Gaussian 09 GINC-KIMIK2065 CBGUSER 000114854 EM64L-G09RevD.01 29-Aug-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 362.2343999999997 0 1 AuxInfo=1/0/N:22,28,26,27,24,25,20,14,21,16,19,23,13,17,12,10,18,15,11,9,8,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.3,17.3,18.3,20.2,21.2,22.2/rA:51OOOONN2NN2N2CCCCCC3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s8;s5s6;s6s15;s7s9s17;s7;s19;s8s9;s19;s20;s23;s23;s24;s25;s26s27;s10;s11;s12;s13;s14;s14;s2;s3;s16;s19;s4;s7;s20;s20;s22;s22;s22;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13614.inp" -scrdir="/scratch/" chk=000114854.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114854 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 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 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 11 13 10 35 12 36 14 39 11 15 16 16 17 18 19 40 15 21 18 21 11 12 29 30 13 31 14 32 33 34 17 37 18 20 22 38 23 41 42 46 43 44 45 24 25 26 47 27 48 28 49 28 50 51 1.4406 1.4463 1.4129 0.9722 1.4277 0.9726 1.4168 0.9726 1.4611 1.367 1.371 1.3168 1.3723 1.4057 1.4328 1.0142 1.3415 1.3509 1.3548 1.355 1.5211 1.516 1.0967 1.0971 1.5254 1.0937 1.5223 1.0959 1.0945 1.0938 1.3856 1.0815 1.3912 1.536 1.5255 1.0982 1.5105 1.0986 1.0986 1.0848 1.0954 1.0947 1.096 1.3856 1.3856 1.3947 1.0862 1.3948 1.086 1.3947 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 11 10 12 14 11 11 15 16 18 18 19 15 18 2 2 2 11 11 12 1 1 1 5 5 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 33 5 5 8 5 5 6 6 6 15 7 7 9 7 7 7 20 20 22 19 19 19 23 23 41 8 8 9 19 19 19 43 43 44 20 20 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 3 4 5 5 5 6 7 7 7 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 35 36 39 15 16 16 17 19 40 40 21 21 11 12 29 12 29 29 5 10 30 10 30 30 10 13 31 13 31 31 12 14 32 14 32 32 13 33 34 33 34 34 8 17 17 6 37 37 15 18 18 9 17 17 20 22 38 22 38 38 23 41 42 41 42 42 9 46 46 43 44 45 44 45 45 24 25 25 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 108.8033 107.6268 107.3299 107.55 126.9341 126.107 106.9589 104.8485 123.0544 117.0794 119.7677 110.4597 117.5011 111.8976 113.063 108.853 101.4705 111.4658 109.9712 109.7181 106.1598 107.7904 114.0489 106.8548 112.1203 109.4659 108.8105 107.8346 102.3128 113.4318 114.8021 106.4283 108.3814 106.5802 112.9422 112.3267 109.8497 108.6713 107.6685 108.3701 112.1142 111.1116 108.7784 127.5165 105.2488 127.2347 112.2128 122.659 125.1273 110.7309 132.3922 116.8769 120.1927 120.7102 119.0971 110.2055 108.5705 110.4327 110.8336 108.5704 108.2094 112.9577 109.7816 111.103 107.8392 109.6848 105.1293 128.8304 115.6615 115.508 110.7226 112.0428 111.2145 107.3406 107.8902 107.4313 119.3163 119.3292 121.3546 119.3262 121.2303 119.4432 119.315 121.2897 119.3953 120.0028 120.0093 119.9879 120.0023 120.0045 119.9932 119.9992 120.0056 119.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 11 35 35 35 36 36 36 39 39 39 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 40 40 18 18 18 40 40 40 21 21 15 15 21 21 18 18 2 2 2 12 12 12 29 29 29 2 2 2 11 11 11 29 29 29 3 3 3 10 10 10 31 31 31 1 1 1 12 12 12 32 32 32 5 5 8 8 6 6 15 15 7 7 7 22 22 22 38 38 38 7 7 7 20 20 20 38 38 38 19 19 41 41 42 42 20 20 25 25 20 20 24 24 23 23 47 47 23 23 48 48 24 24 49 49 25 25 50 50 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 18 18 18 18 19 19 19 19 19 19 15 15 21 21 18 18 21 21 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 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 5 10 30 12 14 32 11 12 29 10 13 31 13 33 34 1 10 30 1 10 30 8 17 8 17 6 37 6 37 5 37 15 18 9 17 9 17 20 22 38 20 22 38 5 17 9 46 7 17 8 46 1 5 30 1 5 30 1 5 30 3 13 31 3 13 31 3 13 31 1 14 32 1 14 32 1 14 32 4 33 34 4 33 34 4 33 34 6 18 6 18 7 9 7 9 23 41 42 23 41 42 23 41 42 43 44 45 43 44 45 43 44 45 24 25 24 25 24 25 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 51 -140.6015 -16.9208 103.3915 -7.4798 114.2707 -127.5477 61.9465 175.7803 -61.6961 -177.0434 -65.984 59.1239 -58.9485 62.6982 -179.8007 -147.083 93.9898 -30.4855 32.887 -86.0402 149.4845 0.02 -179.9755 -179.9547 0.0498 179.9797 0.3013 -0.0453 -179.7238 0.0197 179.6887 0.0133 179.9814 0.0441 179.997 -176.3332 3.6197 160.6401 -77.7967 40.6898 -23.0759 98.4874 -143.0262 179.9979 -0.0076 0.0091 179.9874 179.9287 -0.025 0.0071 -179.9712 155.049 -84.0223 37.5869 34.227 155.1558 -83.235 -82.7913 38.1374 159.7466 -42.1373 -157.4264 78.3413 77.863 -37.4261 -161.6584 -164.0354 80.6755 -43.5568 -87.1224 154.074 29.154 28.643 -90.1606 144.9193 151.9579 33.1543 -91.7658 61.8613 -57.0284 -178.9906 179.5246 60.6349 -61.3273 -54.2203 -173.11 64.9277 -0.0402 179.9863 179.9643 -0.0092 0.106 -179.9406 -179.9275 0.026 -79.6453 159.9625 44.1067 160.1463 39.7542 -76.1016 41.4242 -78.968 165.1763 -179.7345 60.4652 -59.7895 -58.5568 -178.3571 61.3882 60.3833 -59.417 -179.6717 -89.9801 89.9986 31.5157 -148.5056 145.4903 -34.531 179.9906 0.1598 0.0122 -179.8185 -179.9907 0.1144 -0.0124 -179.9073 -0.012 -179.9533 179.8218 -0.1194 0.0123 -179.986 179.9092 -0.0891 0.0122 -179.9855 179.9535 -0.0442 -0.0124 179.9853 179.9859 -0.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 306 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 51 51 51 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= 23005 NPrTT= 118027 LenC2= 17753 LenP2D= 53835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 9.92D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00274 0.00317 0.00417 0.00464 0.00566 0.00633 0.00926 0.01067 0.01133 0.01354 0.01450 0.01604 0.01673 0.01979 0.02141 0.02156 0.02157 0.02157 0.02159 0.02185 0.02207 0.02219 0.02226 0.02246 0.02251 0.02274 0.02395 0.03019 0.03249 0.03684 0.03958 0.04110 0.04127 0.04350 0.04735 0.04965 0.05021 0.05201 0.05435 0.05508 0.05562 0.05606 0.05689 0.05724 0.05913 0.06247 0.06343 0.06682 0.06836 0.07308 0.08104 0.09346 0.09937 0.11573 0.11946 0.12986 0.13564 0.14091 0.15063 0.15819 0.15946 0.15993 0.15997 0.16000 0.16000 0.16002 0.16005 0.16027 0.16045 0.16072 0.16537 0.16815 0.16964 0.18143 0.18246 0.19381 0.21424 0.21893 0.22000 0.22007 0.22097 0.22413 0.22731 0.23247 0.23765 0.24289 0.24911 0.24975 0.25078 0.25435 0.26754 0.27684 0.28998 0.29876 0.30201 0.30517 0.31120 0.31919 0.33155 0.33821 0.33851 0.33888 0.33978 0.34072 0.34136 0.34190 0.34239 0.34296 0.34339 0.34423 0.34474 0.35261 0.35268 0.35273 0.35285 0.35350 0.35456 0.35807 0.36125 0.37886 0.38060 0.39835 0.41191 0.42354 0.42559 0.42952 0.43350 0.44506 0.45009 0.45298 0.45571 0.46481 0.46820 0.47846 0.47921 0.49120 0.49988 0.51187 0.52277 0.52891 0.53061 0.54319 0.55821 0.60221 0.60699 0.92960 RFO step: Lambda=-3.75021680D-07. 1 2 3 0.00265150 0.00000261 0.00000000 0.00000152 0.00000013 0.00000013 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 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 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1.88862 2.76266 1.87543 2.78358 2.63981 2.65727 2.54611 2.65780 2.57146 2.79912 1.93447 2.59530 2.58647 2.61418 2.57123 2.94112 2.92739 2.09896 2.09641 2.91285 2.09481 2.89743 2.08439 2.10177 2.08499 2.67630 2.05184 2.70320 2.93683 2.92034 2.09051 2.87780 2.09091 2.09521 2.06676 2.08932 2.08341 2.08902 2.68253 2.67941 2.66770 2.07414 2.67248 2.07504 2.67431 2.07092 2.67009 2.07061 2.07042 1.87327 1.85203 1.84107 1.87224 2.17995 2.24157 1.85696 1.81841 2.16856 2.03113 2.08137 1.96057 2.07439 1.98895 1.90995 1.96746 1.76012 1.89741 1.92923 1.89664 1.84173 1.92766 1.97386 1.91027 1.91274 1.90060 1.90633 1.93086 1.81979 1.94460 1.95788 1.85517 1.85688 1.86706 2.00275 1.93032 1.94289 1.94037 1.93726 1.84275 1.91984 1.92014 1.90180 2.24715 1.84182 2.19422 1.97003 2.11907 2.19404 1.93747 2.30595 2.03977 2.09397 2.12146 2.06774 1.90373 1.93965 1.86520 1.94959 1.91240 1.89122 1.98985 1.86344 1.89757 1.92568 1.92373 1.85808 2.22965 2.02715 2.02638 1.92497 1.91992 1.93791 1.88922 1.89131 1.89949 2.10303 2.11281 2.06728 2.10922 2.08666 2.08730 2.11070 2.08691 2.08552 2.09738 2.09226 2.09354 2.09545 2.09194 2.09580 2.08633 2.09818 2.09867 -2.61770 -0.49590 1.56983 0.09808 2.24006 -1.96480 1.07928 3.03462 -1.09411 0.62025 2.59735 -1.52250 -0.89015 1.25289 -2.97200 2.84011 0.80122 -1.33666 -0.42015 -2.45904 1.68626 -0.08709 3.05405 -3.13185 0.00929 -3.05371 0.09677 -0.01350 3.13697 0.01139 -3.13954 -0.00510 3.13448 0.01618 -3.11927 3.08704 -0.04841 2.75087 -1.37535 0.68482 -0.31809 1.83888 -2.38414 -3.13906 0.00307 0.00109 3.14136 -3.12792 0.00772 -0.00660 3.13632 2.73405 -1.47814 0.65837 0.68995 2.76095 -1.38573 -1.33871 0.73229 2.86879 -0.67982 -2.71307 1.45465 1.42156 -0.61169 -2.72716 -2.85669 1.39325 -0.72222 -1.69240 2.54370 0.32822 0.33686 -1.71023 2.35747 2.44347 0.39638 -1.81910 0.95797 -1.19507 2.99296 3.00409 0.85105 -1.24410 -1.07006 3.06009 0.96493 -0.00281 3.14046 3.13835 -0.00156 -0.00797 3.13967 3.13151 -0.00403 -1.05913 3.09290 1.09463 3.07300 0.94185 -1.05642 0.97710 -1.15405 3.13086 3.09227 1.00959 -1.09412 -1.06037 3.14013 1.03642 1.04792 -1.03477 -3.13848 -1.21879 1.90987 0.87775 -2.27677 2.92488 -0.22964 3.12477 -0.02178 -0.00423 3.13241 -3.12315 0.02996 0.00577 -3.12431 -0.00014 3.13840 -3.13678 0.00176 -0.00294 3.14059 3.12714 -0.01251 0.00306 3.14123 -3.13547 0.00269 -0.00154 -3.13970 3.13811 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000025 0.009161 0.002651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.890111e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 11 13 10 35 12 36 14 39 11 15 16 16 17 18 19 40 15 21 18 21 11 12 29 30 13 31 14 32 33 34 17 37 18 20 22 38 23 41 42 46 43 44 45 24 25 26 47 27 48 28 49 28 50 51 1.4598 1.5206 1.4412 1.0374 1.4593 0.9993 1.4619 0.9924 1.4731 1.3969 1.4062 1.3473 1.4065 1.3607 1.4812 1.0237 1.3734 1.3687 1.3834 1.3606 1.5564 1.549 1.1108 1.1094 1.5414 1.1085 1.5333 1.103 1.1122 1.1033 1.4162 1.0858 1.4305 1.5542 1.5454 1.1063 1.5228 1.1064 1.1087 1.0937 1.1056 1.1025 1.1055 1.4195 1.4179 1.4117 1.0976 1.4142 1.0981 1.4152 1.0959 1.413 1.0957 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 11 10 12 14 11 11 15 16 18 18 19 15 18 2 2 2 11 11 12 1 1 1 5 5 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 33 5 5 8 5 5 6 6 6 15 7 7 9 7 7 7 20 20 22 19 19 19 23 23 41 8 8 9 19 19 19 43 43 44 20 20 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 3 4 5 5 5 6 7 7 7 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 35 36 39 15 16 16 17 19 40 40 21 21 11 12 29 12 29 29 5 10 30 10 30 30 10 13 31 13 31 31 12 14 32 14 32 32 13 33 34 33 34 34 8 17 17 6 37 37 15 18 18 9 17 17 20 22 38 22 38 38 23 41 42 41 42 42 9 46 46 43 44 45 44 45 45 24 25 25 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 107.3402 106.1266 105.4835 107.2648 124.8923 128.4413 106.3932 104.1854 124.2469 116.37 119.2545 112.3303 118.855 113.9509 109.4283 112.7299 100.8539 108.7382 110.5136 108.6733 105.5332 110.4332 113.0838 109.458 109.5932 108.9164 109.2156 110.6148 104.2566 111.4144 112.1964 106.2926 106.394 106.9719 114.7484 110.5977 111.3224 111.1807 110.9984 105.5745 109.9986 110.0175 108.9636 128.7445 105.5309 125.7246 112.8769 121.4119 125.7091 111.0082 132.1257 116.866 119.9755 121.5503 118.4734 109.0782 111.1321 106.8797 111.6996 109.5635 108.3601 114.0058 106.7598 108.7238 110.3305 110.2267 106.4682 127.7492 116.1485 116.1023 110.2865 110.0035 111.0295 108.2475 108.3677 108.8367 120.4924 121.0563 118.4471 120.8491 119.5546 119.5957 120.9336 119.572 119.4911 120.1706 119.8779 119.9512 120.06 119.859 120.0809 119.5387 120.216 120.2449 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 11 11 11 35 35 35 36 36 36 39 39 39 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 40 40 18 18 18 40 40 40 21 21 15 15 21 21 18 18 2 2 2 12 12 12 29 29 29 2 2 2 11 11 11 29 29 29 3 3 3 10 10 10 31 31 31 1 1 1 12 12 12 32 32 32 5 5 8 8 6 6 15 15 7 7 7 22 22 22 38 38 38 7 7 7 20 20 20 38 38 38 19 19 41 41 42 42 20 20 25 25 20 20 24 24 23 23 47 47 23 23 48 48 24 24 49 49 25 25 50 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 18 18 18 18 19 19 19 19 19 19 15 15 21 21 18 18 21 21 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 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 5 10 30 12 14 32 11 12 29 10 13 31 13 33 34 1 10 30 1 10 30 8 17 8 17 6 37 6 37 5 37 15 18 9 17 9 17 20 22 38 20 22 38 5 17 9 46 7 17 8 46 1 5 30 1 5 30 1 5 30 3 13 31 3 13 31 3 13 31 1 14 32 1 14 32 1 14 32 4 33 34 4 33 34 4 33 34 6 18 6 18 7 9 7 9 23 41 42 23 41 42 23 41 42 43 44 45 43 44 45 43 44 45 24 25 24 25 24 25 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 -149.8711 -28.3046 90.053 5.4901 128.2161 -112.7011 61.8445 173.879 -62.7104 35.5181 148.7921 -87.2521 -50.9821 71.81 -170.2637 162.7903 45.9619 -76.53 -24.049 -140.8774 96.6306 -5.0218 174.9429 -179.4424 0.5223 -174.9399 5.5591 -0.7837 179.7153 0.6779 -179.8465 -0.3234 179.5748 0.9756 -178.7094 176.808 -2.877 157.74 -78.6792 39.367 -17.98 105.6008 -136.353 -179.8435 0.1984 0.0173 180.0133 -179.2552 0.4394 -0.3408 179.6631 156.6058 -84.7288 37.6878 39.4915 158.157 -79.4264 -76.7288 41.9366 164.3532 -38.9901 -155.4803 83.2985 81.4032 -35.087 -156.3081 -163.7002 79.8095 -41.4116 -96.8792 145.8291 18.889 19.4026 -97.8891 135.1708 140.1022 22.8105 -104.1296 54.8961 -68.4699 171.4875 172.1301 48.7641 -71.2785 -61.3015 175.3325 55.2899 -0.135 179.9496 179.8311 -0.0843 -0.4507 179.8597 179.4428 -0.2468 -60.6709 177.2342 62.7352 176.0857 53.9908 -60.5082 56.0065 -66.0884 179.4126 177.1707 57.8415 -62.6943 -60.759 179.9118 59.376 60.0241 -59.3052 -179.841 -69.8725 109.3692 50.2364 -130.5219 167.5399 -13.2184 179.0191 -1.2601 -0.2421 179.4787 -178.9264 1.7446 0.3304 -178.9985 -0.008 179.8167 -179.7287 0.096 -0.1687 179.9443 179.1609 -0.7262 0.1751 179.9777 -179.6495 0.1531 -0.0877 -179.8903 179.799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.2343999999997 AuxInfo=1/0/N:22,28,26,27,24,25,20,14,21,16,19,23,13,17,12,10,18,15,11,9,8,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.3,17.3,18.3,20.2,21.2,22.2/rA:51OOOONN2NN2N2CCCCCC3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s8;s5s6;s6s15;s7s9s17;s7;s19;s8s9;s19;s20;s23;s23;s24;s25;s26s27;s10;s11;s12;s13;s14;s14;s2;s3;s16;s19;s4;s7;s20;s20;s22;s22;s22;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3645899 0.0717062 0.0651466 -14.02443 -14.00774 -14.00625 -13.99835 -10.01021 -9.98987 -9.98032 -9.97803 -9.97771 -9.97504 -9.97265 -9.96217 -9.96068 -9.93756 -9.93660 -9.90693 -9.90161 -9.90032 -9.89992 -9.89858 -9.89816 -9.89782 -9.87637 -1.01754 -0.98733 -0.97306 -0.96012 -0.95696 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-0.06449 0.01988 0.20336 -0.66977 -0.07885 0.99158 -0.35085 3.36104 -0.41595 -0.23686 1.20070 0.18319 -0.82400 -0.28099 0.12004 0.33442 -0.10003 -0.78749 -0.32491 -0.06340 0.61760 -0.28537 0.30651 -0.14122 -0.34548 -0.00868 0.05802 -0.13944 0.10590 0.14175 0.02439 0.02978 -0.08569 -0.14377 0.03458 -0.08868 -0.17651 -0.11453 -0.61524 -0.04497 -0.29660 -0.22630 -0.17430 0.63364 0.39676 0.18050 0.26907 -0.39203 0.12580 -0.33820 -0.09320 -0.36977 0.14666 0.07785 0.41304 -0.14412 0.47666 0.00906 -1.70812 0.47748 -0.13606 -0.03062 1.32071 -1.13634 -0.46695 -0.35354 0.32060 -0.42044 -1.14399 0.07250 0.37062 2.10164 1.48125 1.71834 1.23555 -0.06863 0.36121 -0.16021 0.25342 -0.26768 -0.49130 0.73458 -1.87631 -0.67695 -0.21481 0.00325 0.00559 0.00353 0.00233 -0.09365 0.01318 0.00098 0.00462 0.00402 0.00464 0.11155 0.00142 -0.00310 -0.07254 0.00271 -0.00316 -0.00372 0.02431 0.02162 0.01031 -0.06692 0.01456 -0.02971 -0.00050 -0.01031 -0.00165 0.00292 -0.00177 0.00014 0.00019 -0.00007 -0.00024 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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.5217 -0.6040 2.6779 2.7943 -138.4122 -177.4677 -164.0263 -6.4570 6.7804 9.0707 21.5565 -17.4989 -4.0576 -6.4570 6.7804 9.0707 142.6446 15.7341 -14.1012 -106.4888 -0.0561 -23.2116 -12.8312 -4.4218 -18.0943 15.9925 -15383.5636 -2966.7702 -1077.8962 -354.0889 206.1756 384.3557 61.8365 9.6515 -6.2117 -3908.2114 -2923.4534 -661.2466 289.5069 13.8380 42.4575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.2343999999997 AuxInfo=1/0/N:22,28,26,27,24,25,20,14,21,16,19,23,13,17,12,10,18,15,11,9,8,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.3,17.3,18.3,20.2,21.2,22.2/rA:51OOOONN2NN2N2CCCCCC3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s8;s5s6;s6s15;s7s9s17;s7;s19;s8s9;s19;s20;s23;s23;s24;s25;s26s27;s10;s11;s12;s13;s14;s14;s2;s3;s16;s19;s4;s7;s20;s20;s22;s22;s22;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3482503 0.0721636 0.0684758 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= 305 305 305 305 305 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23005 NPrTT= 118027 LenC2= 17857 LenP2D= 54023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.07D-03 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 306 306 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1310.30328814708 -1310.35260984082 -0.049321693736 -1310.67807245509 -0.325462614278 -1310.69002189083 -0.011949435733 -1310.74055025173 -0.050528360906 -1310.74708706635 -0.006536814618 -1310.74754031512 -0.000453248773 -1310.74760429381 -0.000063978691 -1310.74761048562 -0.000006191807 -1310.74761593172 -0.000005446094 -1310.74762262194 -0.000006690224 -1310.74762146273 0.000001159209 -1310.74762290658 -0.000001443852 -1310.74762292421 -0.000000017632 -1310.74762292500 -0.000000000786 -1310.74762292516 -0.000000000161 -1310.74762292515 0.000000000011 -1310.74762293 17 1.306775736825e+03 -8.218677537817e+03 3.021533415458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 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. 2.05239167e-01 -2.37627861e-01 1.05358254e+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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020934545 -0.018199847 -0.003508372 0.016939348 0.017851433 -0.005084135 -0.007278837 0.020140342 -0.019722198 0.010454653 -0.032735445 0.003909288 0.034666230 -0.008688521 -0.006405117 -0.025776128 -0.018393365 0.025130969 0.042561855 -0.002831738 -0.025400193 0.007999459 0.011691047 -0.009930445 -0.008881036 0.008184553 -0.004009822 0.001368331 0.003874110 0.000433284 -0.018358808 -0.000922933 -0.012887415 0.010256156 -0.001120730 0.002166143 0.017191346 -0.000259703 0.018292650 0.002560645 0.007677715 -0.001048969 0.010323969 0.006781852 -0.012546610 0.015247451 -0.019752628 0.015268533 -0.007044464 -0.003746499 0.006068264 -0.050232290 -0.008829457 0.025957187 -0.014472623 0.014614386 0.006917179 -0.009119374 -0.003094605 -0.000784114 -0.002925585 0.013981202 -0.011906733 -0.003921778 0.012460744 0.004455433 0.011035950 0.020618862 0.025525784 -0.011194184 0.003306062 -0.011363550 0.006299226 -0.015324737 -0.001261043 -0.009218536 0.003497348 -0.009118881 0.006136167 -0.011980518 -0.000504936 -0.003676775 -0.009555169 -0.008627252 -0.002297647 -0.009884699 0.008794816 0.001678637 0.010558923 -0.002431644 0.002351688 -0.002698892 0.012992003 0.005580819 -0.003195536 -0.002033456 -0.002933778 0.013687005 0.007823767 0.006221309 -0.002647306 0.001043356 -0.015536641 0.011293408 -0.000491930 0.013393835 -0.004625538 -0.007831879 0.001483741 -0.002906839 -0.000007707 0.002311061 -0.000321289 -0.005376548 -0.015248116 -0.003145697 -0.007770488 0.002974004 -0.005686732 0.002715659 -0.000588224 0.006842494 0.000588217 0.005230777 -0.001031796 0.006042057 -0.006176541 0.004083384 -0.000140419 0.004572706 0.001136379 -0.004215326 0.000180982 -0.002487246 0.006618303 -0.000945267 0.005390849 -0.004427456 -0.002102905 0.006651633 0.001992213 0.004342766 -0.000300873 0.005326623 -0.005075863 0.001082409 -0.004519489 0.002696502 -0.006277006 -0.000337232 -0.002119667 -0.004760794 -0.004368374 0.050232290 0.011713862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1310.80935726165 -1310.80940880852 -0.000051546877 -1310.80940716904 0.000001639482 -1310.80940973261 -0.000002563574 -1310.80940975965 -0.000000027037 -1310.80940978880 -0.000000029149 -1310.80940978980 -0.000000001000 -1310.80940978993 -0.000000000130 -1310.80940979002 -0.000000000093 -1310.80940979 9 1.304731244030e+03 -8.189109866981e+03 3.007989961747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795096 -18.759989 -18.758068 -18.754359 -14.085339 -14.042338 -14.030997 -14.018518 -14.012204 -10.013742 -10.006367 -9.995043 -9.983258 -9.982845 -9.972094 -9.968661 -9.966653 -9.956703 -9.953985 -9.952286 -9.924588 -9.918459 -9.913624 -9.913556 -9.913167 -9.912232 -9.911958 -9.894051 -0.989921 -0.964174 -0.942241 -0.927972 -0.920664 -0.916330 -0.886898 -0.842182 -0.815061 -0.785771 -0.741809 -0.723940 -0.712634 -0.702373 -0.685724 -0.681022 -0.636257 -0.628906 -0.620896 -0.611277 -0.582104 -0.567343 -0.557475 -0.549004 -0.541160 -0.533931 -0.522748 -0.497219 -0.489838 -0.477730 -0.473220 -0.469426 -0.464795 -0.446586 -0.440350 -0.436729 -0.429425 -0.421121 -0.420523 -0.416340 -0.409254 -0.402117 -0.395920 -0.393124 -0.386421 -0.380257 -0.376983 -0.372267 -0.366758 -0.356167 -0.351702 -0.347377 -0.342057 -0.333891 -0.331132 -0.321710 -0.313968 -0.313023 -0.303966 -0.300775 -0.289012 -0.280589 -0.274784 -0.264067 -0.257719 -0.245579 -0.243928 -0.233423 -0.229524 -0.226870 -0.225291 -0.220971 -0.214879 -0.207573 -0.079153 -0.053602 -0.046886 -0.044159 -0.025993 0.006982 0.042595 0.048967 0.057353 0.069686 0.073569 0.079590 0.081975 0.082499 0.088381 0.089514 0.101543 0.108216 0.110247 0.112629 0.117867 0.121263 0.123848 0.124474 0.128792 0.130334 0.136268 0.138821 0.140774 0.142325 0.146103 0.151503 0.156538 0.161994 0.166042 0.168624 0.174778 0.181741 0.184665 0.188810 0.194397 0.199607 0.203190 0.206461 0.209166 0.212059 0.221142 0.222471 0.226667 0.231769 0.236785 0.240082 0.246467 0.247617 0.250767 0.263760 0.266046 0.274058 0.276081 0.280090 0.283563 0.288200 0.299076 0.301108 0.308597 0.309362 0.318425 0.321916 0.323313 0.326398 0.332426 0.337160 0.342122 0.347540 0.350198 0.354341 0.356163 0.361644 0.365038 0.367467 0.373309 0.376703 0.381830 0.384199 0.390181 0.391616 0.398453 0.402462 0.410889 0.413190 0.418145 0.421689 0.426794 0.430818 0.438995 0.441319 0.457663 0.462799 0.468491 0.474934 0.475473 0.485040 0.490242 0.494341 0.506491 0.516642 0.526371 0.544028 0.554028 0.555895 0.568959 0.574905 0.583430 0.604946 0.608321 0.614507 0.619838 0.629434 0.635752 0.642521 0.649584 0.660942 0.663029 0.681259 0.691449 0.711813 0.712560 0.723351 0.733074 0.743139 0.753151 0.764660 0.784806 0.794923 0.801463 0.808234 0.824254 0.832660 0.844265 0.866825 0.875440 0.880433 0.897484 0.902213 0.909183 0.914047 0.924120 0.926102 0.932759 0.940906 0.952727 0.969800 0.987231 0.993918 1.003760 1.006847 1.013102 1.030319 1.034414 1.045288 1.048738 1.059065 1.067285 1.070788 1.100854 1.103010 1.108336 1.112114 1.112972 1.135631 1.143225 1.153011 1.165669 1.170135 1.186278 1.200265 1.209226 1.232956 1.239759 1.250535 1.267427 1.303938 1.308973 1.326233 1.356054 1.373162 1.422590 1.448472 1.455376 1.497458 1.506070 1.586120 1.646349 1.722794 1.769468 1.820491 22.313405 22.339321 22.427008 22.449702 22.486233 22.495559 22.506642 22.547280 22.549202 22.562363 22.583284 22.606361 22.624086 22.633332 22.638574 22.667991 22.672689 22.720968 22.769388 31.466017 31.495133 31.506002 31.545057 31.562107 41.480571 41.530885 41.541917 41.571973 29.117314 29.118876 29.117947 29.117478 22.043984 22.044643 22.045895 22.047203 22.045832 15.959139 15.955441 15.952779 15.955325 15.956239 15.957876 15.958112 15.957883 15.959988 15.958800 15.950391 15.955722 15.955914 15.955967 15.955393 15.955353 15.956250 15.954936 15.956144 2.035220 2.014233 2.442535 2.478002 1.966626 2.605251 1.931525 2.074669 2.109244 1.501152 1.586994 1.755820 1.841965 1.822134 1.585290 1.604476 1.716837 1.548437 1.686968 1.701171 1.646383 1.582708 1.441509 1.521269 1.628725 1.461676 1.412989 1.535609 1.481673 1.658156 1.429244 1.338884 1.262754 1.333833 1.386927 1.580058 1.663081 1.392848 1.374292 1.447268 1.329938 1.452694 1.395781 1.270960 1.214354 1.188219 1.605664 1.556714 1.453547 1.356045 1.166215 1.393165 1.143636 1.305831 2.087084 1.114449 1.637307 1.722961 1.368597 1.408694 2.157414 2.212040 2.090303 1.684387 1.604862 1.940067 2.236778 1.136573 2.195356 1.265265 2.062487 2.202370 2.233149 1.717457 1.767387 1.886692 1.382081 1.424513 1.951791 2.131398 2.030371 1.850214 1.544114 1.680646 1.430180 1.855648 1.361001 1.322615 1.610614 1.646853 1.539205 1.381380 1.279647 1.472591 1.626737 1.575292 1.570676 1.520777 1.556284 1.423082 1.565795 1.762393 1.371577 1.617635 1.545467 1.326353 1.367060 1.740469 1.087226 1.432949 1.648454 1.862218 1.444448 1.475970 1.635708 1.908896 1.893390 1.715555 1.486151 1.783404 1.672335 1.523107 1.434414 1.810014 1.682445 1.492024 1.590348 1.449529 1.547218 1.625284 1.479313 1.431008 1.529377 1.764102 1.542203 1.511891 1.494249 1.876148 1.838759 1.551288 1.688559 1.564792 1.608907 1.594607 1.802374 1.896307 1.853562 1.927220 2.014455 1.828608 1.785016 1.729586 1.913159 1.760876 1.891825 1.953480 2.621914 1.907870 2.188075 1.996390 2.208838 1.699557 1.927924 2.027889 2.299179 1.980323 2.002360 2.237187 1.754586 2.518739 2.515224 2.205378 1.928949 1.945746 2.068727 2.084122 1.929183 1.956364 2.348149 2.758257 2.005747 2.264308 2.271403 2.486077 3.192279 2.086585 2.320006 2.334378 2.383591 2.427849 2.786967 2.388198 2.139590 2.168600 2.347073 1.837037 2.158421 2.236466 2.341362 2.630564 2.343689 2.240533 2.425437 2.553878 2.649343 2.474339 2.679913 2.668828 2.695031 2.548705 2.696196 2.688349 2.692091 2.789524 2.764781 2.822595 2.754977 2.918427 2.814770 2.908070 2.879169 2.803267 2.799192 2.917142 2.822745 2.826282 3.008245 2.794662 2.791188 2.950913 2.899594 2.993627 2.936779 2.827608 2.765612 2.692464 2.820892 2.844972 2.749019 2.768465 2.702399 2.820477 2.691391 2.784370 2.777628 2.611688 2.733992 2.738107 2.879466 2.981681 2.888727 2.844398 3.008871 3.017754 2.957282 2.749809 3.158237 3.228523 3.186303 3.018461 3.646287 3.442838 3.808766 3.250481 4.048882 4.126244 4.689253 5.022762 5.213846 5.180568 57.408189 57.407495 57.412450 57.402058 57.401126 57.406148 57.414506 57.405626 57.400108 57.408347 57.404818 57.390622 57.372816 57.397230 57.382742 57.392870 57.391191 57.396701 57.381715 80.073236 80.069861 80.070896 80.069178 80.070967 105.852086 105.848509 105.842310 105.843874 1.304731244030D+03 PT25008S 2017-08-29T07:42:38.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13230 0.85939 0.93893 0.91384 1.02908 1.07350 1.34196 0.22928 0.30390 0.45052 1.13228 0.85946 0.94640 0.90430 1.11941 1.00959 1.33815 0.31291 0.26598 0.49104 1.13229 0.85947 0.94356 0.91789 1.12581 1.26013 1.07673 0.31424 0.45833 0.31808 1.13227 0.85955 0.94319 0.89001 1.08640 1.06507 1.32069 0.28100 0.33683 0.50048 1.15914 0.83095 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0.02446 0.13904 0.20986 1.17434 0.81399 0.77559 0.23703 0.89083 0.86121 0.82474 0.05667 0.08665 0.06824 1.17429 0.81413 0.73710 0.52216 0.79555 0.86600 0.95864 -0.00326 -0.01762 0.15344 1.17421 0.81406 0.71971 0.71782 0.90467 0.90055 0.89395 0.21202 0.16578 0.16458 1.17441 0.81419 0.78223 0.46920 0.84266 0.88825 0.84861 0.22095 0.18031 0.19142 1.17422 0.81424 0.72734 0.68154 0.93456 0.88647 0.90688 0.24579 0.16097 0.19492 1.17435 0.81390 0.75918 0.34022 0.85441 0.90577 0.85102 -0.04830 -0.15098 -0.04633 1.17434 0.81401 0.75191 0.53085 0.85725 0.92341 0.86198 0.16498 0.22013 0.13623 1.17434 0.81401 0.75325 0.52366 0.85956 0.91162 0.87042 0.22567 0.06258 0.21307 1.17438 0.81411 0.75666 0.50356 0.85673 0.90650 0.86084 0.19611 -0.00987 0.17309 1.17438 0.81410 0.75663 0.50657 0.84746 0.92536 0.85110 0.12246 0.16176 0.08195 1.17438 0.81414 0.75515 0.51627 0.84880 0.91478 0.86376 0.11114 0.08305 0.16418 0.52052 0.22918 0.51065 0.17261 0.52161 0.23056 0.51763 0.20964 0.52217 0.28347 0.51924 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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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 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H H H H H H H H H H H H H H H H H H -0.322314 -0.472884 -0.454469 -0.435206 -0.190255 -0.082386 -0.373531 -0.214589 -0.074387 -0.217636 -0.004989 -0.153041 -0.066116 -0.335757 0.245935 -0.208126 -0.130498 0.207588 -0.010428 -0.630901 -0.340664 -0.698927 0.526231 -0.395726 -0.432213 -0.228393 -0.224843 -0.240328 0.233094 0.260683 0.234271 0.282328 0.190440 0.225944 0.406415 0.376782 0.287384 0.254747 0.352093 0.342398 0.222720 0.215469 0.211816 0.258461 0.208394 0.251647 0.230244 0.227570 0.226838 0.228265 0.230849 0.00000 -1.94030520e+00 6.05745305e-01 4.41560752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9318 1.5397 1.1223 5.2870 -177.0040 -166.9487 -165.1089 8.2395 2.8856 6.2514 -7.3168 2.7385 4.5783 8.2395 2.8856 6.2514 -156.4021 24.1913 -46.4020 -78.1338 111.7305 11.0891 -80.7085 21.2670 -28.3805 24.4906 -18001.3744 -2494.5177 -1546.9449 657.8826 201.1840 483.5668 -7.3714 -5.0969 -4.1871 -3433.2210 -3162.6132 -700.2144 265.8418 -76.1320 234.0318 0 -1310.8094098 6.249E-9 4.526E-5 -5.4398686,2.0359972,3.4038713,6.1258837,2.1453935,4.6477267 C01 [X(C19H23N5O4)] -1.9403052 0.6057453 0.4415608 @ 0.000030594 -0.000048719 0.000101812 -0.000138568 0.000090920 0.000019750 0.000024601 -0.000071221 -0.000160035 -0.000040767 0.000004795 -0.000020880 0.000064824 -0.000035326 -0.000093738 0.000023066 -0.000001911 -0.000102378 -0.000049847 -0.000046763 -0.000076633 0.000022297 0.000066026 0.000009796 -0.000001937 -0.000000139 0.000029130 0.000040760 -0.000013194 -0.000006917 -0.000129086 0.000089862 0.000015647 0.000003532 -0.000025523 0.000246491 0.000053566 0.000047266 -0.000086642 0.000034504 -0.000007737 0.000042099 -0.000010000 -0.000015231 0.000000766 -0.000038336 -0.000015075 0.000029929 0.000017697 0.000034960 0.000065528 0.000046149 0.000014366 0.000033067 -0.000009504 -0.000019556 0.000000502 0.000023265 0.000011549 -0.000023069 -0.000034777 -0.000066031 -0.000103210 -0.000018898 -0.000019789 0.000004224 0.000003637 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0.000001375 -0.000001987 -0.000004147 0.000003212 0.000000784 -0.000000804 362.2343999999997 AuxInfo=1/0/N:22,28,26,27,24,25,20,14,21,16,19,23,13,17,12,10,18,15,11,9,8,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.3,17.3,18.3,20.2,21.2,22.2/rA:51OOOONN2NN2N2CCCCCC3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s8;s5s6;s6s15;s7s9s17;s7;s19;s8s9;s19;s20;s23;s23;s24;s25;s26s27;s10;s11;s12;s13;s14;s14;s2;s3;s16;s19;s4;s7;s20;s20;s22;s22;s22;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000114854 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H23N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2343999999997 0 1 AuxInfo=1/0/N:22,28,26,27,24,25,20,14,21,16,19,23,13,17,12,10,18,15,11,9,8,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.3,17.3,18.3,20.2,21.2,22.2/rA:51OOOONN2NN2N2CCCCCC3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s8;s5s6;s6s15;s7s9s17;s7;s19;s8s9;s19;s20;s23;s23;s24;s25;s26s27;s10;s11;s12;s13;s14;s14;s2;s3;s16;s19;s4;s7;s20;s20;s22;s22;s22;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6800.inp" -scrdir="/scratch/" chk=000114854-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 000114854 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 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 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 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 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 (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| 0.000343 0.000064 0.066796 0.024200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.116108e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2565.5793160422 326 764 326 102 102 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 51 51 51 1.00e+00 60 F C19H23N5O4 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 0 362.2343999999997 AuxInfo=1/0/N:22,28,26,27,24,25,20,14,21,16,19,23,13,17,12,10,18,15,11,9,8,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.3,17.3,18.3,20.2,21.2,22.2/rA:51OOOONN2NN2N2CCCCCC3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s8;s5s6;s6s15;s7s9s17;s7;s19;s8s9;s19;s20;s23;s23;s24;s25;s26s27;s10;s11;s12;s13;s14;s14;s2;s3;s16;s19;s4;s7;s20;s20;s22;s22;s22;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3482504 0.0721636 0.0684758 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= 23005 NPrTT= 118027 LenC2= 17857 LenP2D= 54023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.07D-03 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 306 306 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1310.41512276397 -1310.43302013947 -0.017897375498 -1310.71721941971 -0.284199280240 -1310.69652238859 0.020697031116 -1310.79600287094 -0.099480482351 -1310.80850151442 -0.012498643475 -1310.80904836491 -0.000546850491 -1310.80927437635 -0.000226011446 -1310.80928659123 -0.000012214877 -1310.80941876377 -0.000132172534 -1310.80941894460 -0.000000180838 -1310.80941930156 -0.000000356958 -1310.80941956163 -0.000000260067 -1310.80941958378 -0.000000022151 -1310.80941958489 -0.000000001111 -1310.80941958505 -0.000000000161 -1310.80941958515 -0.000000000101 -1310.80941959 17 1.304731246237e+03 -8.189110190814e+03 3.007990208950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438350263. IVT= 342584 IEndB= 342584 NGot= 2818572288 MDV= 1397704754 LenX= 1397704754 LenY= 1397598037 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= 53301 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438022831. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 4.73D+02 1.48D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.17D+02 2.73D+00. 153 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.43D-01 6.83D-02. 153 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 4.21D-04 1.05D-03. 109 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 6.12D-08 2.14D-05. 13 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 7.37D-12 2.99D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.62D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 737 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.120 17.999 246.079 7.630 -9.860 204.369 474.680 44.174 490.046 34.694 -52.382 388.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5421.300S 2017-08-29T07:54:08.000+02:00 -18.79508 -18.75999 -18.75807 -18.75436 -14.08534 -14.04233 -14.03099 -14.01852 -14.01221 -10.01374 -10.00636 -9.99504 -9.98326 -9.98284 -9.97209 -9.96866 -9.96665 -9.95671 -9.95398 -9.95228 -9.92459 -9.91846 -9.91362 -9.91356 -9.91317 -9.91223 -9.91196 -9.89406 -0.98992 -0.96417 -0.94224 -0.92797 -0.92066 -0.91633 -0.88690 -0.84218 -0.81506 -0.78577 -0.74181 -0.72394 -0.71263 -0.70237 -0.68573 -0.68102 -0.63626 -0.62891 -0.62090 -0.61128 -0.58210 -0.56734 -0.55747 -0.54900 -0.54116 -0.53393 -0.52274 -0.49722 -0.48984 -0.47773 -0.47322 -0.46942 -0.46479 -0.44658 -0.44035 -0.43673 -0.42942 -0.42112 -0.42052 -0.41634 -0.40925 -0.40212 -0.39592 -0.39313 -0.38642 -0.38026 -0.37698 -0.37227 -0.36676 -0.35617 -0.35170 -0.34738 -0.34206 -0.33389 -0.33113 -0.32171 -0.31397 -0.31302 -0.30397 -0.30077 -0.28901 -0.28059 -0.27478 -0.26406 -0.25772 -0.24558 -0.24392 -0.23342 -0.22952 -0.22687 -0.22529 -0.22097 -0.21488 -0.20757 -0.07915 -0.05360 -0.04688 -0.04416 -0.02599 0.00698 0.04260 0.04897 0.05735 0.06969 0.07357 0.07959 0.08197 0.08250 0.08838 0.08951 0.10155 0.10822 0.11025 0.11263 0.11787 0.12127 0.12385 0.12448 0.12879 0.13033 0.13627 0.13882 0.14078 0.14233 0.14610 0.15150 0.15654 0.16200 0.16603 0.16863 0.17478 0.18174 0.18466 0.18881 0.19440 0.19961 0.20319 0.20646 0.20917 0.21206 0.22114 0.22249 0.22668 0.23178 0.23680 0.24008 0.24646 0.24762 0.25078 0.26376 0.26606 0.27406 0.27609 0.28010 0.28358 0.28820 0.29908 0.30111 0.30860 0.30936 0.31844 0.32193 0.32332 0.32640 0.33243 0.33717 0.34212 0.34754 0.35020 0.35435 0.35616 0.36165 0.36504 0.36747 0.37332 0.37670 0.38183 0.38420 0.39018 0.39162 0.39846 0.40246 0.41090 0.41319 0.41814 0.42169 0.42680 0.43080 0.43898 0.44132 0.45766 0.46280 0.46849 0.47493 0.47547 0.48504 0.49023 0.49433 0.50648 0.51663 0.52637 0.54404 0.55402 0.55589 0.56896 0.57491 0.58342 0.60495 0.60834 0.61451 0.61984 0.62943 0.63577 0.64251 0.64959 0.66097 0.66302 0.68127 0.69146 0.71181 0.71256 0.72336 0.73307 0.74313 0.75315 0.76466 0.78481 0.79493 0.80146 0.80823 0.82425 0.83266 0.84426 0.86683 0.87544 0.88044 0.89749 0.90221 0.90918 0.91405 0.92412 0.92609 0.93276 0.94091 0.95273 0.96980 0.98722 0.99392 1.00376 1.00685 1.01311 1.03032 1.03442 1.04529 1.04874 1.05907 1.06729 1.07078 1.10085 1.10301 1.10834 1.11211 1.11297 1.13563 1.14323 1.15301 1.16568 1.17013 1.18628 1.20027 1.20924 1.23296 1.23979 1.25054 1.26744 1.30394 1.30899 1.32624 1.35607 1.37317 1.42259 1.44846 1.45538 1.49745 1.50609 1.58615 1.64636 1.72280 1.76947 1.82050 22.31340 22.33932 22.42701 22.44970 22.48624 22.49556 22.50664 22.54728 22.54920 22.56236 22.58329 22.60636 22.62409 22.63333 22.63857 22.66799 22.67269 22.72097 22.76939 31.46602 31.49513 31.50601 31.54506 31.56211 41.48057 41.53088 41.54193 41.57198 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 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 H H H H H H H H H H H H H H H H H H H H H H H -0.322331 -0.472904 -0.454452 -0.435197 -0.190356 -0.082383 -0.373491 -0.214641 -0.074422 -0.217572 -0.004981 -0.153109 -0.065990 -0.335862 0.245996 -0.208071 -0.130585 0.207626 -0.010529 -0.630922 -0.340534 -0.698950 0.526152 -0.395611 -0.432262 -0.228410 -0.224814 -0.240329 0.233073 0.260697 0.234276 0.282312 0.190459 0.225961 0.406415 0.376784 0.287362 0.254772 0.352089 0.342392 0.222725 0.215492 0.211831 0.258480 0.208410 0.251643 0.230229 0.227588 0.226845 0.228251 0.230847 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 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 -0.322331 -0.066489 -0.077667 -0.083108 -0.190356 -0.082383 -0.031099 -0.214641 -0.074422 0.015501 0.255716 0.081167 0.216323 0.080557 0.245996 0.079291 -0.130585 0.207626 0.244243 -0.192705 -0.088890 -0.020229 0.526152 -0.165382 -0.204674 -0.001565 0.003437 -0.009482 0.00000 -1.96943125e+00 -5.19141067e-01 -4.23210679e-01 3.07119658e+02 1.79991798e+01 2.46078895e+02 7.62955944e+00 -9.86006263e+00 2.04369195e+02 -0.0008 -0.0007 0.0001 0.6242 5.1629 9.3408 15.9786 16.8228 28.0313 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8781 16.8108 27.8621 32.7934 42.2663 52.8193 72.8925 82.9265 95.6692 108.9356 117.2259 144.4436 159.8470 166.5256 193.0714 218.8897 226.9758 252.0258 261.6967 268.5175 287.9541 301.7510 318.3834 330.0907 341.0997 360.6035 383.4351 393.1681 403.5371 443.7672 458.7141 495.6937 500.2638 527.8358 538.9523 547.9436 554.8615 567.5510 591.9286 600.9563 616.5071 617.6517 638.1824 658.7254 664.0808 699.4582 705.9117 748.6490 761.2482 787.0826 791.7946 808.4380 829.1355 839.6433 848.0045 854.0265 875.8011 889.6658 904.0512 922.0410 925.3256 941.6879 946.9163 958.8359 976.7375 984.9724 989.3907 990.2136 996.5697 1016.7215 1019.3854 1027.0415 1037.8290 1056.7349 1067.0642 1085.0467 1092.1586 1096.5046 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