09546 2.09261 2.09508 2.09829 2.08879 2.09607 2.08780 2.09782 2.09752 1.92532 1.92280 1.86239 1.92372 1.91495 1.91374 -3.13782 1.03601 -1.01755 -1.03634 1.09140 -3.11548 -0.05849 3.07809 2.85705 0.90887 -1.17442 -1.18685 -3.13504 1.06486 0.90733 -2.24629 -2.17451 0.95505 -1.05178 1.11869 3.14105 2.02775 -2.08497 -0.06261 0.04156 3.13998 -3.03690 0.06151 -2.52739 1.65662 -0.43421 0.44915 -1.65002 2.54233 -0.08186 3.06449 -3.04850 0.09785 -1.31414 0.81275 2.91820 0.71688 2.84376 -1.33397 2.80168 -1.35462 0.75083 1.34297 -2.87343 -0.80586 -0.69499 1.37180 -2.84381 -2.86915 -0.80236 1.26521 1.33697 -1.79204 -2.76293 0.39125 -0.74765 2.40653 -0.46918 1.59885 -2.60501 -2.60056 -0.53253 1.54679 1.56492 -2.65024 -0.57091 0.40610 2.53039 -1.67407 -1.63012 0.49417 2.57289 2.53450 -1.62439 0.45433 0.03764 -2.07119 2.12470 -2.02974 2.14461 0.05731 2.16085 0.05201 -2.03529 -3.01198 -0.89515 1.11647 1.11281 -3.05354 -1.04192 -0.91181 1.20503 -3.06654 2.23068 -0.91609 -1.84003 1.29638 0.19075 -2.95602 -0.41487 1.71219 -2.44720 2.76852 -1.38761 0.73619 -1.69783 1.43518 2.50986 -0.64031 0.43282 -2.71735 -1.24410 0.89386 2.91961 2.97204 -1.17318 0.85256 0.82018 2.95813 -1.29930 -2.98106 -0.90557 1.21570 1.18345 -3.02424 -0.90298 -0.85724 1.21825 -2.94367 3.12609 -0.02743 -0.00710 3.12257 -3.12596 0.03444 0.00718 -3.11561 0.00088 3.13350 -3.12874 0.00388 -0.00105 -3.13322 3.12196 -0.01021 0.00535 3.13675 -3.12726 0.00415 -0.00527 -3.13667 3.12686 -0.00454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.007097 0.001895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.050105e-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 R59 R60 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 18 18 18 19 19 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 30 30 23 30 15 17 20 52 20 26 10 39 40 15 16 17 19 26 47 11 12 15 13 31 32 14 33 34 14 35 36 37 38 18 20 41 19 22 42 43 21 44 23 45 46 24 25 48 49 27 50 28 51 53 29 54 29 55 56 57 58 59 1.8977 1.8824 1.251 1.2749 1.3905 0.9966 1.2496 1.2656 1.485 1.027 1.0292 1.5035 1.496 1.3907 1.4696 1.3772 1.0273 1.5496 1.5578 1.5472 1.5546 1.1024 1.1066 1.5537 1.1046 1.1038 1.5662 1.1028 1.1049 1.1049 1.1031 1.5688 1.5349 1.0981 1.5488 1.5227 1.1059 1.1004 1.564 1.1068 1.5374 1.1059 1.107 1.4184 1.4193 1.1034 1.1017 1.413 1.0975 1.4126 1.0989 1.1129 1.414 1.0959 1.4146 1.0957 1.0958 1.1016 1.1014 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 A103 A104 A105 A106 A107 23 20 10 10 39 15 15 16 19 19 26 7 7 7 11 11 12 10 10 10 13 13 31 10 10 10 14 14 33 11 11 11 14 14 35 12 12 12 13 13 37 2 2 8 8 8 8 18 18 20 3 3 8 16 16 16 22 22 42 9 9 9 17 17 21 4 4 5 19 19 19 23 23 45 18 18 24 1 1 1 21 21 48 22 22 27 22 22 28 6 6 9 24 24 29 25 25 29 27 27 28 1 1 1 57 57 58 1 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 30 52 39 40 40 16 17 17 26 47 47 11 12 15 12 15 15 13 31 32 31 32 32 14 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 8 10 10 18 20 41 20 41 41 8 19 19 22 42 43 42 43 43 17 21 44 21 44 44 5 16 16 23 45 46 45 46 46 24 25 25 21 48 49 48 49 49 27 50 50 28 51 51 9 53 53 29 54 54 29 55 55 28 56 56 57 58 59 58 59 59 98.4612 110.3856 112.9395 111.4669 112.8558 117.5746 119.3638 122.9685 122.5046 115.3489 121.453 110.1297 109.5822 108.3293 102.1547 116.9275 109.4629 103.8684 112.726 108.9028 112.3398 110.2764 108.6303 104.3401 108.4818 111.7746 111.0242 113.5632 107.5855 105.9258 109.7545 111.2353 109.811 112.368 107.742 105.8405 110.7327 110.6445 112.1057 110.0433 107.5103 117.992 122.3914 119.6129 114.5758 109.1172 108.3369 110.4029 107.3304 106.7581 121.7327 118.5254 119.6958 111.6259 106.806 108.9766 110.8229 111.3904 107.004 106.6393 112.2893 106.7439 109.7703 112.0486 109.3292 123.2402 110.5928 126.1663 112.3734 108.5416 109.5364 110.4863 109.1015 106.6353 120.3042 120.8878 118.8061 108.3344 108.2397 108.5764 111.341 111.6976 108.556 120.7305 119.424 119.842 120.5544 120.311 119.1261 124.5876 122.9878 112.4241 120.0612 119.8971 120.0397 120.2232 119.6788 120.0959 119.6227 120.1967 120.1781 110.3112 110.1667 106.7075 110.2212 109.7191 109.6505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 30 30 30 23 23 23 52 52 39 39 39 40 40 40 16 16 17 17 15 15 15 17 17 17 15 15 16 16 26 26 26 47 47 47 19 19 47 47 7 7 7 12 12 12 15 15 15 7 7 7 11 11 11 15 15 15 7 7 11 11 12 12 10 10 10 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 8 8 8 20 20 20 41 41 41 8 8 18 18 41 41 3 3 3 8 8 8 16 16 42 42 43 43 9 9 9 17 17 17 44 44 44 19 19 19 45 45 45 46 46 46 18 18 25 25 18 18 24 24 22 22 50 50 22 22 51 51 24 24 54 54 25 25 55 1 1 1 1 1 1 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 23 23 23 30 30 30 20 20 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 26 26 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 21 48 49 57 58 59 5 16 11 12 15 11 12 15 2 10 2 10 18 20 41 18 20 41 3 19 3 19 17 21 44 17 21 44 6 53 6 53 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 2 8 2 8 2 8 14 35 36 14 35 36 14 35 36 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 12 37 38 22 42 43 22 42 43 22 42 43 4 5 4 5 4 5 9 21 44 9 21 44 24 25 24 25 24 25 23 45 46 23 45 46 23 45 46 1 48 49 1 48 49 1 48 49 27 50 27 50 28 51 28 51 29 54 29 54 29 55 29 55 28 56 28 56 27 56 27 -179.7702 59.3746 -58.2863 -59.3708 62.5381 -178.497 -3.3543 176.3637 163.7035 52.0861 -67.2809 -68.0066 -179.624 61.009 52.0398 -128.6479 -124.5568 54.7554 -60.251 64.0984 179.9705 116.2134 -119.4372 -3.5651 2.3721 179.866 -174.0319 3.462 -144.8831 94.8488 -24.9454 25.6926 -94.5756 145.6303 -4.6758 175.5845 -174.6863 5.574 -75.2837 46.5782 167.2099 41.0817 162.9436 -76.4247 160.5329 -77.6052 43.0266 76.9367 -164.6464 -46.1861 -39.8241 78.5927 -162.947 -164.3958 -45.9789 72.4813 76.5893 -102.6915 -158.3182 22.401 -42.8527 137.8665 -26.892 91.5951 -149.2664 -149.0104 -30.5233 88.6152 89.656 -151.8569 -32.7184 23.2658 144.9783 -95.9177 -93.4003 28.3122 147.4163 145.2177 -93.0698 26.0342 2.1639 -118.6617 121.7431 -116.2857 122.8888 3.2936 123.8136 2.988 -116.6072 -172.619 -51.3405 63.9306 63.7162 -175.0052 -59.7341 -52.281 68.9975 -175.7314 127.5958 -52.6963 -105.6374 74.0705 10.7169 -169.5753 -23.7509 98.1246 -140.2032 158.675 -79.4494 42.2227 -97.1794 82.3164 143.9038 -36.6004 24.8918 -155.6124 -71.2888 51.2082 167.2744 170.2744 -67.2287 48.8375 46.9887 169.4857 -74.4481 -170.778 -51.8649 69.6805 67.8305 -173.2565 -51.7111 -49.0929 69.8201 -168.6345 179.1021 -1.5828 -0.4041 178.911 -179.0942 1.9783 0.409 -178.5185 0.0491 179.5325 -179.2631 0.2202 -0.0597 -179.5215 178.8804 -0.5815 0.3059 179.7239 -179.1768 0.2413 -0.3007 -179.7189 179.1588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.30679999999967 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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 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -4.4140 2.8089 0.3331 5.2426 -184.8623 -184.7635 -185.5538 2.9529 -9.4205 -9.4416 0.1976 0.2963 -0.4939 2.9529 -9.4205 -9.4416 -48.2752 -15.9349 32.4541 9.0531 -11.9416 45.8683 -7.4481 -80.4470 -0.0004 -10.3383 -10383.3424 -5467.1356 -1416.5715 274.4857 -40.8468 380.8051 -44.0982 -160.6367 -21.5793 -2567.2292 -2084.7813 -1294.5909 -0.4593 -240.5880 115.1200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.30679999999967 AuxInfo=1/0/N:30,29,27,28,13,14,24,25,21,11,12,23,18,26,22,19,16,17,20,15,10,7,9,8,6,3,4,5,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,7.3,8.3,14.3,15.3,18.3,19.3,20.3,25.1,26.1,28.1,29.1/rA:59SO1O1OO1O1NNNCCCCCC3CC3CCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s11;s12s13;s2s8s10;s8;s3s8;s16;s9s17;s4s5s16;s19;s18;s1s21;s22;s22;s6s9;s24;s25;s27s28;s1;s11;s11;s12;s12;s13;s13;s14;s14;s7;s7;s16;s18;s18;s19;s21;s21;s9;s23;s23;s24;s25;s4;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1695032 0.1079983 0.0774821 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= 350 351 352 353 353 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 29403 NPrTT= 147869 LenC2= 24399 LenP2D= 72413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 1.04D-03 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 343 343 343 343 343 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1753.47218862047 -1752.83004250019 0.642146120289 -1753.79379064642 -0.963748146235 -1754.11357390223 -0.319783255813 -1754.16208434771 -0.048510445475 -1754.22586136330 -0.063777015589 -1754.23052650920 -0.004665145902 -1754.23086978266 -0.000343273460 -1754.23095278413 -0.000083001471 -1754.23095867717 -0.000005893038 -1754.23115812411 -0.000199446940 -1754.23116809635 -0.000009972242 -1754.23116106963 0.000007026719 -1754.23117023714 -0.000009167507 -1754.23117050467 -0.000000267535 -1754.23117050695 -0.000000002274 -1754.23117050698 -0.000000000027 -1754.23117050706 -0.000000000080 -1754.23117050710 -0.000000000040 -1754.23117051 19 1.748867645811e+03 -1.084427436435e+04 3.975082373882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 939524096 MDV= 939250131 LenX= 939250131 LenY= 939115734 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. -1.73661912e+00 1.10512478e+00 1.31036851e-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 55 56 57 58 59 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 -0.009043285 -0.006976462 -0.035045655 -0.023444270 -0.033501010 -0.004115765 0.007788626 0.022105280 -0.029646446 -0.027377936 0.017619684 -0.003510837 0.031106574 -0.019215154 0.016412538 -0.015390001 -0.019968340 0.046292468 0.022681523 -0.016741135 -0.016556538 -0.008070390 0.026205183 -0.003579864 -0.000793609 0.006590658 0.004039806 -0.000120421 0.015730791 0.009749700 0.010487326 0.014442883 0.010671417 0.003594338 -0.012863773 0.002604429 0.009870634 0.007481038 0.005319301 0.013512906 -0.004908251 -0.001586656 0.018664004 -0.006307975 -0.000527816 -0.006735491 -0.004757730 0.008403855 -0.033432671 -0.008846981 0.024095213 -0.014952301 -0.018052102 -0.006879257 -0.003669009 -0.008021171 0.004034740 0.007892351 0.001619671 -0.012916420 -0.005825399 0.008068300 -0.011599755 0.017596124 0.001424819 -0.001549998 0.018715227 -0.006078611 0.009103568 -0.002089733 -0.006109217 0.007499394 -0.003293925 0.006301078 -0.005796918 0.016089527 0.019615950 -0.038191951 -0.003228099 -0.005923561 0.009115768 -0.006782440 0.006820733 -0.007437727 -0.012987132 0.000254557 0.001763338 -0.009509794 0.008156836 0.014941775 -0.006528732 0.003937856 -0.005247552 -0.004981329 -0.004289638 0.002546033 -0.006266882 -0.001091790 0.001446520 -0.002368932 -0.002968348 -0.004638441 0.001836533 0.003698768 -0.002438708 0.001104275 0.003563259 0.005812646 0.003069163 -0.003995042 0.004636440 0.003729161 -0.000837970 -0.003170897 0.008473751 -0.011752929 -0.005074107 -0.001683083 0.012131220 -0.000116112 -0.003796165 0.008018917 -0.006530630 0.005220604 0.004206699 -0.002660294 0.007685618 0.000209046 0.000619946 -0.000255300 0.001956615 0.007365665 0.001605910 0.002822950 -0.004840773 -0.003799966 -0.006449622 -0.000547767 0.002466178 -0.000175054 -0.005732024 -0.001193588 -0.003602829 0.007177584 0.003749495 0.005124094 0.003533488 0.005401620 -0.003566323 0.002686059 0.003703524 0.002738284 -0.005673016 0.003106214 -0.004262137 0.010584881 0.005166138 0.007194955 -0.003347378 -0.002753120 -0.003612146 0.005031322 -0.003857882 0.003370317 -0.004014741 -0.006718978 -0.000091226 0.000906841 -0.001256308 -0.002834687 0.006111846 0.002020745 0.005681957 0.003581491 -0.004131919 0.000708815 -0.003114030 0.046292468 0.011250928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1754.28166426892 -1754.28170519343 -0.000040924511 -1754.28170397486 0.000001218563 -1754.28170555044 -0.000001575571 -1754.28170560090 -0.000000050462 -1754.28170563165 -0.000000030756 -1754.28170563264 -0.000000000988 -1754.28170563283 -0.000000000186 -1754.28170563271 0.000000000116 -1754.28170563 9 1.746657614892e+03 -1.067362531985e+04 3.891241539217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 939524096 MDV= 939250131 LenX= 939250131 LenY= 939115734 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.079112 -18.837735 -18.794416 -18.777419 -18.772940 -18.745541 -14.072750 -14.040208 -13.976516 -10.064069 -10.038626 -10.031225 -10.004921 -9.990261 -9.977680 -9.950045 -9.930190 -9.928138 -9.923795 -9.921906 -9.920335 -9.912467 -9.911824 -9.911443 -9.911004 -9.909469 -9.889421 -9.887049 -9.882729 -9.882352 -7.679791 -5.703304 -5.698667 -5.688392 -1.045192 -0.996138 -0.978486 -0.965188 -0.953838 -0.881219 -0.861530 -0.818268 -0.786657 -0.751476 -0.744110 -0.728700 -0.713073 -0.689192 -0.679652 -0.665270 -0.641093 -0.636898 -0.628737 -0.602846 -0.590818 -0.586682 -0.552481 -0.549546 -0.542455 -0.531673 -0.527631 -0.506172 -0.503826 -0.493497 -0.480939 -0.467292 -0.460376 -0.453223 -0.445936 -0.439731 -0.433983 -0.429882 -0.424893 -0.423000 -0.414424 -0.407148 -0.404586 -0.399905 -0.393175 -0.390503 -0.380858 -0.379072 -0.377808 -0.377287 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1.114357 1.129702 1.133201 1.143125 1.158276 1.171294 1.176478 1.191401 1.201147 1.216658 1.221152 1.246851 1.254242 1.291640 1.305465 1.309008 1.324818 1.362901 1.396985 1.412136 1.434276 1.466433 1.485742 1.508755 1.529772 1.536782 1.659434 1.683039 1.705809 1.732450 1.793733 5.144353 5.167272 5.241929 7.388874 22.316461 22.393349 22.406255 22.418982 22.459732 22.534298 22.537448 22.552259 22.557665 22.565546 22.598600 22.617471 22.631038 22.637496 22.646408 22.662139 22.676758 22.679623 22.686081 22.713603 22.779883 31.464201 31.509409 31.521649 41.445851 41.518861 41.527607 41.540666 41.570405 191.626337 121.096395 29.115536 29.116457 29.115707 29.116796 29.118267 22.044906 22.045043 22.048084 15.956213 15.956334 15.956435 15.958148 15.957083 15.957478 15.959247 15.957264 15.956732 15.955115 15.955554 15.956981 15.955773 15.955892 15.956023 15.954676 15.954426 15.956228 15.956559 15.958470 15.958359 18.393156 17.453198 17.460498 17.474029 2.510103 2.400381 2.608676 2.855579 2.500143 2.144265 2.129398 1.685747 1.485602 1.562709 1.593469 1.493949 1.741998 1.663371 1.604384 1.562958 1.599167 1.411282 1.635829 1.710895 1.634192 1.765798 1.426237 1.486113 1.765078 1.488590 1.580557 1.470579 1.363232 1.625098 1.395814 1.118576 1.231626 1.448495 1.370985 2.064980 1.348714 1.278324 1.411585 1.349358 1.386127 1.540739 1.277411 2.068729 1.524496 1.215413 1.332162 1.356555 1.396255 1.226479 1.633462 1.649426 1.852710 1.491200 1.837726 1.762156 1.281972 1.403857 1.384336 1.354771 1.221005 1.262922 1.680389 1.482696 1.768899 1.478026 1.694626 1.406610 1.298916 1.389469 1.781433 1.944359 1.453599 2.285193 2.208388 2.144325 1.160281 1.782297 1.715679 2.312937 1.827570 1.842310 2.151535 2.317120 2.084957 1.610821 1.398074 2.094321 1.812075 1.617216 2.136157 1.183052 1.647040 1.561412 1.657129 1.590238 1.312233 1.376043 1.690766 1.459209 1.499044 1.315554 1.478683 1.329589 1.463209 1.358957 1.266431 1.514338 1.339780 1.425603 1.473570 1.264545 1.322596 1.342969 1.337178 1.549039 1.391954 1.392119 1.276716 1.598445 1.424673 1.398194 1.361629 1.421276 1.771899 1.465630 1.578723 1.513036 1.883155 1.510057 1.518933 1.249787 1.403460 1.531993 1.549781 1.626327 1.338459 1.427848 1.427594 1.622741 1.408026 1.534806 1.489665 1.425172 1.362500 1.366535 1.823044 1.646607 1.424175 1.402481 1.612304 1.612952 1.620990 1.786367 1.800232 1.739646 1.661924 2.012518 1.625693 1.560988 1.880824 1.715772 2.064162 1.739488 1.705489 2.075715 1.714446 1.673735 1.991917 1.765984 1.781103 1.650526 2.008104 1.882372 1.902730 2.182940 2.005777 2.025295 2.116228 1.828518 2.243520 2.310929 2.771911 2.699887 2.653398 2.311560 2.580822 2.432603 2.436227 2.404679 2.265010 2.267742 2.257014 2.125738 2.275006 2.584757 2.107033 2.115471 2.239088 2.260896 2.147819 2.001414 2.320374 2.304828 2.268507 2.054196 2.304936 2.227887 2.638449 2.284184 2.245029 2.542189 2.665224 2.216249 2.179021 2.064084 2.298474 2.264068 2.246983 2.424948 2.617877 2.502816 2.609414 2.417639 2.482219 2.510898 2.547961 2.500101 2.917818 2.448041 2.546354 2.686471 2.630865 2.617561 2.701494 2.693224 2.752587 2.724799 2.853319 2.899242 2.798778 2.915656 2.862815 2.874028 2.836983 2.950263 3.006462 3.002461 2.869797 2.841080 2.906346 2.871546 2.871469 2.795129 2.830588 2.942486 2.750162 2.628618 2.873665 2.825623 2.925089 2.843046 2.860434 2.868671 2.818175 2.842502 2.875426 2.910491 2.686501 2.886618 2.689569 2.768711 2.772818 2.964478 2.736348 2.749355 2.801421 2.810654 2.834761 2.997932 2.848079 2.896286 2.943619 2.939292 3.076876 3.354804 3.354873 3.040654 3.232233 3.502267 3.441987 3.058892 3.605783 4.912679 4.791120 5.062169 5.244604 5.247213 13.884123 13.839658 13.876043 29.717163 57.409683 57.399841 57.403048 57.405128 57.408083 57.396403 57.409235 57.405863 57.411917 57.406129 57.397285 57.398734 57.406526 57.393424 57.407434 57.383883 57.391711 57.375758 57.390151 57.377670 57.382426 80.074685 80.072189 80.070833 105.852373 105.848686 105.841592 105.842383 105.840271 495.157900 1.746657614892D+03 PT39864.900S 2017-07-21T11:38:23.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74100 1.22742 0.97669 1.00932 1.06883 0.85178 1.79186 1.80849 1.79703 0.21201 0.20950 0.21134 0.61576 0.82706 0.68053 0.37166 0.82894 0.54406 1.13246 0.85917 0.97207 0.85635 1.33401 1.07176 0.99328 0.40257 0.20268 0.34712 1.13241 0.85923 0.96331 0.86395 1.07317 1.31086 1.03833 0.30283 0.42964 0.25231 1.13227 0.85942 0.95014 0.87481 1.19937 1.24846 1.03184 0.39681 0.48147 0.21838 1.13249 0.85916 0.97467 0.84948 1.09112 1.02722 1.27720 0.27183 0.31562 0.39931 1.13248 0.85924 0.97337 0.84390 1.11976 1.19512 1.08390 0.39157 0.40230 0.23292 1.15933 0.83091 0.83885 0.80768 1.18606 0.99559 0.90086 0.55863 0.16627 0.14694 1.15918 0.83090 0.81723 0.74411 0.98668 0.98776 1.12768 0.10761 0.04988 0.36451 1.15915 0.83112 0.82705 0.68894 1.10051 1.03347 0.99234 0.34726 0.25192 0.11391 1.17430 0.81379 0.73115 0.54421 0.86553 0.90709 0.82621 -0.04485 0.01675 -0.07535 1.17421 0.81402 0.72164 0.65336 0.89346 0.90119 0.90327 0.11737 0.15519 0.16149 1.17426 0.81410 0.72606 0.63852 0.86554 0.89668 0.91913 0.09511 0.14324 0.25399 1.17425 0.81419 0.72467 0.60734 0.86363 0.88746 0.92782 0.10917 0.14154 0.20574 1.17425 0.81421 0.72583 0.59414 0.89698 0.85930 0.92304 0.15275 0.08530 0.21038 1.17454 0.81371 0.79680 0.25896 0.92456 0.85485 0.71418 0.05519 0.05894 0.19003 1.17425 0.81388 0.73580 0.61730 0.82435 0.96003 0.85834 0.02020 0.11087 0.05636 1.17452 0.81378 0.79095 0.28626 0.79507 0.87500 0.81181 0.11309 0.11230 0.07904 1.17419 0.81403 0.72040 0.71659 0.88113 0.90528 0.91710 0.05260 0.17874 0.26159 1.17423 0.81398 0.72740 0.60953 0.86205 0.81819 0.96449 0.01760 0.02550 0.14516 1.17456 0.81385 0.81003 0.19527 0.79978 0.76410 0.90593 0.09150 0.15812 0.12158 1.17425 0.81409 0.72270 0.63716 0.85546 0.92777 0.89771 0.05002 0.14680 0.14813 1.17434 0.81384 0.75414 0.37482 0.90354 0.82851 0.87651 -0.17336 0.04952 -0.10599 1.17423 0.81417 0.71401 0.79218 0.84258 0.94393 0.90000 0.10289 0.29182 0.15754 1.17435 0.81398 0.75387 0.53276 0.93435 0.82856 0.87376 0.07867 0.21910 0.17994 1.17435 0.81398 0.75238 0.53670 0.92945 0.82627 0.88158 0.06467 0.22311 0.21822 1.17449 0.81424 0.79789 0.33278 0.81007 0.87355 0.85533 0.16794 0.15936 0.08311 1.17438 0.81410 0.75582 0.50840 0.92686 0.82083 0.87878 0.00502 0.18953 0.17239 1.17438 0.81409 0.75661 0.50643 0.93133 0.81973 0.87339 0.05617 0.18498 0.11935 1.17438 0.81413 0.75537 0.52239 0.94437 0.81649 0.86544 0.14452 0.14463 0.06225 1.17418 0.81437 0.72314 0.80900 0.92651 0.93448 0.88139 0.21768 0.22785 0.16604 0.52377 0.23755 0.51602 0.26006 0.51534 0.25427 0.51721 0.25209 0.51987 0.25270 0.52040 0.26963 0.52040 0.27208 0.51937 0.24872 0.50866 0.23322 0.49214 0.19052 0.52135 0.18651 0.51184 0.25021 0.50954 0.19923 0.51256 0.21018 0.51311 0.24090 0.51834 0.24210 0.49202 0.18508 0.51372 0.21767 0.51373 0.20918 0.52142 0.24420 0.52076 0.24660 0.47392 0.13422 0.51815 0.31273 0.52096 0.24685 0.52022 0.24486 0.52037 0.24490 0.51080 0.22462 0.51109 0.22852 0.50849 0.23094 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 57 58 59 S O O O O O N N N C C C C C C C C C C C C C C C C C C C C 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 H 0.226718 -0.171457 -0.226035 -0.392982 -0.198095 -0.234568 -0.591128 -0.175525 -0.345670 0.241163 -0.495212 -0.526621 -0.455808 -0.436181 0.158255 -0.171383 0.148188 -0.621657 -0.158139 0.165265 -0.374071 0.504140 -0.733355 -0.389327 -0.420699 -0.068740 -0.246100 -0.236459 -0.243975 -0.874634 0.238675 0.223922 0.230388 0.230692 0.227425 0.209962 0.207520 0.231915 0.258121 0.317341 0.292144 0.237944 0.291229 0.277267 0.245996 0.239557 0.322906 0.268608 0.277086 0.234380 0.232638 0.391852 0.169115 0.232190 0.234930 0.234732 0.264583 0.260396 0.260577 0.00000 -18.74554 -14.07275 -14.04021 -13.97652 -10.06407 -10.03863 -10.03123 -10.00492 -9.99026 -9.97768 -9.95004 -9.93019 -9.92814 -9.92379 -9.92191 -9.92034 -9.91247 -9.91182 -9.91144 -9.91100 -9.90947 -9.88942 -9.88705 -9.88273 -9.88235 -7.67979 -5.70330 -5.69867 -5.68839 -1.04519 -0.99614 -0.97849 -0.96519 -0.95384 -0.88122 -0.86153 -0.81827 -0.78666 -0.75148 -0.74411 -0.72870 -0.71307 -0.68919 -0.67965 -0.66527 -0.64109 -0.63690 -0.62874 -0.60285 -0.59082 -0.58668 -0.55248 -0.54955 -0.54246 -0.53167 -0.52763 -0.50617 -0.50383 -0.49350 -0.48094 -0.46729 -0.46038 -0.45322 -0.44594 -0.43973 -0.43398 -0.42988 -0.42489 -0.42300 -0.41442 -0.40715 -0.40459 -0.39991 -0.39318 -0.39050 -0.38086 -0.37907 -0.37781 -0.37729 -0.37156 -0.36447 -0.36036 -0.35813 -0.35433 -0.35193 -0.35169 -0.34107 -0.34069 -0.32659 -0.32449 -0.32334 -0.31850 -0.30966 -0.30509 -0.30221 -0.29669 -0.29490 -0.28836 -0.28587 -0.27878 -0.27001 -0.26218 -0.25554 -0.24712 -0.23808 -0.23184 -0.22968 -0.22371 -0.21329 -0.19145 -0.18512 -0.09669 -0.08191 -0.05306 -0.04503 -0.04373 -0.03729 -0.00150 0.01706 0.02001 0.04960 0.05659 0.06499 0.06926 0.07220 0.07752 0.08827 0.09207 0.10084 0.10136 0.10429 0.11048 0.11304 0.11734 0.12311 0.12477 0.12990 0.13092 0.13194 0.13799 0.13972 0.14018 0.14546 0.14682 0.15020 0.15393 0.15627 0.15852 0.16360 0.16559 0.17064 0.17397 0.17587 0.17722 0.18528 0.18958 0.19407 0.19771 0.20709 0.21052 0.21310 0.22113 0.22460 0.23040 0.23829 0.24215 0.24858 0.25481 0.25750 0.26180 0.26532 0.26644 0.27142 0.27221 0.27514 0.27795 0.28369 0.28798 0.29264 0.29459 0.29515 0.30236 0.30747 0.31098 0.31418 0.32068 0.32664 0.33380 0.33602 0.34311 0.34435 0.35129 0.35582 0.35701 0.35903 0.36319 0.36890 0.37029 0.37625 0.37885 0.38474 0.38714 0.39398 0.39619 0.40424 0.40566 0.41041 0.41331 0.41923 0.42868 0.43568 0.44235 0.44849 0.45252 0.45711 0.46059 0.46530 0.47945 0.48049 0.48579 0.49182 0.49763 0.50516 0.50781 0.51434 0.51918 0.52322 0.53171 0.53840 0.53960 0.54855 0.55659 0.57448 0.58043 0.58947 0.59629 0.60286 0.61098 0.61428 0.61813 0.62187 0.63086 0.64095 0.65377 0.66066 0.67188 0.68147 0.68800 0.70162 0.71009 0.71749 0.72069 0.73011 0.74688 0.75145 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-0.000003701 -0.000008239 0.000001679 0.000003850 -0.000011365 -0.000004756 0.000006701 -0.000006088 -0.000002818 0.000019923 0.000001301 0.000006375 -0.000004894 -0.000008262 0.000006301 -0.000005069 0.000003573 0.000003800 -0.000007544 0.000008658 -0.000004946 -0.000001542 0.000002408 -0.000007304 -0.000009063 -0.000001308 -0.000001399 -0.000008885 -0.000004351 0.000003119 0.000002130 0.000008544 0.000003600 0.000006987 0.000011687 0.000000582 0.000001380 -0.000005082 -0.000001180 0.000005979 -0.000004734 -0.000001015 0.000004540 -0.000003285 -0.000003192 0.000008732 -0.000000668 0.000001304 -0.000001474 -0.000000188 -0.000002602 -0.000002190 0.000002913 -0.000000628 -0.000004316 0.000000372 -0.000003100 0.000000898 0.000009491 -0.000003696 0.000003079 0.000008865 -0.000002090 0.000002559 0.000006970 406.30679999999967 AuxInfo=1/0/N:30,29,27,28,13,14,24,25,21,11,12,23,18,26,22,19,16,17,20,15,10,7,9,8,6,3,4,5,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,7.3,8.3,14.3,15.3,18.3,19.3,20.3,25.1,26.1,28.1,29.1/rA:59SO1O1OO1O1NNNCCCCCC3CC3CCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s11;s12s13;s2s8s10;s8;s3s8;s16;s9s17;s4s5s16;s19;s18;s1s21;s22;s22;s6s9;s24;s25;s27s28;s1;s11;s11;s12;s12;s13;s13;s14;s14;s7;s7;s16;s18;s18;s19;s21;s21;s9;s23;s23;s24;s25;s4;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000145974 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H29N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.30679999999967 0 1 AuxInfo=1/0/N:30,29,27,28,13,14,24,25,21,11,12,23,18,26,22,19,16,17,20,15,10,7,9,8,6,3,4,5,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,7.3,8.3,14.3,15.3,18.3,19.3,20.3,25.1,26.1,28.1,29.1/rA:59SO1O1OO1O1NNNCCCCCC3CC3CCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s11;s12s13;s2s8s10;s8;s3s8;s16;s9s17;s4s5s16;s19;s18;s1s21;s22;s22;s6s9;s24;s25;s27s28;s1;s11;s11;s12;s12;s13;s13;s14;s14;s7;s7;s16;s18;s18;s19;s21;s21;s9;s23;s23;s24;s25;s4;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25186.inp" -scrdir="/scratch/" chk=000145974-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145974 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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| 0.000390 0.000094 0.095820 0.022579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.971444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3281.4445135979 366 848 366 116 116 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 59 59 59 1.00e+00 60 F C21H29N3O5S 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 0 0 0 406.30679999999967 AuxInfo=1/0/N:30,29,27,28,13,14,24,25,21,11,12,23,18,26,22,19,16,17,20,15,10,7,9,8,6,3,4,5,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,7.3,8.3,14.3,15.3,18.3,19.3,20.3,25.1,26.1,28.1,29.1/rA:59SO1O1OO1O1NNNCCCCCC3CC3CCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s11;s12s13;s2s8s10;s8;s3s8;s16;s9s17;s4s5s16;s19;s18;s1s21;s22;s22;s6s9;s24;s25;s27s28;s1;s11;s11;s12;s12;s13;s13;s14;s14;s7;s7;s16;s18;s18;s19;s21;s21;s9;s23;s23;s24;s25;s4;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1695032 0.1079983 0.0774821 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= 29403 NPrTT= 147869 LenC2= 24399 LenP2D= 72413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 1.04D-03 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 343 343 343 343 343 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1753.54305258404 -1752.61127559175 0.931776992284 -1753.68701219016 -1.075736598405 -1754.05767776054 -0.370665570383 -1754.11181682203 -0.054139061485 -1754.27290386124 -0.161087039218 -1754.27902960586 -0.006125744616 -1754.28117613431 -0.002146528448 -1754.28154061504 -0.000364480738 -1754.28157992252 -0.000039307473 -1754.28158493575 -0.000005013236 -1754.28171001922 -0.000125083463 -1754.28171041316 -0.000000393943 -1754.28170965298 0.000000760178 -1754.28171106993 -0.000001416945 -1754.28171115576 -0.000000085830 -1754.28171115756 -0.000000001807 -1754.28171115782 -0.000000000253 -1754.28171115800 -0.000000000183 -1754.28171115791 0.000000000092 -1754.28171116 20 1.746657697349e+03 -1.067362564102e+04 3.891241718914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2280475057. IVT= 426268 IEndB= 426268 NGot= 2818572288 MDV= 562812480 LenX= 562812480 LenY= 562678083 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 67161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 2818571328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2280066167. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 67161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.90D-14 1.00D-09 XBig12= 4.79D+02 7.16D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.90D-14 1.00D-09 XBig12= 2.17D+02 2.21D+00. 177 vectors produced by pass 2 Test12= 2.90D-14 1.00D-09 XBig12= 5.57D-01 4.21D-02. 177 vectors produced by pass 3 Test12= 2.90D-14 1.00D-09 XBig12= 3.05D-04 1.10D-03. 116 vectors produced by pass 4 Test12= 2.90D-14 1.00D-09 XBig12= 5.23D-08 1.75D-05. 10 vectors produced by pass 5 Test12= 2.90D-14 1.00D-09 XBig12= 6.25D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 2.90D-14 1.00D-09 XBig12= 1.89D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 836 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.232 8.908 283.224 18.956 4.623 209.860 551.565 16.631 508.463 71.107 20.845 403.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9414.800S 2017-07-21T11:58:13.000+02:00 -88.07910 -18.83774 -18.79445 -18.77743 -18.77294 -18.74555 -14.07273 -14.04019 -13.97651 -10.06409 -10.03862 -10.03122 -10.00492 -9.99027 -9.97768 -9.95003 -9.93018 -9.92813 -9.92380 -9.92191 -9.92033 -9.91247 -9.91182 -9.91144 -9.91100 -9.90947 -9.88942 -9.88705 -9.88273 -9.88236 -7.67978 -5.70329 -5.69865 -5.68838 -1.04521 -0.99614 -0.97849 -0.96521 -0.95384 -0.88122 -0.86152 -0.81827 -0.78666 -0.75147 -0.74412 -0.72871 -0.71306 -0.68919 -0.67965 -0.66526 -0.64109 -0.63690 -0.62874 -0.60284 -0.59081 -0.58669 -0.55248 -0.54954 -0.54245 -0.53167 -0.52763 -0.50617 -0.50383 -0.49351 -0.48094 -0.46730 -0.46038 -0.45322 -0.44593 -0.43974 -0.43398 -0.42988 -0.42490 -0.42300 -0.41443 -0.40715 -0.40458 -0.39991 -0.39317 -0.39051 -0.38085 -0.37907 -0.37781 -0.37728 -0.37156 -0.36447 -0.36037 -0.35813 -0.35433 -0.35193 -0.35169 -0.34107 -0.34069 -0.32659 -0.32448 -0.32334 -0.31850 -0.30966 -0.30510 -0.30221 -0.29669 -0.29490 -0.28836 -0.28587 -0.27877 -0.27002 -0.26219 -0.25554 -0.24712 -0.23808 -0.23184 -0.22968 -0.22370 -0.21329 -0.19143 -0.18512 -0.09669 -0.08194 -0.05306 -0.04504 -0.04373 -0.03729 -0.00149 0.01705 0.02001 0.04959 0.05660 0.06499 0.06926 0.07220 0.07752 0.08828 0.09207 0.10084 0.10136 0.10429 0.11048 0.11304 0.11735 0.12309 0.12477 0.12990 0.13091 0.13194 0.13799 0.13973 0.14018 0.14546 0.14683 0.15020 0.15392 0.15628 0.15854 0.16360 0.16559 0.17064 0.17398 0.17587 0.17722 0.18528 0.18959 0.19406 0.19770 0.20709 0.21052 0.21309 0.22117 0.22461 0.23040 0.23829 0.24216 0.24860 0.25482 0.25752 0.26187 0.26533 0.26645 0.27143 0.27223 0.27517 0.27795 0.28370 0.28798 0.29264 0.29462 0.29515 0.30235 0.30746 0.31098 0.31417 0.32067 0.32665 0.33380 0.33602 0.34310 0.34435 0.35131 0.35582 0.35701 0.35904 0.36320 0.36890 0.37030 0.37627 0.37889 0.38476 0.38713 0.39398 0.39621 0.40424 0.40564 0.41043 0.41333 0.41922 0.42868 0.43568 0.44235 0.44849 0.45251 0.45712 0.46059 0.46531 0.47947 0.48054 0.48580 0.49181 0.49763 0.50515 0.50780 0.51435 0.51920 0.52320 0.53173 0.53839 0.53961 0.54856 0.55661 0.57447 0.58043 0.58948 0.59629 0.60285 0.61098 0.61427 0.61815 0.62186 0.63085 0.64097 0.65378 0.66070 0.67188 0.68146 0.68798 0.70162 0.71008 0.71748 0.72068 0.73011 0.74688 0.75146 0.76491 0.76912 0.78185 0.78445 0.80139 0.80887 0.81574 0.82840 0.84367 0.85547 0.86278 0.87510 0.88251 0.89713 0.90439 0.91133 0.91612 0.92558 0.93483 0.95763 0.96325 0.96709 0.97693 0.97815 0.99783 1.00454 1.01281 1.01795 1.02974 1.03767 1.04326 1.05268 1.05478 1.06794 1.07255 1.07951 1.08641 1.09304 1.09754 1.09938 1.10128 1.11437 1.12970 1.13320 1.14312 1.15828 1.17131 1.17650 1.19140 1.20115 1.21666 1.22116 1.24685 1.25425 1.29165 1.30546 1.30901 1.32482 1.36291 1.39701 1.41213 1.43431 1.46646 1.48577 1.50874 1.52976 1.53678 1.65941 1.68304 1.70582 1.73243 1.79373 5.14437 5.16729 5.24191 7.38889 22.31646 22.39335 22.40624 22.41898 22.45973 22.53430 22.53745 22.55226 22.55766 22.56555 22.59860 22.61747 22.63103 22.63750 22.64641 22.66215 22.67676 22.67963 22.68608 22.71360 22.77988 31.46421 31.50942 31.52167 41.44584 41.51886 41.52759 41.54066 41.57040 191.62635 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 57 58 59 S O O O O O N N N C C C C C C C C C C C C C C C C C C C C 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 H 0.141550 -0.162950 -0.293716 -0.396814 -0.218161 -0.277748 -0.598956 -0.217793 -0.348555 0.272459 -0.497272 -0.520650 -0.416395 -0.410709 0.139846 -0.176286 0.179048 -0.606758 -0.185766 0.177503 -0.323383 0.528921 -0.680157 -0.419180 -0.401028 -0.068287 -0.235059 -0.234599 -0.240271 -0.834312 0.242576 0.201100 0.245230 0.231737 0.228109 0.197425 0.197746 0.227588 0.273936 0.313496 0.282319 0.225566 0.294673 0.282623 0.248571 0.220930 0.342329 0.269624 0.278035 0.243449 0.244922 0.387790 0.184090 0.227857 0.229227 0.229817 0.259899 0.261864 0.252951 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 S O O O O O N N N C C C C C C C C C C C C C C C C C C C C C 0.141550 -0.162950 -0.293716 -0.009025 -0.218161 -0.277748 -0.011524 -0.217793 -0.006226 0.272459 -0.053597 -0.043684 0.009140 0.014625 0.139846 0.106033 0.179048 -0.086519 0.096857 0.177503 0.146119 0.528921 -0.132499 -0.175732 -0.156105 0.115803 -0.007202 -0.005372 -0.010454 -0.059598 0.00000 5.32601082e-01 1.26124879e-01 5.45668183e-01 3.43231991e+02 8.90758717e+00 2.83224119e+02 1.89559745e+01 4.62341064e+00 2.09859786e+02 -7.8216 -4.0127 -0.0015 -0.0011 -0.0010 3.9555 13.5909 17.7532 21.3834 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1994 17.5536 21.3297 29.6828 38.6614 40.9494 48.5594 51.7000 54.0650 56.1078 59.3985 65.0236 77.9984 85.8697 94.5804 115.7340 123.0484 133.9380 141.8375 145.1901 147.6206 163.8309 171.7885 181.8358 214.1861 229.1677 251.6020 262.7111 277.8069 290.1166 301.3902 335.1065 355.4077 359.1033 364.0176 386.5010 391.0037 399.9077 404.2425 417.6153 485.7630 504.5752 523.5801 549.6253 590.4497 603.6593 617.0794 631.7132 636.0389 651.8687 666.3473 675.6899 682.2977 687.0923 706.5056 709.7018 719.5735 734.1960 753.0821 762.4100 765.7176 790.0570 798.2886 812.5310 817.6089 827.7815 861.2300 863.7905 889.6785 903.4502 925.7482 938.7357 940.9327 964.4360 966.1435 974.0452 975.9956 981.2649 984.6629 989.6019 998.5416 1012.5218 1016.4703 1023.9394 1024.2437 1027.1368 1051.6594 1055.2417 1058.1006 1063.9604 1068.1789 1089.0434 1104.2186 1123.2269 1145.3485 1166.3786 1174.0159 1174.6204 1192.3069 1197.1937 1197.4863 1218.6293 1224.5999 1226.9665 1240.9397 1245.2108 1263.0897 1278.0544 1278.0774 1290.1792 1302.5221 1304.2397 1316.0586 1316.3304 1323.1829 1327.7672 1331.7803 1337.5485 1348.5704 1350.7019 1362.8736 1382.0243 1397.2656 1441.4107 1446.9148 1448.3864 1458.1167 1459.1845 1461.0799 1464.5735 1470.0089 1471.9327 1473.9608 1484.2443 1486.5655 1556.4488 1593.1793 1608.1909 1614.2226 1624.5269 1634.4802 1660.8382 2950.1943 2998.1202 3002.3924 3004.4569 3007.8852 3010.5891 3015.6856 3019.8121 3023.8513 3027.1994 3055.6214 3056.7987 3073.9389 3082.9495 3096.1722 3099.3168 3101.5829 3102.8098 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