Gaussian 09 GINC-KIMIK2035 CBGUSER 000134702 EM64L-G09RevD.01 12-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 374.2450999999997 0 1 AuxInfo=1/0/N:16,17,29,26,24,25,21,22,10,14,23,12,28,19,11,13,20,18,27,15,9,7,8,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1/rA:60O1O1O1O1NNNNNCCCCCC3CCC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s10;s6;s13;s1s5s13;s12;s12;s2s7s11;s14;s3s6;s19;s19;s8s20;s21;s22;s24s25;s4s8;s9s27;s28;s10;s10;s11;s12;s13;s5;s14;s14;s16;s16;s16;s17;s17;s17;s6;s21;s22;s7;s7;s23;s23;s24;s25;s8;s26;s28;s29;s29;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5996.inp" -scrdir="/scratch/" chk=000134702.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 000134702 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 16 16 16 16 14 14 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 29 15 18 20 27 11 15 35 13 20 44 18 47 48 23 27 53 28 59 60 11 12 30 31 18 32 16 17 33 14 15 34 19 36 37 38 39 40 41 42 43 21 22 23 24 45 25 46 49 50 26 51 26 52 54 28 29 55 56 57 58 1.2292 1.2286 1.2284 1.2294 1.4398 1.3911 1.0161 1.4412 1.3896 1.0162 1.379 1.0146 1.015 1.433 1.3946 1.0158 1.4607 1.0194 1.0194 1.5337 1.5424 1.0985 1.0988 1.5228 1.097 1.5313 1.5292 1.0974 1.533 1.5246 1.097 1.5092 1.0989 1.0981 1.0952 1.0952 1.0954 1.0956 1.0938 1.0951 1.3949 1.395 1.5139 1.3948 1.0868 1.3949 1.0867 1.0939 1.0945 1.3947 1.0861 1.3949 1.0861 1.086 1.5235 1.5235 1.096 1.0962 1.0956 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 13 13 20 18 18 47 23 23 27 28 28 59 11 11 11 12 12 30 5 5 5 10 10 18 10 10 10 16 16 17 6 6 6 14 14 15 13 13 13 19 19 36 1 1 5 12 12 12 38 38 39 12 12 12 41 41 42 2 2 7 14 14 21 3 3 6 19 19 24 19 19 25 8 8 8 20 20 49 21 21 26 22 22 26 24 24 25 4 4 8 9 9 9 27 27 29 28 28 28 56 56 57 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 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 28 28 28 29 29 29 29 29 29 15 35 35 20 44 44 47 48 48 27 53 53 59 60 60 12 30 31 30 31 31 10 18 32 18 32 32 16 17 33 17 33 33 14 15 34 15 34 34 19 36 37 36 37 37 5 13 13 38 39 40 39 40 40 41 42 43 42 43 43 7 11 11 21 22 22 6 23 23 24 45 45 25 46 46 20 49 50 49 50 50 26 51 51 26 52 52 25 54 54 8 28 28 27 29 55 29 55 55 56 57 58 57 58 58 123.4889 117.7153 118.6395 123.4209 117.4656 119.0432 120.8343 122.5827 116.575 123.2229 117.6532 119.123 109.6006 109.6548 106.1739 114.7983 109.9631 108.7868 109.7162 107.4224 105.7281 112.2691 107.0315 108.3695 110.2734 110.0919 108.6885 109.7133 112.4051 108.7174 109.6688 107.9306 108.2892 112.194 107.2116 108.542 110.3396 109.3452 109.1357 112.7496 110.2321 109.9746 109.0412 109.4969 105.0566 124.8048 122.9783 112.175 110.8286 110.8207 111.2979 107.6481 108.0758 108.0295 110.6991 111.3845 111.4286 106.7535 107.8344 108.5551 123.3531 123.8064 112.7969 120.0017 120.0077 119.9905 125.1186 123.1887 111.6503 120.0082 120.6486 119.3431 119.9994 120.7874 119.2131 109.5591 108.5036 109.4929 108.7987 111.1668 109.2721 119.9992 120.0062 119.9946 119.9947 120.0026 120.0027 120.008 120.0108 119.9811 124.3144 123.2485 112.4342 108.3098 110.2538 108.6307 110.2887 109.7691 109.558 111.5057 110.691 111.1848 107.2326 108.193 107.8662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 35 35 35 11 11 35 35 20 20 20 44 44 44 13 13 44 44 47 47 48 48 27 27 27 53 53 53 23 23 53 53 59 59 59 60 60 60 12 12 12 30 30 30 31 31 31 11 11 11 30 30 30 31 31 31 5 5 10 10 32 32 10 10 10 17 17 17 33 33 33 10 10 10 16 16 16 33 33 33 6 6 6 15 15 15 34 34 34 6 6 14 14 34 34 13 13 36 36 37 37 14 14 22 22 14 14 21 21 3 3 3 6 6 6 19 19 45 45 19 19 46 46 21 21 51 51 22 22 52 52 4 4 4 8 8 8 9 9 9 27 27 27 55 55 55 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 11 11 11 11 11 11 15 15 15 15 13 13 13 13 13 13 20 20 20 20 18 18 18 18 23 23 23 23 23 23 27 27 27 27 28 28 28 28 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 10 18 32 10 18 32 1 13 1 13 14 15 34 14 15 34 3 23 3 23 2 11 2 11 20 49 50 20 49 50 4 28 4 28 27 29 55 27 29 55 5 18 32 5 18 32 5 18 32 16 17 33 16 17 33 16 17 33 2 7 2 7 2 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 37 19 36 37 19 36 37 1 5 1 5 1 5 21 22 21 22 21 22 24 45 24 45 25 46 25 46 8 49 50 8 49 50 26 51 26 51 26 52 26 52 25 54 25 54 24 54 24 54 9 29 55 9 29 55 56 57 58 56 57 58 56 57 58 152.4966 -86.3692 30.6851 -32.1176 89.0166 -153.9291 -0.0008 -177.6995 -175.3465 6.9548 121.996 -116.7137 1.0526 -61.0856 60.2047 177.971 0.0076 177.6953 -176.8649 0.8228 -1.3178 -178.9945 179.7444 2.0677 -90.0002 151.3457 32.1579 89.6377 -29.0164 -148.2042 -0.0005 -179.3967 -179.6334 0.9705 64.3272 -174.9145 -54.8512 -179.4946 -58.7363 61.3271 -83.6705 157.0764 37.1534 40.608 -78.6451 161.4319 155.9611 36.708 -83.215 -177.6909 60.0021 -59.8708 57.9002 -64.4068 175.7203 -56.5726 -178.8795 61.2475 -34.6855 142.979 87.7037 -94.6318 -151.5296 26.1349 57.9737 177.4261 -62.3321 -178.1057 -58.6532 61.5886 -60.3352 59.1172 179.359 173.152 -68.2351 53.1513 50.8198 169.4328 -69.1808 -66.7268 51.8861 173.2725 -59.2713 62.8411 178.2159 -178.7476 -56.6352 58.7396 61.2081 -176.6795 -61.3047 -34.9812 142.7663 87.4701 -94.7824 -152.3595 25.3879 -89.9768 89.9983 147.2423 -32.7825 32.8035 -147.2214 179.9845 0.1329 0.0094 -179.8422 -179.9824 0.0917 -0.0072 -179.9332 -33.0479 85.4233 -154.1999 149.2121 -92.3167 28.0601 -0.0033 -179.9453 179.8502 -0.0918 -0.0009 179.95 179.9262 -0.1228 -0.0048 -179.9434 179.9371 -0.0015 0.0069 179.9456 -179.944 -0.0054 31.5352 -89.2014 149.9929 -149.0612 90.2023 -30.6034 -60.7704 179.9421 60.0678 58.7953 -60.4922 179.6335 179.7271 60.4397 -59.4346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 323 360 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 60 60 60 1.00e+00 60 T 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= 27966 NPrTT= 141417 LenC2= 21959 LenP2D= 64631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 1.00D-03 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00148 0.00185 0.00279 0.00307 0.00352 0.00379 0.00428 0.00453 0.00481 0.00577 0.00587 0.00820 0.00927 0.01207 0.01359 0.01514 0.01572 0.01694 0.01803 0.01976 0.02014 0.02113 0.02145 0.02157 0.02161 0.02163 0.02167 0.02185 0.02259 0.02367 0.02594 0.03100 0.03324 0.03462 0.03665 0.03706 0.04023 0.04565 0.04662 0.04734 0.04828 0.04875 0.05036 0.05141 0.05186 0.05233 0.05395 0.05431 0.05482 0.05565 0.05651 0.05662 0.05684 0.05767 0.05832 0.06442 0.06518 0.06841 0.06983 0.08370 0.08921 0.09162 0.09641 0.12600 0.13026 0.14098 0.15331 0.15581 0.15671 0.15865 0.15877 0.15926 0.15985 0.15996 0.15997 0.16001 0.16002 0.16003 0.16005 0.16007 0.16013 0.16023 0.16046 0.16081 0.16097 0.16228 0.16263 0.16743 0.17190 0.17344 0.17743 0.18080 0.18198 0.18740 0.19498 0.21925 0.21989 0.22154 0.22639 0.23327 0.23751 0.23916 0.24782 0.24926 0.25107 0.25252 0.25482 0.25592 0.26123 0.26927 0.27482 0.27937 0.28517 0.29332 0.29641 0.29799 0.29977 0.30101 0.30705 0.30985 0.31826 0.32566 0.33807 0.33835 0.33858 0.33883 0.33914 0.33999 0.34000 0.34042 0.34068 0.34125 0.34173 0.34190 0.34205 0.34214 0.34232 0.34243 0.34256 0.34443 0.34528 0.35171 0.35255 0.35282 0.35355 0.35471 0.36526 0.38669 0.39272 0.40985 0.41707 0.42263 0.42611 0.44017 0.44470 0.44901 0.44980 0.45046 0.45156 0.45221 0.46266 0.46385 0.46489 0.46633 0.47120 0.47234 0.47827 0.49986 0.69377 0.81367 0.91245 0.91573 0.91853 RFO step: Lambda=-3.77767752D-08. 1 2 0.00123816 0.00000069 0.00000036 0.00000011 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 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 2.41016 2.39738 2.40495 2.39452 2.77916 2.59313 1.94063 2.76801 2.59499 1.93905 2.60369 1.92827 1.92507 2.76233 2.61766 1.93950 2.79993 1.93605 1.93411 2.95555 2.93480 2.09464 2.09578 2.92789 2.09059 2.92596 2.92277 2.10090 2.97897 2.91088 2.08832 2.87090 2.09122 2.09238 2.09116 2.08873 2.09216 2.08996 2.08235 2.09192 2.67988 2.68004 2.90973 2.66791 2.07400 2.67074 2.07264 2.09737 2.08771 2.67398 2.07108 2.67314 2.07005 2.07176 2.92841 2.90282 2.11672 2.08215 2.08564 2.09101 2.15373 1.99678 2.09397 2.14299 2.01518 2.12288 2.07356 2.13010 2.07853 2.13468 2.00316 2.11580 2.02569 1.99400 1.98134 2.02611 1.89092 1.88300 1.91590 1.88491 1.85547 1.98747 1.85550 1.86586 1.89834 1.91667 1.93968 1.90467 1.98000 1.87977 1.92844 1.88518 1.88282 1.95554 1.87551 1.87770 1.89865 1.90179 1.95539 1.97098 1.87379 1.87992 1.93098 1.92973 1.87472 2.15642 2.10771 2.01872 1.95121 1.93400 1.93183 1.88390 1.88204 1.87821 1.92225 1.95295 1.93307 1.87735 1.87997 1.89589 2.14371 2.11525 2.02359 2.10697 2.10519 2.07068 2.15571 2.10920 2.01825 2.10773 2.08690 2.08855 2.11008 2.08634 2.08675 1.88464 1.94673 1.88712 1.90193 1.96934 1.87508 2.09580 2.09260 2.09478 2.09234 2.09259 2.09824 2.08956 2.09655 2.09701 2.13640 2.16795 1.97834 1.87043 1.91842 1.96816 1.93212 1.87920 1.89541 1.91026 1.93419 1.92919 1.88972 1.90866 1.89118 2.03870 -2.15458 -0.08128 -1.39926 0.69064 2.76394 -0.17964 2.93441 -3.00917 0.10488 1.72037 -2.47817 -0.36956 -1.49051 0.59414 2.70274 0.01868 -3.12909 -3.04943 0.08598 -0.01756 3.08600 3.07574 -0.10388 -2.36180 1.83209 -0.22586 0.52365 -1.56565 2.65959 -0.18917 2.91969 -3.05840 0.05046 0.99864 3.09937 -1.06621 -2.92769 -0.82696 1.29065 -1.49214 2.72553 0.59939 0.67202 -1.39350 2.76354 2.67395 0.60844 -1.51771 -2.98834 1.13653 -0.94598 1.14366 -1.01465 -3.09716 -0.87227 -3.03058 1.17010 -0.51121 2.66774 1.63575 -1.46848 -2.53536 0.64359 0.99228 3.09462 -1.10622 -3.10236 -1.00002 1.08233 -1.04666 1.05568 3.13803 3.05909 -1.13687 0.98130 0.91382 3.00104 -1.16397 -1.14333 0.94389 3.06207 -1.02753 1.10563 3.11979 -3.09854 -0.96538 1.04878 1.04825 -3.10178 -1.08761 -0.50868 2.65963 1.61196 -1.50292 -2.56758 0.60072 -1.56140 1.55194 2.62103 -0.54881 0.54633 -2.62352 3.10388 -0.03457 -0.01001 3.13472 -3.09423 0.04427 0.01969 -3.12499 -0.46967 1.64769 -2.55430 2.67792 -1.48790 0.59329 -0.00467 3.13819 3.13378 -0.00655 -0.01463 3.12070 3.13005 -0.01781 0.00994 3.13890 -3.13292 -0.00396 -0.00039 -3.12935 -3.13570 0.01853 1.69112 -0.40087 -2.47031 -1.41706 2.77414 0.70470 -1.09125 3.10900 1.01201 0.97174 -1.11120 3.07500 3.03131 0.94837 -1.14861 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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0.00000 -0.00005 -0.00005 0.00006 0.00000 0.00001 -0.00002 -0.00004 -0.00007 0.00004 -0.00006 -0.00001 -0.00001 0.00007 0.00006 -0.00009 -0.00002 -0.00005 0.00002 0.00006 -0.00007 0.00007 -0.00003 -0.00002 -0.00001 -0.00003 0.00005 -0.00001 -0.00004 0.00004 -0.00002 0.00011 -0.00007 0.00021 -0.00004 -0.00009 -0.00012 0.00013 0.00006 -0.00013 -0.00002 -0.00004 0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00006 0.00002 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00009 0.00007 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00014 -0.00001 -0.00005 0.00004 0.00008 0.00007 0.00003 0.00000 0.00004 -0.00006 0.00001 -0.00003 -0.00037 -0.00042 -0.00043 0.00008 0.00003 0.00002 0.00012 0.00019 -0.00036 -0.00029 -0.00071 -0.00074 -0.00080 -0.00134 -0.00137 -0.00143 -0.00009 -0.00002 0.00058 0.00066 -0.00001 0.00004 -0.00015 -0.00009 -0.00107 -0.00109 -0.00111 -0.00137 -0.00138 -0.00141 -0.00039 -0.00057 -0.00006 -0.00024 0.00203 0.00199 0.00205 0.00194 0.00190 0.00196 0.00036 0.00043 0.00047 0.00044 0.00051 0.00055 0.00045 0.00052 0.00056 -0.00004 -0.00001 -0.00001 -0.00016 -0.00013 -0.00013 -0.00015 -0.00011 -0.00012 -0.00003 -0.00009 -0.00001 -0.00007 -0.00007 -0.00013 -0.00024 -0.00023 -0.00025 -0.00022 -0.00021 -0.00024 -0.00024 -0.00023 -0.00026 -0.00043 -0.00043 -0.00042 -0.00040 -0.00040 -0.00039 -0.00042 -0.00042 -0.00040 0.00032 0.00041 0.00038 0.00037 0.00046 0.00043 0.00059 0.00068 0.00065 0.00146 0.00140 0.00152 0.00146 0.00131 0.00125 -0.00013 -0.00003 -0.00027 -0.00017 -0.00024 -0.00014 0.00006 0.00017 -0.00004 0.00007 -0.00005 -0.00002 0.00006 0.00008 0.00105 0.00110 0.00113 0.00097 0.00102 0.00106 0.00000 0.00005 -0.00011 -0.00006 -0.00003 0.00002 -0.00006 -0.00001 0.00003 0.00000 -0.00002 -0.00005 -0.00001 0.00001 -0.00006 -0.00004 -0.00013 -0.00006 -0.00022 0.00006 0.00013 -0.00003 -0.00021 -0.00016 -0.00014 -0.00036 -0.00031 -0.00030 -0.00019 -0.00014 -0.00013 2.41017 2.39737 2.40498 2.39453 2.77913 2.59310 1.94062 2.76796 2.59498 1.93910 2.60370 1.92827 1.92507 2.76233 2.61764 1.93950 2.80000 1.93605 1.93412 2.95548 2.93477 2.09464 2.09579 2.92788 2.09059 2.92598 2.92281 2.10088 2.97903 2.91092 2.08835 2.87090 2.09124 2.09237 2.09116 2.08873 2.09215 2.08996 2.08235 2.09191 2.67987 2.68004 2.90969 2.66792 2.07400 2.67073 2.07264 2.09739 2.08772 2.67397 2.07108 2.67314 2.07005 2.07176 2.92842 2.90276 2.11669 2.08215 2.08564 2.09101 2.15383 1.99680 2.09397 2.14294 2.01513 2.12294 2.07356 2.13011 2.07852 2.13464 2.00309 2.11584 2.02563 1.99398 1.98133 2.02618 1.89098 1.88292 1.91588 1.88486 1.85549 1.98753 1.85544 1.86593 1.89831 1.91665 1.93967 1.90464 1.98005 1.87977 1.92840 1.88522 1.88280 1.95565 1.87544 1.87791 1.89860 1.90171 1.95528 1.97110 1.87384 1.87978 1.93095 1.92969 1.87473 2.15646 2.10770 2.01869 1.95124 1.93398 1.93182 1.88390 1.88205 1.87821 1.92222 1.95295 1.93312 1.87735 1.87995 1.89588 2.14375 2.11523 2.02357 2.10701 2.10517 2.07067 2.15565 2.10922 2.01829 2.10774 2.08691 2.08854 2.11009 2.08633 2.08676 1.88455 1.94680 1.88708 1.90195 1.96937 1.87508 2.09581 2.09259 2.09478 2.09235 2.09258 2.09823 2.08954 2.09656 2.09701 2.13642 2.16795 1.97831 1.87029 1.91841 1.96811 1.93215 1.87928 1.89548 1.91030 1.93419 1.92923 1.88966 1.90867 1.89115 2.03833 -2.15500 -0.08172 -1.39918 0.69067 2.76396 -0.17951 2.93460 -3.00953 0.10459 1.71966 -2.47891 -0.37037 -1.49185 0.59277 2.70131 0.01859 -3.12911 -3.04886 0.08664 -0.01758 3.08604 3.07559 -0.10397 -2.36287 1.83100 -0.22697 0.52228 -1.56703 2.65818 -0.18956 2.91912 -3.05845 0.05022 1.00068 3.10136 -1.06416 -2.92574 -0.82506 1.29261 -1.49178 2.72596 0.59986 0.67246 -1.39299 2.76410 2.67440 0.60895 -1.51714 -2.98839 1.13652 -0.94599 1.14350 -1.01478 -3.09729 -0.87242 -3.03069 1.16998 -0.51124 2.66765 1.63574 -1.46856 -2.53543 0.64346 0.99204 3.09439 -1.10647 -3.10258 -1.00023 1.08209 -1.04690 1.05545 3.13777 3.05866 -1.13730 0.98089 0.91342 3.00064 -1.16435 -1.14375 0.94347 3.06166 -1.02720 1.10604 3.12018 -3.09817 -0.96492 1.04921 1.04885 -3.10110 -1.08696 -0.50722 2.66102 1.61348 -1.50146 -2.56627 0.60197 -1.56154 1.55191 2.62076 -0.54898 0.54608 -2.62365 3.10394 -0.03440 -0.01005 3.13479 -3.09428 0.04425 0.01974 -3.12491 -0.46862 1.64879 -2.55317 2.67890 -1.48688 0.59435 -0.00467 3.13824 3.13367 -0.00661 -0.01466 3.12072 3.12999 -0.01782 0.00997 3.13890 -3.13294 -0.00400 -0.00040 -3.12934 -3.13576 0.01849 1.69099 -0.40093 -2.47053 -1.41700 2.77427 0.70467 -1.09146 3.10884 1.01187 0.97137 -1.11151 3.07470 3.03111 0.94823 -1.14874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.006484 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.118356e-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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 29 15 18 20 27 11 15 35 13 20 44 18 47 48 23 27 53 28 59 60 11 12 30 31 18 32 16 17 33 14 15 34 19 36 37 38 39 40 41 42 43 21 22 23 24 45 25 46 49 50 26 51 26 52 54 28 29 55 56 57 58 1.2754 1.2686 1.2726 1.2671 1.4707 1.3722 1.0269 1.4648 1.3732 1.0261 1.3778 1.0204 1.0187 1.4618 1.3852 1.0263 1.4817 1.0245 1.0235 1.564 1.553 1.1084 1.109 1.5494 1.1063 1.5484 1.5467 1.1117 1.5764 1.5404 1.1051 1.5192 1.1066 1.1072 1.1066 1.1053 1.1071 1.106 1.1019 1.107 1.4181 1.4182 1.5398 1.4118 1.0975 1.4133 1.0968 1.1099 1.1048 1.415 1.096 1.4146 1.0954 1.0963 1.5496 1.5361 1.1201 1.1018 1.1037 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 13 13 20 18 18 47 23 23 27 28 28 59 11 11 11 12 12 30 5 5 5 10 10 18 10 10 10 16 16 17 6 6 6 14 14 15 13 13 13 19 19 36 1 1 5 12 12 12 38 38 39 12 12 12 41 41 42 2 2 7 14 14 21 3 3 6 19 19 24 19 19 25 8 8 8 20 20 49 21 21 26 22 22 26 24 24 25 4 4 8 9 9 9 27 27 29 28 28 28 56 56 57 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 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 28 28 28 29 29 29 29 29 29 15 35 35 20 44 44 47 48 48 27 53 53 59 60 60 12 30 31 30 31 31 10 18 32 18 32 32 16 17 33 17 33 33 14 15 34 15 34 34 19 36 37 36 37 37 5 13 13 38 39 40 39 40 40 41 42 43 42 43 43 7 11 11 21 22 22 6 23 23 24 45 45 25 46 46 20 49 50 49 50 50 26 51 51 26 52 52 25 54 54 8 28 28 27 29 55 29 55 55 56 57 58 57 58 58 123.3996 114.4073 119.9755 122.7842 115.4614 121.6318 118.8063 122.0458 119.0911 122.3082 114.7726 121.2262 116.0635 114.2477 113.5223 116.0873 108.3417 107.888 109.7731 107.9974 106.3104 113.8736 106.3123 106.9057 108.767 109.817 111.1356 109.1295 113.4455 107.703 110.4912 108.0127 107.8774 112.0441 107.4586 107.5844 108.7846 108.9648 112.0358 112.9286 107.36 107.7112 110.6369 110.5652 107.4136 123.5539 120.7628 115.6642 111.796 110.8099 110.686 107.9398 107.8331 107.6137 110.1367 111.8956 110.757 107.5642 107.7143 108.6265 122.8254 121.195 115.9429 120.7205 120.6188 118.6415 123.5132 120.8483 115.6375 120.7641 119.5707 119.665 120.8989 119.5387 119.5621 107.9816 111.5396 108.1238 108.9724 112.8347 107.4342 120.0807 119.8971 120.0222 119.8824 119.8965 120.2202 119.7228 120.1237 120.1495 122.4066 124.2143 113.3504 107.168 109.9174 112.767 110.7021 107.6703 108.599 109.45 110.821 110.5346 108.2731 109.3581 108.3566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 35 35 35 11 11 35 35 20 20 20 44 44 44 13 13 44 44 47 47 48 48 27 27 27 53 53 53 23 23 53 53 59 59 59 60 60 60 12 12 12 30 30 30 31 31 31 11 11 11 30 30 30 31 31 31 5 5 10 10 32 32 10 10 10 17 17 17 33 33 33 10 10 10 16 16 16 33 33 33 6 6 6 15 15 15 34 34 34 6 6 14 14 34 34 13 13 36 36 37 37 14 14 22 22 14 14 21 21 3 3 3 6 6 6 19 19 45 45 19 19 46 46 21 21 51 51 22 22 52 52 4 4 4 8 8 8 9 9 9 27 27 27 55 55 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 11 11 11 11 11 11 15 15 15 15 13 13 13 13 13 13 20 20 20 20 18 18 18 18 23 23 23 23 23 23 27 27 27 27 28 28 28 28 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 29 29 10 18 32 10 18 32 1 13 1 13 14 15 34 14 15 34 3 23 3 23 2 11 2 11 20 49 50 20 49 50 4 28 4 28 27 29 55 27 29 55 5 18 32 5 18 32 5 18 32 16 17 33 16 17 33 16 17 33 2 7 2 7 2 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 37 19 36 37 19 36 37 1 5 1 5 1 5 21 22 21 22 21 22 24 45 24 45 25 46 25 46 8 49 50 8 49 50 26 51 26 51 26 52 26 52 25 54 25 54 24 54 24 54 9 29 55 9 29 55 56 57 58 56 57 58 56 57 116.8091 -123.4483 -4.6573 -80.1718 39.5708 158.3618 -10.2925 168.1295 -172.4128 6.0091 98.57 -141.9885 -21.1745 -85.3998 34.0416 154.8557 1.0703 -179.2838 -174.7196 4.9263 -1.0064 176.8148 176.227 -5.9519 -135.3212 104.9708 -12.9409 30.0029 -89.7051 152.3832 -10.8386 167.286 -175.2333 2.8913 57.2179 177.5808 -61.0892 -167.744 -47.3811 73.9489 -85.4933 156.1614 34.3423 38.5039 -79.8415 158.3394 153.2063 34.8609 -86.9581 -171.2195 65.1184 -54.2005 65.5269 -58.1351 -177.454 -49.9774 -173.6394 67.0417 -29.2904 152.8501 93.7216 -84.138 -145.2655 36.8749 56.8534 177.3087 -63.3815 -177.7521 -57.2968 62.0129 -59.9691 60.4862 179.7959 175.2729 -65.1379 56.2245 52.3579 171.9471 -66.6905 -65.5081 54.0812 175.4435 -58.8729 63.3477 178.751 -177.533 -55.3124 60.0908 60.0606 -177.7188 -62.3156 -29.1451 152.3853 92.3584 -86.1112 -147.1115 34.4189 -89.4618 88.9193 150.1741 -31.4448 31.3023 -150.3165 177.839 -1.9809 -0.5736 179.6065 -177.2864 2.5367 1.128 -179.049 -26.9101 94.4057 -146.3508 153.4338 -85.2505 33.9931 -0.2675 179.805 179.5522 -0.3753 -0.8383 178.8027 179.3387 -1.0204 0.5696 179.8458 -179.5031 -0.2269 -0.0224 -179.2984 -179.6621 1.0618 96.8938 -22.9684 -141.5384 -81.1915 158.9463 40.3763 -62.5239 178.1324 57.9841 55.6764 -63.6673 176.1845 173.6813 54.3376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-148.1802 -169.8407 -165.1955 2.5879 15.3730 -3.3189 12.8919 -8.7686 -4.1233 2.5879 15.3730 -3.3189 193.9005 -44.2170 5.3313 -75.7166 -134.6715 5.0120 -2.6559 33.1850 8.7407 5.6075 -14376.8829 -4437.0481 -1542.6980 251.2937 1240.8210 72.7406 -49.6431 163.8764 -61.3343 -3176.2904 -2514.0094 -935.7992 107.2317 76.7667 38.2353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2450999999997 AuxInfo=1/0/N:16,17,29,26,24,25,21,22,10,14,23,12,28,19,11,13,20,18,27,15,9,7,8,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1/rA:60O1O1O1O1NNNNNCCCCCC3CCC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s10;s6;s13;s1s5s13;s12;s12;s2s7s11;s14;s3s6;s19;s19;s8s20;s21;s22;s24s25;s4s8;s9s27;s28;s10;s10;s11;s12;s13;s5;s14;s14;s16;s16;s16;s17;s17;s17;s6;s21;s22;s7;s7;s23;s23;s24;s25;s8;s26;s28;s29;s29;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2720394 0.0708399 0.0601006 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= 326 326 326 326 326 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 27966 NPrTT= 141417 LenC2= 21533 LenP2D= 63478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 1.10D-03 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 325 325 326 326 327 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1352.92992667811 -1352.71037989629 0.219546781824 -1353.42799171360 -0.717611817311 -1353.51295756112 -0.084965847524 -1353.67311165787 -0.160154096748 -1353.68269123214 -0.009579574276 -1353.68413207530 -0.001440843160 -1353.68437053717 -0.000238461868 -1353.68438935179 -0.000018814612 -1353.68426725260 0.000122099182 -1353.68428937890 -0.000022126292 -1353.68427786774 0.000011511153 -1353.68429085846 -0.000012990718 -1353.68429138707 -0.000000528607 -1353.68429139078 -0.000000003719 -1353.68429139119 -0.000000000408 -1353.68429139125 -0.000000000053 -1353.68429139121 0.000000000032 -1353.68429139 18 1.348834156647e+03 -8.827053439353e+03 3.291244871820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394606 IEndB= 394606 NGot= 939524096 MDV= 939270387 LenX= 939270387 LenY= 939146042 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. 1.55209990e+00 -2.23292023e+00 -2.51976687e-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 60 8 8 8 8 7 7 7 7 7 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 1 1 0.008956623 -0.012100012 0.050753001 -0.007235730 0.043502624 -0.020048615 0.004963791 -0.009238620 -0.049054012 0.004609952 0.039989649 0.022303394 -0.018440697 -0.005988696 0.004386072 -0.013038152 -0.008678664 -0.009034755 0.010747634 -0.001138491 0.004612192 -0.019929415 -0.006190873 0.003335115 -0.007527073 0.003979163 -0.008141514 0.004467136 -0.007383278 0.000200329 0.001824392 0.002069011 -0.001925908 -0.003039208 0.003057935 -0.007294156 0.005075243 0.000595570 0.001347396 -0.001908466 0.014054491 0.001422653 0.009245695 0.008664279 -0.057298397 0.004094373 -0.001109037 0.001761109 -0.002951440 -0.003809953 0.004929966 0.014106110 -0.030185064 0.028354127 0.017520815 -0.004136153 0.007767434 0.013525753 0.022475234 0.047560133 0.002780248 0.000847205 -0.008988274 -0.005720750 -0.000439506 0.007060900 -0.003908985 -0.002594921 0.002308254 0.000167618 0.002435676 -0.011637907 -0.010157194 0.000290433 0.007454906 -0.011208791 0.003786463 -0.004194913 0.010376673 -0.039183274 -0.015997633 -0.006218678 0.004454777 -0.001908168 -0.001505086 -0.005021972 0.006311734 -0.002183027 0.003768673 -0.005470052 0.005818947 0.002148651 0.001377343 -0.001788590 -0.004373141 0.004216075 0.002588891 -0.002967313 0.007670378 -0.004905636 -0.002821863 -0.004168393 -0.000994334 0.000830183 -0.003233101 0.001177304 -0.002531109 0.006808211 0.005972365 -0.000296975 -0.003481198 0.007876593 0.001273066 -0.000502422 -0.000933670 -0.006226712 -0.001593071 -0.002142782 0.003230771 -0.005933898 -0.000453723 -0.006413555 -0.002661341 -0.005493952 0.002549533 0.003778596 -0.003105912 0.003674662 -0.005127452 0.000928812 0.001117846 0.004695044 0.006779485 -0.000032266 -0.002785735 0.001562610 -0.001603843 0.005840735 0.001316260 0.006175815 -0.000518059 -0.002700819 -0.003593864 0.001020415 0.005099891 -0.005033822 0.005075610 -0.001464475 0.003354239 0.005151777 -0.000395894 0.002099064 -0.006665748 -0.004943517 -0.001173069 0.003134415 -0.001084740 -0.000892611 -0.005342818 -0.006084640 0.001951297 -0.002460234 0.010287250 -0.014331804 -0.002484415 -0.001309143 0.005653063 0.001019016 0.002697659 -0.005915996 0.002572870 -0.005333981 -0.002750254 -0.003743187 0.006451160 0.012833977 -0.001941936 -0.012910783 -0.002706635 -0.000591889 0.057298397 0.011792078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1353.72047117138 -1353.72050880041 -0.000037629028 -1353.72050766017 0.000001140232 -1353.72050902947 -0.000001369298 -1353.72050904894 -0.000000019472 -1353.72050905602 -0.000000007077 -1353.72050905718 -0.000000001157 -1353.72050905724 -0.000000000060 -1353.72050905725 -0.000000000011 -1353.72050906 9 1.347091214408e+03 -8.749675603642e+03 3.253205199590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394606 IEndB= 394606 NGot= 939524096 MDV= 939270387 LenX= 939270387 LenY= 939146042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760701 -18.752902 -18.739649 -18.718768 -14.049440 -14.045029 -14.033879 -14.016220 -13.967564 -10.029865 -10.017847 -10.007789 -9.984446 -9.969663 -9.963171 -9.941168 -9.931323 -9.915965 -9.915203 -9.914336 -9.913574 -9.902833 -9.902107 -9.901479 -9.900026 -9.899712 -9.889984 -9.879707 -9.872031 -0.975238 -0.965303 -0.953084 -0.931429 -0.866457 -0.855891 -0.855397 -0.835089 -0.795188 -0.774822 -0.748864 -0.726365 -0.698450 -0.681848 -0.669425 -0.663946 -0.646799 -0.616911 -0.612497 -0.600876 -0.577934 -0.557439 -0.548944 -0.543917 -0.538696 -0.526622 -0.523579 -0.519622 -0.514257 -0.489136 -0.458184 -0.456780 -0.446790 -0.440666 -0.435973 -0.433219 -0.423537 -0.422140 -0.419046 -0.409595 -0.405529 -0.403123 -0.397353 -0.395000 -0.392418 -0.384659 -0.374758 -0.370830 -0.368351 -0.363162 -0.353741 -0.350507 -0.348507 -0.342223 -0.338589 -0.332767 -0.330155 -0.328188 -0.325008 -0.319784 -0.314939 -0.311901 -0.306982 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1.238337 1.300569 1.326884 1.305580 1.191715 1.419581 1.351708 1.305210 1.493450 1.417185 1.359491 1.379609 1.465997 1.674321 1.195734 1.727737 1.673641 1.955262 1.483458 1.061902 1.712554 1.312915 1.667708 1.230977 1.406943 1.300035 1.430688 1.158437 1.470009 1.422576 1.433248 1.344391 1.356344 1.364425 1.160982 1.998648 2.128125 2.159051 1.791518 2.231601 1.167071 2.206091 1.634706 2.027966 2.241544 1.791195 2.092863 2.029180 1.424895 1.669678 2.079743 2.168670 1.319409 1.335850 1.355066 1.350160 1.225194 1.200063 1.159719 1.419862 1.478604 1.340009 1.382737 1.217595 1.206664 1.171366 1.547461 1.327903 1.270232 1.281659 1.222971 1.280222 1.273284 1.261002 1.302992 1.657546 1.338128 1.360035 1.387747 1.271371 1.405641 1.323839 1.664757 1.501298 1.465956 1.296372 1.357176 1.184560 1.470932 1.470431 1.443542 1.233293 1.275151 1.243575 1.224157 1.806499 1.372761 1.513423 1.480114 1.553449 1.446771 1.509102 1.464298 1.322121 1.598129 1.260337 1.541509 1.427867 1.481413 1.312753 1.451305 1.487996 1.663670 1.740811 1.763249 1.509465 1.585948 1.614392 1.442268 1.828028 1.945393 1.596329 1.718013 1.612374 1.866432 1.698364 1.889085 1.954816 1.687914 1.743211 1.784001 1.998458 2.203573 1.924000 2.298723 2.127280 2.327343 2.224073 2.027253 2.206521 2.242908 2.121455 2.230153 2.192149 2.061457 2.213324 1.707733 2.192496 2.723706 2.355851 2.156850 2.431213 2.410938 2.383978 2.227509 2.193727 2.778548 2.121753 2.235286 1.971676 2.554365 2.936537 2.276384 2.058560 2.181766 2.136278 2.370397 2.125345 2.285668 2.037925 2.226664 2.282136 2.644225 2.649093 2.370562 2.131187 2.149023 2.207620 2.162462 2.120683 2.224074 2.269426 2.331186 2.446527 2.520006 2.380928 2.551312 2.478581 2.666093 2.440931 2.645760 2.364839 2.633385 2.591602 2.609936 2.650157 2.772241 2.726794 2.727551 2.882747 2.879690 3.026624 2.927907 2.774880 2.875006 2.859928 2.898558 2.854759 2.933075 3.034280 2.909990 2.843903 2.920735 2.932613 2.864244 2.862066 2.909891 2.904713 2.923205 2.876676 2.792582 2.718733 2.715509 2.896698 2.898878 2.881632 2.786208 2.685265 2.782221 2.696061 2.732655 2.815336 2.643448 2.655654 2.665753 2.689568 2.720502 2.731606 2.802261 2.801421 2.833055 2.868090 2.850053 3.106578 2.917207 2.878380 2.800887 2.861629 2.855726 3.207763 3.169086 3.170867 3.486520 3.505914 3.490430 3.728687 5.141578 5.131090 5.152388 5.156133 57.407030 57.409173 57.408799 57.407019 57.408328 57.410879 57.409669 57.406426 57.399795 57.402499 57.387230 57.401130 57.395004 57.394201 57.388967 57.378706 57.381124 57.383114 57.395518 57.382476 80.073893 80.073266 80.072734 80.073904 80.071871 105.844311 105.844683 105.842773 105.844740 1.347091214408D+03 PT29347.500S 2017-07-12T19:55:44.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13244 0.85925 0.96979 0.83693 1.30150 1.04766 1.06189 0.43756 0.37411 0.21096 1.13245 0.85924 0.97168 0.83531 1.15941 1.09684 1.14953 0.40595 0.22723 0.39137 1.13245 0.85925 0.97091 0.83779 1.18201 1.16249 1.06353 0.41594 0.40194 0.21316 1.13246 0.85921 0.97289 0.84055 1.27769 1.05563 1.06910 0.42980 0.22059 0.34837 1.15913 0.83109 0.82337 0.71782 0.97121 1.15844 0.99638 0.11088 0.45093 0.15166 1.15913 0.83111 0.82288 0.71659 1.06335 1.07174 0.99067 0.28762 0.28488 0.15881 1.15913 0.83128 0.82805 0.71792 1.09170 0.99476 1.05973 0.38539 0.21013 0.33122 1.15913 0.83117 0.82452 0.68316 0.98449 1.01603 1.12652 0.13953 0.20478 0.37521 1.15944 0.83092 0.84821 0.81458 0.96573 1.03824 1.05016 0.18316 0.29334 0.34756 1.17427 0.81410 0.72525 0.63012 0.91264 0.88451 0.87659 0.22814 0.10813 0.13167 1.17423 0.81407 0.73287 0.57208 0.79760 0.91457 0.93553 0.00763 0.07628 0.13405 1.17431 0.81416 0.72757 0.51855 0.87165 0.85684 0.89360 0.01246 0.06852 0.08602 1.17424 0.81398 0.72923 0.61326 0.83125 0.87534 0.93595 0.04387 0.04547 0.18567 1.17421 0.81405 0.72149 0.70055 0.90557 0.85790 0.93716 0.15978 0.09843 0.26797 1.17449 0.81393 0.78993 0.21747 0.90115 0.74712 0.85761 0.07442 0.15702 0.04101 1.17423 0.81428 0.72666 0.68844 0.90866 0.92044 0.89165 0.20027 0.22576 0.16918 1.17422 0.81429 0.72620 0.68653 0.87660 0.92293 0.92508 0.12509 0.21103 0.23830 1.17452 0.81393 0.79226 0.21583 0.79415 0.90500 0.79576 0.12164 0.08477 0.09460 1.17435 0.81391 0.75728 0.35521 0.90300 0.78840 0.91477 -0.19066 0.16718 -0.23457 1.17450 0.81408 0.79375 0.19171 0.82443 0.80257 0.87670 0.09778 0.09310 0.04824 1.17434 0.81401 0.75175 0.53119 0.93127 0.78998 0.91714 0.18007 0.22940 0.10446 1.17436 0.81399 0.75462 0.52750 0.92089 0.78300 0.93027 0.03484 0.23524 0.22262 1.17418 0.81419 0.73111 0.66818 0.83071 0.95685 0.91013 0.08580 0.23077 0.16069 1.17438 0.81411 0.75582 0.50225 0.91702 0.77752 0.93136 -0.02959 0.23104 0.16060 1.17439 0.81409 0.75878 0.50884 0.93806 0.76441 0.91956 0.11326 0.19836 0.02338 1.17438 0.81413 0.75511 0.52000 0.93161 0.78132 0.91402 0.11646 0.23049 0.01902 1.17451 0.81403 0.79249 0.21194 0.86733 0.84466 0.78899 0.08679 0.05282 0.13675 1.17429 0.81412 0.73307 0.58041 0.87813 0.86051 0.88619 0.10871 0.05786 0.13180 1.17422 0.81428 0.72933 0.66765 0.89927 0.91816 0.90862 0.18291 0.21617 0.18707 0.51584 0.25950 0.51700 0.25916 0.51569 0.23265 0.52252 0.27061 0.51382 0.20149 0.49778 0.18942 0.51488 0.24999 0.51461 0.24526 0.51618 0.27111 0.51485 0.26388 0.51417 0.27206 0.51512 0.27099 0.51699 0.24074 0.51459 0.28044 0.49414 0.18883 0.52182 0.24707 0.52113 0.24913 0.49155 0.17566 0.49625 0.18743 0.51483 0.23302 0.51238 0.23545 0.52153 0.25386 0.51874 0.24220 0.49837 0.19355 0.52079 0.24726 0.52495 0.26799 0.50899 0.22998 0.51386 0.27875 0.51472 0.26947 0.50989 0.22249 0.51205 0.23435 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 60 O O O O N N N N N 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 H H -0.232102 -0.229028 -0.239470 -0.206295 -0.370908 -0.386785 -0.609320 -0.344541 -0.531331 -0.485439 -0.158905 -0.023684 -0.248250 -0.637105 0.225847 -0.719579 -0.700264 0.207522 0.551121 0.283147 -0.423613 -0.397329 -0.562623 -0.234501 -0.213131 -0.256530 0.229688 -0.225087 -0.697666 0.224660 0.223832 0.251662 0.206870 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0.92535 0.14929 0.11971 0.23582 1.17453 0.81395 0.78618 0.26719 0.90172 0.76561 0.81541 0.08243 0.13067 0.05675 1.17427 0.81430 0.72484 0.70096 0.89084 0.90682 0.90205 0.18405 0.21339 0.20259 1.17424 0.81431 0.72277 0.71408 0.87915 0.90940 0.92139 0.14770 0.19594 0.23333 1.17459 0.81400 0.79135 0.25582 0.79395 0.88622 0.78128 0.10933 0.12099 0.07435 1.17440 0.81394 0.75617 0.39199 0.89348 0.80320 0.88324 -0.18674 0.10623 -0.17241 1.17455 0.81408 0.79203 0.24017 0.83254 0.80474 0.84046 0.09645 0.10686 0.05335 1.17439 0.81403 0.75206 0.55865 0.92642 0.80327 0.88111 0.15217 0.19947 0.13209 1.17440 0.81401 0.75277 0.55327 0.91339 0.80011 0.89736 0.03393 0.24354 0.21897 1.17423 0.81423 0.72722 0.68164 0.79453 0.92967 0.94452 0.06972 0.17709 0.16932 1.17442 0.81414 0.75592 0.52116 0.90951 0.79995 0.89338 -0.02471 0.22066 0.16189 1.17442 0.81413 0.75581 0.53511 0.93150 0.78850 0.88430 0.09808 0.17312 0.08400 1.17442 0.81417 0.75408 0.53856 0.92826 0.79743 0.87731 0.12934 0.19798 0.04869 1.17459 0.81408 0.79357 0.24002 0.88121 0.73547 0.84845 0.03561 0.15889 0.03052 1.17438 0.81414 0.73108 0.59340 0.88476 0.78770 0.91178 0.11241 0.01104 0.17770 1.17424 0.81432 0.72712 0.68295 0.86525 0.92071 0.92541 0.14639 0.23264 0.20242 0.51040 0.27019 0.51323 0.27854 0.50754 0.23750 0.51635 0.28813 0.50804 0.19950 0.48414 0.18211 0.51111 0.26135 0.51145 0.25826 0.51176 0.28041 0.51073 0.26966 0.50971 0.27909 0.51093 0.28215 0.51293 0.21189 0.50970 0.29050 0.48222 0.17781 0.51647 0.25696 0.51607 0.24835 0.48594 0.17091 0.49138 0.18038 0.50831 0.23888 0.50367 0.23077 0.51634 0.26183 0.51348 0.23302 0.48463 0.17708 0.51611 0.25459 0.51552 0.28781 0.50514 0.23603 0.50928 0.27453 0.51117 0.29383 0.49837 0.20215 0.50124 0.22581 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 60 O O O O N N N N N 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 H H -0.288080 -0.270843 -0.288026 -0.275726 -0.373113 -0.390625 -0.602989 -0.374854 -0.616617 -0.385014 -0.188460 -0.020242 -0.238655 -0.596589 0.205558 -0.714111 -0.712292 0.198129 0.536504 0.244772 -0.393667 -0.401742 -0.482172 -0.226316 -0.238967 -0.260245 0.287611 -0.198391 -0.691468 0.219409 0.208234 0.254966 0.195520 0.292464 0.333754 0.227538 0.230287 0.207831 0.219609 0.211199 0.206913 0.275180 0.199803 0.339966 0.226567 0.235573 0.343150 0.328244 0.252809 0.265559 0.221830 0.253500 0.338291 0.229308 0.196678 0.258835 0.216192 0.194995 0.299478 0.272947 0.00000 2.70721744e+00 4.73647108e-01 -5.52613112e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8811 1.2039 -1.4046 7.1254 -134.1541 -180.1490 -181.5691 -7.4043 27.8879 9.1198 31.1366 -14.8582 -16.2784 -7.4043 27.8879 9.1198 256.6800 70.0502 44.9930 24.1236 113.7139 -6.8310 35.5088 59.1345 -2.5394 13.2249 -15214.7971 -4483.8678 -1004.3421 50.0439 1612.2598 -108.0297 98.5987 465.3804 104.9555 -3689.9358 -3273.5114 -922.3972 363.5179 359.3259 -116.5138 0 -1353.7205091 5.252E-9 9.675E-6 23.1492994,-11.0467343,-12.102565,-5.5049378,20.7339736,6.7803309 C01 [X(C20H31N5O4)] 2.7072174 0.4736471 -0.5526131 @ -0.000011588 -0.000001789 -0.000013126 0.000002174 -0.000021423 0.000010701 0.000012930 0.000007546 0.000005191 -0.000007797 0.000005888 0.000004693 0.000031320 0.000020360 0.000004659 0.000015895 0.000021456 0.000027802 0.000008559 -0.000009621 0.000005906 0.000019698 0.000001347 -0.000028176 0.000008063 0.000005379 0.000001678 -0.000005966 -0.000002039 -0.000011935 -0.000003705 -0.000005367 -0.000002822 0.000002775 0.000009561 0.000000275 -0.000023181 -0.000016050 -0.000007340 -0.000001217 -0.000003388 0.000009957 0.000000003 -0.000005049 0.000008737 0.000002847 -0.000000654 -0.000006443 0.000002637 -0.000006439 -0.000002480 -0.000017511 0.000009758 -0.000024627 -0.000000871 0.000002819 -0.000008853 -0.000036685 -0.000023557 -0.000013344 0.000008652 0.000002721 0.000012472 0.000002308 0.000001676 0.000003520 0.000035411 -0.000001339 0.000011248 -0.000010446 0.000005064 0.000007240 0.000003346 0.000000318 0.000004077 0.000002260 -0.000000116 -0.000004898 -0.000008174 -0.000011720 0.000006999 0.000008767 0.000000131 0.000007550 0.000004074 -0.000001755 -0.000008929 -0.000000476 -0.000005813 0.000003215 0.000001393 0.000000051 0.000001561 0.000005490 0.000001444 -0.000001514 0.000000113 0.000001036 -0.000003723 0.000017545 0.000008298 -0.000006389 -0.000007903 -0.000002363 0.000001273 0.000001098 0.000004246 0.000004658 -0.000002558 -0.000007027 -0.000006367 -0.000001065 -0.000002815 -0.000003995 -0.000002568 -0.000000714 -0.000001821 -0.000001089 0.000000672 -0.000001258 0.000000479 -0.000001263 -0.000003388 -0.000007277 0.000001351 -0.000000651 -0.000004317 0.000002266 0.000000295 0.000013263 -0.000013677 0.000003301 -0.000003246 -0.000002314 -0.000000870 -0.000001325 0.000002087 -0.000003060 0.000002772 0.000000292 0.000001959 0.000000298 0.000001223 0.000001138 -0.000004189 0.000002603 -0.000009301 -0.000015808 0.000017336 -0.000007098 0.000001291 -0.000001497 0.000000031 0.000003864 0.000002538 0.000001767 -0.000025925 -0.000004737 0.000020177 -0.000000132 0.000003174 0.000003854 0.000004873 0.000011773 -0.000002034 0.000000007 0.000000773 0.000002626 -0.000001621 0.000003428 0.000002633 -0.000005314 0.000000870 0.000001282 -0.000007783 -0.000007339 -0.000017188 -0.000004466 0.000000378 0.000019151 374.2450999999997 AuxInfo=1/0/N:16,17,29,26,24,25,21,22,10,14,23,12,28,19,11,13,20,18,27,15,9,7,8,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1/rA:60O1O1O1O1NNNNNCCCCCC3CCC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s10;s6;s13;s1s5s13;s12;s12;s2s7s11;s14;s3s6;s19;s19;s8s20;s21;s22;s24s25;s4s8;s9s27;s28;s10;s10;s11;s12;s13;s5;s14;s14;s16;s16;s16;s17;s17;s17;s6;s21;s22;s7;s7;s23;s23;s24;s25;s8;s26;s28;s29;s29;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000134702 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C20H31N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.2450999999997 0 1 AuxInfo=1/0/N:16,17,29,26,24,25,21,22,10,14,23,12,28,19,11,13,20,18,27,15,9,7,8,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1/rA:60O1O1O1O1NNNNNCCCCCC3CCC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s10;s6;s13;s1s5s13;s12;s12;s2s7s11;s14;s3s6;s19;s19;s8s20;s21;s22;s24s25;s4s8;s9s27;s28;s10;s10;s11;s12;s13;s5;s14;s14;s16;s16;s16;s17;s17;s17;s6;s21;s22;s7;s7;s23;s23;s24;s25;s8;s26;s28;s29;s29;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18872.inp" -scrdir="/scratch/" chk=000134702-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 000134702 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 16 16 16 16 14 14 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 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 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| 0.000148 0.000045 0.084576 0.022346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.963997e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2795.6586916254 352 820 352 109 109 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 60 60 60 1.00e+00 60 T C20H31N5O4 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 0 374.2450999999997 AuxInfo=1/0/N:16,17,29,26,24,25,21,22,10,14,23,12,28,19,11,13,20,18,27,15,9,7,8,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1/rA:60O1O1O1O1NNNNNCCCCCC3CCC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s10;s6;s13;s1s5s13;s12;s12;s2s7s11;s14;s3s6;s19;s19;s8s20;s21;s22;s24s25;s4s8;s9s27;s28;s10;s10;s11;s12;s13;s5;s14;s14;s16;s16;s16;s17;s17;s17;s6;s21;s22;s7;s7;s23;s23;s24;s25;s8;s26;s28;s29;s29;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2720394 0.0708400 0.0601006 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= 27966 NPrTT= 141417 LenC2= 21533 LenP2D= 63478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 1.10D-03 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 325 325 325 325 326 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1352.99095734058 -1352.67224081551 0.318716525067 -1353.47080970684 -0.798568891333 -1353.55820831134 -0.087398604494 -1353.68287928784 -0.124670976498 -1353.71809125847 -0.035211970632 -1353.71986877440 -0.001777515929 -1353.72006403420 -0.000195259801 -1353.72010232526 -0.000038291058 -1353.72046248317 -0.000360157916 -1353.72047728427 -0.000014801093 -1353.72046565034 0.000011633929 -1353.72048386538 -0.000018215047 -1353.72048443456 -0.000000569174 -1353.72048444294 -0.000000008381 -1353.72048444332 -0.000000000378 -1353.72048444358 -0.000000000265 -1353.72048444364 -0.000000000059 -1353.72048444 18 1.347091424632e+03 -8.749676083258e+03 3.253205482557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395194 IEndB= 395194 NGot= 939524096 MDV= 939269799 LenX= 939269799 LenY= 939145454 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523140 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.65D-14 1.00D-09 XBig12= 4.02D+02 5.62D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.65D-14 1.00D-09 XBig12= 1.16D+02 2.36D+00. 180 vectors produced by pass 2 Test12= 2.65D-14 1.00D-09 XBig12= 2.77D-01 4.11D-02. 180 vectors produced by pass 3 Test12= 2.65D-14 1.00D-09 XBig12= 7.56D-05 5.94D-04. 112 vectors produced by pass 4 Test12= 2.65D-14 1.00D-09 XBig12= 1.22D-08 6.96D-06. 10 vectors produced by pass 5 Test12= 2.65D-14 1.00D-09 XBig12= 1.88D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 2.65D-14 1.00D-09 XBig12= 1.63D-15 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 848 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.314 -5.810 234.853 5.090 -24.351 210.458 493.481 -11.065 369.340 8.713 -99.088 471.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10290.500S 2017-07-12T20:39:08.000+02:00 -18.76071 -18.75290 -18.73965 -18.71877 -14.04944 -14.04502 -14.03388 -14.01622 -13.96756 -10.02987 -10.01784 -10.00779 -9.98444 -9.96966 -9.96317 -9.94116 -9.93132 -9.91596 -9.91520 -9.91434 -9.91357 -9.90283 -9.90210 -9.90148 -9.90002 -9.89970 -9.88998 -9.87971 -9.87203 -0.97524 -0.96530 -0.95309 -0.93143 -0.86645 -0.85589 -0.85540 -0.83509 -0.79519 -0.77482 -0.74886 -0.72636 -0.69845 -0.68184 -0.66942 -0.66394 -0.64680 -0.61691 -0.61249 -0.60088 -0.57793 -0.55744 -0.54894 -0.54392 -0.53870 -0.52662 -0.52358 -0.51962 -0.51426 -0.48913 -0.45818 -0.45678 -0.44679 -0.44066 -0.43597 -0.43322 -0.42353 -0.42214 -0.41904 -0.40959 -0.40553 -0.40312 -0.39735 -0.39500 -0.39242 -0.38466 -0.37476 -0.37083 -0.36835 -0.36316 -0.35374 -0.35051 -0.34851 -0.34222 -0.33859 -0.33277 -0.33015 -0.32819 -0.32501 -0.31978 -0.31494 -0.31190 -0.30698 -0.29843 -0.29714 -0.29568 -0.29334 -0.29045 -0.28821 -0.25676 -0.24153 -0.23558 -0.22991 -0.22556 -0.22088 -0.21653 -0.21249 -0.20370 -0.19441 -0.16600 -0.05207 -0.04600 -0.03426 -0.02940 -0.02788 -0.01202 0.02983 0.04742 0.05786 0.06604 0.07468 0.07917 0.08767 0.09197 0.09435 0.09763 0.10205 0.10381 0.10737 0.11160 0.11548 0.12076 0.12356 0.12521 0.13248 0.13416 0.13528 0.13672 0.14410 0.14663 0.14814 0.14922 0.15149 0.15669 0.15853 0.16173 0.16488 0.17002 0.17491 0.18088 0.18272 0.18481 0.18698 0.19119 0.19300 0.19481 0.19603 0.19896 0.21118 0.21358 0.21554 0.22102 0.22648 0.22829 0.23608 0.23693 0.24688 0.24995 0.25393 0.25920 0.26371 0.26434 0.27307 0.27635 0.28549 0.29067 0.30062 0.30185 0.30372 0.30713 0.31347 0.31865 0.32370 0.32461 0.32936 0.33465 0.33686 0.34164 0.34682 0.35107 0.35217 0.35934 0.36135 0.36478 0.36770 0.37247 0.37849 0.38366 0.38816 0.39114 0.39670 0.39913 0.40775 0.41110 0.41494 0.42170 0.42797 0.43017 0.43431 0.44046 0.44709 0.45169 0.45624 0.46162 0.47131 0.47211 0.48455 0.48795 0.48824 0.48945 0.49752 0.50301 0.51094 0.51446 0.52255 0.52995 0.53197 0.54162 0.55058 0.55840 0.57145 0.58456 0.59813 0.60271 0.61968 0.62148 0.62603 0.63783 0.64248 0.64773 0.66169 0.66814 0.67568 0.68385 0.70200 0.70212 0.71771 0.72600 0.74190 0.74729 0.75912 0.76746 0.76912 0.78016 0.78655 0.79216 0.81370 0.81542 0.82665 0.83680 0.84805 0.86287 0.86311 0.87448 0.87841 0.88359 0.89634 0.89967 0.91866 0.92612 0.93141 0.93575 0.94046 0.95204 0.95524 0.96013 0.97094 0.97350 0.98145 0.99333 1.00333 1.01779 1.02953 1.03924 1.05081 1.05866 1.06266 1.07091 1.08364 1.09942 1.10138 1.10772 1.10837 1.11489 1.12492 1.14341 1.14936 1.15237 1.15557 1.17001 1.17963 1.18515 1.19782 1.21193 1.23450 1.24438 1.26359 1.27519 1.30568 1.33075 1.33774 1.34073 1.36229 1.41540 1.44097 1.45367 1.47763 1.52088 1.54740 1.55664 1.68325 1.69877 1.71716 1.74769 22.32905 22.41071 22.42672 22.44827 22.46791 22.52218 22.55186 22.56143 22.58978 22.59143 22.60460 22.62240 22.63313 22.64552 22.65363 22.65595 22.66948 22.68327 22.68695 22.78520 31.42561 31.47660 31.50315 31.50814 31.51005 41.53348 41.55955 41.56798 41.57225 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 60 O O O O N N N N N 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 H H -0.288078 -0.270845 -0.287990 -0.275756 -0.373088 -0.390687 -0.602950 -0.375018 -0.616699 -0.384749 -0.188817 -0.020179 -0.238461 -0.596566 0.205541 -0.714057 -0.712357 0.198199 0.536332 0.244610 -0.393567 -0.401636 -0.481848 -0.226306 -0.238982 -0.260227 0.287702 -0.198249 -0.691531 0.219338 0.208197 0.255032 0.195503 0.292433 0.333756 0.227531 0.230285 0.207818 0.219590 0.211183 0.206913 0.275177 0.199817 0.339970 0.226561 0.235532 0.343142 0.328244 0.252750 0.265470 0.221821 0.253486 0.338292 0.229310 0.196653 0.258839 0.216197 0.195005 0.299467 0.272949 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 O O O O N N N N N C C C C C C C C C C C C C C C C C C C C -0.288078 -0.270845 -0.287990 -0.275756 -0.039332 -0.050718 0.068437 -0.036726 -0.044283 0.042786 0.066214 0.175323 0.053972 -0.138750 0.205541 -0.075466 -0.030450 0.198199 0.536332 0.244610 -0.167006 -0.166104 0.036372 -0.004485 0.014505 -0.030918 0.287702 -0.001596 -0.021490 0.00000 2.74008752e+00 4.36079812e-01 -4.00214349e-01 3.38313581e+02 -5.80978617e+00 2.34852881e+02 5.09040433e+00 -2.43507674e+01 2.10458085e+02 -5.8627 -3.5205 -0.0009 -0.0005 0.0004 2.6885 9.1675 19.5782 25.0808 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6538 19.4982 25.0039 25.9432 28.3661 32.6821 41.4089 49.8452 51.9645 57.6365 64.9402 73.5640 78.8674 85.4120 100.5486 105.0923 133.5246 139.0252 172.8481 186.3646 195.5746 200.8906 208.9757 219.4422 226.6507 244.3047 253.9203 263.2064 281.9901 293.2013 304.7728 315.1314 323.6580 338.8170 353.2598 386.8755 404.7263 405.7417 414.3856 425.2275 464.7688 487.4831 501.6453 520.2149 520.9973 529.4907 563.1882 578.2058 592.2692 614.2747 616.6938 617.0116 637.6371 645.6893 666.9192 681.0034 693.4930 706.8072 711.8663 729.6618 750.9402 763.6404 798.3587 827.7060 851.3278 852.6160 859.8828 870.8339 888.8527 919.9470 922.4389 927.1182 931.3388 937.5923 962.0171 975.2578 978.0103 988.0030 990.2552 991.6807 995.2656 1002.7369 1010.1381 1026.9550 1047.7986 1056.8349 1066.8613 1079.9400 1090.0864 1115.0726 1132.0757 1139.6958 1145.9481 1173.4292 1177.9799 1183.7708 1191.0034 1199.6302 1208.6388 1209.8876 1217.2417 1227.0141 1229.8310 1236.0073 1250.1685 1280.8798 1293.9656 1305.3442 1310.3129 1316.0966 1317.3977 1331.0259 1336.8909 1343.9831 1346.1827 1368.5332 1371.6221 1381.7278 1383.7478 1386.3871 1400.8044 1441.6173 1448.5545 1462.8428 1466.6100 1467.7754 1468.7492 1471.0050 1472.9046 1481.7276 1482.9663 1485.2950 1493.4397 1499.1503 1502.2762 1592.0147 1594.1418 1600.6637 1612.4465 1614.3704 1630.3419 1635.2559 1644.9791 2843.4513 2953.0456 2965.1968 2968.6142 2971.5239 2978.2464 2988.6470 2990.2692 3021.1047 3032.7824 3035.8415 3052.7204 3054.5046 3060.8725 3065.1717 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