Gaussian 09 GINC-KIMIK2100 CBGUSER 000147705 EM64L-G09RevD.01 23-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 374.2896999999997 0 1 AuxInfo=1/0/N:27,28,29,21,24,22,25,23,26,14,17,15,18,16,19,12,30,8,9,10,13,20,11,7,6,3,4,2,5,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,26.2,27.2/rA:49ONN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2;s7;s7;s7;s2s4;s2s3;s3s11;s8;s9;s10;s8;s9;s10;s5s6s13;s14;s15;s16;s17;s18;s19;s21s24;s22s25;s23s26;s4s5;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30696.inp" -scrdir="/scratch/" chk=000147705.chk nprocshared=8 mem=21GB #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 000147705 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 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 5 49 7 11 12 12 13 11 30 20 30 20 48 8 9 10 14 17 15 18 16 19 13 31 20 21 32 22 33 23 34 24 35 25 36 26 37 27 38 28 39 29 40 27 41 28 42 29 43 44 45 46 47 1.3819 0.9728 1.4431 1.3644 1.3732 1.3184 1.3655 1.3627 1.3078 1.3832 1.3857 1.2863 1.0259 1.5701 1.5727 1.5726 1.3574 1.3572 1.3562 1.3561 1.3562 1.3562 1.3873 1.0824 1.4477 1.3948 1.0784 1.3948 1.0846 1.3948 1.0787 1.395 1.0844 1.3949 1.0797 1.3948 1.0844 1.3947 1.0864 1.3947 1.0861 1.3949 1.0863 1.395 1.0861 1.3949 1.0863 1.3949 1.0861 1.0861 1.0861 1.0861 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 11 12 11 1 1 20 20 2 2 2 8 8 9 7 7 14 7 7 15 7 7 16 2 2 4 2 2 3 3 3 11 8 8 21 9 9 22 10 10 23 8 8 24 9 9 25 10 10 26 5 5 6 14 14 27 15 15 28 16 16 29 17 17 27 18 18 28 19 19 29 21 21 24 22 22 25 23 23 26 4 4 5 1 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 49 11 12 12 13 30 20 30 30 48 8 9 10 9 10 10 14 17 17 15 18 18 16 19 19 4 13 13 3 31 31 11 20 20 21 32 32 22 33 33 23 34 34 24 35 35 25 36 36 26 37 37 6 13 13 27 38 38 28 39 39 29 40 40 27 41 41 28 42 42 29 43 43 24 44 44 25 45 45 26 46 46 5 47 47 101.9877 127.1162 125.9027 106.981 104.1536 109.7015 116.2282 116.146 127.6258 108.8987 101.5716 112.5054 112.5171 114.4413 114.4413 101.85 117.1249 117.1348 125.7403 117.0199 117.0389 125.9412 117.0224 117.0399 125.9376 125.8119 104.6853 129.5027 112.5027 123.002 124.4945 111.6773 128.3543 119.9684 117.1333 127.435 115.2223 117.0299 124.1957 118.7597 117.0334 127.213 115.6121 117.1273 124.2889 118.5828 117.0279 127.0585 115.7849 117.0251 124.665 118.3086 132.0958 107.9944 119.9098 120.0015 120.0836 119.9048 119.9983 120.006 119.9946 119.9978 120.0781 119.9173 119.9919 120.018 119.9899 119.9951 120.0778 119.9206 120.0063 120.0074 119.9862 120.0056 120.0041 119.9896 120.0077 119.9913 120.0004 119.9997 120.0024 119.9976 125.2073 120.7057 114.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 11 11 11 12 12 12 7 7 12 12 7 7 11 11 13 13 12 12 30 30 11 11 1 1 30 30 1 1 20 20 48 48 2 2 9 9 10 10 2 2 8 8 10 10 2 2 8 8 9 9 7 7 17 17 7 7 14 14 7 7 18 18 7 7 15 15 7 7 19 19 7 7 16 16 2 2 4 4 3 3 11 11 8 8 32 32 9 9 33 33 10 10 34 34 8 8 35 35 9 9 36 36 10 10 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 43 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 5 5 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 13 13 11 11 30 30 20 20 20 20 30 30 30 30 20 20 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 27 27 27 27 28 28 28 28 29 29 29 29 20 30 8 9 10 8 9 10 4 13 4 13 3 31 3 31 2 31 11 20 2 13 5 47 6 13 6 13 4 47 4 47 5 13 14 17 14 17 14 17 15 18 15 18 15 18 16 19 16 19 16 19 21 32 21 32 24 35 24 35 22 33 22 33 25 36 25 36 23 34 23 34 26 37 26 37 3 20 3 20 5 6 5 6 27 38 27 38 28 39 28 39 29 40 29 40 27 41 27 41 28 42 28 42 29 43 29 43 24 44 24 44 25 45 25 45 26 46 26 46 21 44 21 44 22 45 22 45 23 46 23 46 89.2688 -90.7792 -120.0486 117.1318 2.777 60.0058 -62.8138 -177.1687 0.0453 -179.9867 179.9992 -0.0327 179.9776 -0.3492 0.023 179.6961 -0.0021 -179.6695 -0.0198 179.97 179.9738 0.0138 -0.015 179.9924 -0.0324 179.9742 -179.978 0.0287 -179.9531 0.0399 -0.0075 179.9855 0.001 179.9938 -121.4803 58.4885 0.0017 179.9705 117.0235 -63.0077 175.2703 -4.7606 60.0052 -120.0257 -64.0333 115.9359 -115.2698 64.7047 0.0035 179.9779 124.042 -55.9836 179.987 5.5294 0.0213 -174.4363 -179.9793 -0.347 -0.0135 179.6187 179.9913 1.4036 0.0252 -178.5624 -179.9829 -4.3059 -0.0169 175.6601 179.9867 -4.5525 0.0148 175.4756 -179.98 0.4209 -0.0081 -179.6072 0.0335 -179.9573 179.9999 0.0091 179.9832 -0.0112 -0.0278 179.9779 -0.0124 -178.8552 175.1247 -3.7181 -0.0195 -179.6394 178.6479 -0.972 -0.0073 179.0459 -175.9993 3.0539 -0.0031 179.8623 -179.6571 0.2082 0.0029 179.0698 -176.1666 2.9003 -0.0062 -179.8981 179.6193 -0.2726 -0.0027 -179.7107 178.8422 -0.8658 0.0076 -179.6999 179.6275 -0.08 -0.0059 179.7817 -179.0606 0.727 0.0106 179.7187 -179.8548 -0.1467 0.001 179.7085 -179.0674 0.6401 0.0128 -179.7748 179.9047 0.1172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 294 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 49 49 49 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= 23871 NPrTT= 123943 LenC2= 20875 LenP2D= 65536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.69D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00687 0.00875 0.01157 0.01434 0.01510 0.01683 0.01775 0.01919 0.01948 0.01953 0.02081 0.02089 0.02140 0.02151 0.02156 0.02156 0.02157 0.02158 0.02159 0.02163 0.02166 0.02185 0.02190 0.02214 0.02241 0.02266 0.02281 0.02290 0.02327 0.02360 0.02399 0.02410 0.02434 0.02479 0.02530 0.02577 0.02666 0.02694 0.02769 0.03013 0.03170 0.03383 0.04499 0.08389 0.09630 0.10224 0.15051 0.15717 0.15818 0.15888 0.15969 0.15974 0.15995 0.15998 0.16000 0.16003 0.16006 0.16007 0.16025 0.16033 0.16058 0.16069 0.16122 0.16368 0.17392 0.19263 0.21394 0.21686 0.21945 0.21965 0.21995 0.22018 0.22045 0.22401 0.23279 0.23500 0.23748 0.24124 0.24486 0.24778 0.24928 0.25462 0.25820 0.26689 0.28093 0.29284 0.31441 0.32251 0.33445 0.34114 0.35077 0.35241 0.35244 0.35252 0.35259 0.35268 0.35270 0.35273 0.35277 0.35292 0.35480 0.35670 0.35900 0.36154 0.36407 0.36493 0.36640 0.37249 0.38707 0.41107 0.42386 0.42540 0.42647 0.42735 0.43576 0.44039 0.44244 0.44547 0.46052 0.46255 0.46449 0.46481 0.46528 0.46530 0.47032 0.48571 0.48949 0.50584 0.51186 0.51700 0.51923 0.52559 0.52811 0.53098 0.53382 0.53762 0.54291 0.59825 0.63273 0.71501 RFO step: Lambda=-1.13111899D-07. 1 2 0.00118929 0.00000079 0.00000040 0.00000020 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 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 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 2.73359 1.88977 2.86425 2.65298 2.65650 2.54610 2.64129 2.62622 2.50321 2.78724 2.63011 2.46361 1.96354 2.94510 2.95484 2.93543 2.68447 2.67033 2.67323 2.68729 2.68549 2.67127 2.67644 2.04976 2.76320 2.66399 2.07190 2.67435 2.06561 2.66342 2.07123 2.67161 2.06500 2.66280 2.07135 2.67311 2.06398 2.67312 2.07055 2.66597 2.07051 2.67352 2.07055 2.66717 2.07085 2.67482 2.07020 2.66681 2.07072 2.07053 2.07032 2.07042 2.06575 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0.00545 0.00677 3.13588 -3.12032 0.00878 0.00156 3.13376 -3.13114 0.00105 -0.01222 3.14128 3.12697 -0.00272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000014 0.004760 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.934035e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 5 49 7 11 12 12 13 11 30 20 30 20 48 8 9 10 14 17 15 18 16 19 13 31 20 21 32 22 33 23 34 24 35 25 36 26 37 27 38 28 39 29 40 27 41 28 42 29 43 44 45 46 47 1.4466 1.0 1.5157 1.4039 1.4058 1.3473 1.3977 1.3897 1.3246 1.4749 1.3918 1.3037 1.0391 1.5585 1.5636 1.5534 1.4206 1.4131 1.4146 1.4221 1.4211 1.4136 1.4163 1.0847 1.4622 1.4097 1.0964 1.4152 1.0931 1.4094 1.096 1.4138 1.0928 1.4091 1.0961 1.4145 1.0922 1.4146 1.0957 1.4108 1.0957 1.4148 1.0957 1.4114 1.0958 1.4155 1.0955 1.4112 1.0958 1.0957 1.0956 1.0956 1.0931 -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 = 0.0001|-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 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 5 7 7 11 12 11 1 1 20 20 2 2 2 8 8 9 7 7 14 7 7 15 7 7 16 2 2 4 2 2 3 3 3 11 8 8 21 9 9 22 10 10 23 8 8 24 9 9 25 10 10 26 5 5 6 14 14 27 15 15 28 16 16 29 17 17 27 18 18 28 19 19 29 21 21 24 22 22 25 23 23 26 4 4 5 1 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 49 11 12 12 13 30 20 30 30 48 8 9 10 9 10 10 14 17 17 15 18 18 16 19 19 4 13 13 3 31 31 11 20 20 21 32 32 22 33 33 23 34 34 24 35 35 25 36 36 26 37 37 6 13 13 27 38 38 28 39 39 29 40 40 27 41 41 28 42 42 29 43 43 24 44 44 25 45 45 26 46 46 5 47 47 105.2905 125.8017 128.2854 105.5276 104.5147 113.3143 116.1488 116.0517 127.0205 113.4636 105.8771 108.2088 110.8077 111.8674 113.2442 106.7844 118.4501 123.163 118.3854 122.9736 118.6164 118.375 118.1312 123.4932 118.3227 126.4302 106.0113 127.5372 113.2102 122.3855 124.4028 110.734 128.6202 120.6035 121.0181 119.8045 119.1714 120.687 120.1233 119.1839 121.0798 119.4689 119.4329 120.7308 120.1714 119.0693 121.0196 119.5336 119.4407 120.7188 120.3474 118.933 125.2522 107.7845 126.9633 120.1625 119.6141 120.2225 120.4872 119.4239 120.0889 120.1522 119.6244 120.22 120.5146 119.4175 120.0627 120.1488 119.6511 120.1981 120.5391 119.4023 120.0584 119.1824 120.363 120.4508 119.2684 120.393 120.3363 119.174 120.4073 120.4151 123.342 120.9765 115.6812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 49 49 11 11 11 12 12 12 7 7 12 12 7 7 11 11 13 13 12 12 30 30 11 11 1 1 30 30 1 1 20 20 48 48 2 2 9 9 10 10 2 2 8 8 10 10 2 2 8 8 9 9 7 7 17 17 7 7 14 14 7 7 18 18 7 7 15 15 7 7 19 19 7 7 16 16 2 2 4 4 3 3 11 11 8 8 32 32 9 9 33 33 10 10 34 34 8 8 35 35 9 9 36 36 10 10 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 5 5 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 13 13 11 11 30 30 20 20 20 20 30 30 30 30 20 20 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 27 27 27 27 28 28 28 28 29 29 29 20 30 8 9 10 8 9 10 4 13 4 13 3 31 3 31 2 31 11 20 2 13 5 47 6 13 6 13 4 47 4 47 5 13 14 17 14 17 14 17 15 18 15 18 15 18 16 19 16 19 16 19 21 32 21 32 24 35 24 35 22 33 22 33 25 36 25 36 23 34 23 34 26 37 26 37 3 20 3 20 5 6 5 6 27 38 27 38 28 39 28 39 29 40 29 40 27 41 27 41 28 42 28 42 29 43 29 43 24 44 24 44 25 45 25 45 26 46 26 46 21 44 21 44 22 45 22 45 23 46 23 85.8777 -103.5091 -51.6184 -171.6984 71.5442 120.2032 0.1232 -116.6341 -4.6107 173.8088 -177.9557 0.4638 -173.5388 6.0433 -0.4162 179.1659 0.1774 -179.3949 0.1343 177.7455 179.9794 1.8954 1.051 -179.1576 -2.9644 177.0397 -172.3894 7.6146 -175.905 4.2934 -6.4711 173.7274 4.0495 -175.9553 -47.5144 132.0277 70.1449 -110.313 -169.1228 10.4193 112.0711 -70.1165 -4.1825 173.6298 -128.6003 49.2121 171.6355 -5.6714 -69.5655 113.1275 54.0043 -123.3027 -179.725 1.1781 0.7107 -178.3862 179.6251 -2.3348 -0.8326 177.2076 178.5106 -0.6054 0.6933 -178.4227 -179.2589 -0.1657 -1.3447 177.7485 -178.7629 -0.3327 -1.3141 177.1161 178.2378 -1.4323 0.9357 -178.7344 -0.3853 -178.217 178.0109 0.1792 178.2107 -1.7852 -4.3851 175.6191 -0.0462 -179.6956 179.0563 -0.5931 0.3375 -179.6006 179.4617 -0.4763 0.6921 -179.9691 -177.7387 1.6001 0.2954 179.4704 -177.7661 1.409 0.9645 -179.5407 -178.1296 1.3653 0.0606 -179.8032 179.7353 -0.1285 -0.5042 -179.7927 179.143 -0.1454 -0.735 179.8093 179.2027 -0.2531 0.3284 179.6429 -179.0064 0.308 0.3825 179.6703 -178.7872 0.5006 0.0898 179.5459 -179.4023 0.0538 -0.702 179.9836 179.1609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.2896999999997 AuxInfo=1/0/N:27,28,29,21,24,22,25,23,26,14,17,15,18,16,19,12,30,8,9,10,13,20,11,7,6,3,4,2,5,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,26.2,27.2/rA:49ONN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2;s7;s7;s7;s2s4;s2s3;s3s11;s8;s9;s10;s8;s9;s10;s5s6s13;s14;s15;s16;s17;s18;s19;s21s24;s22s25;s23s26;s4s5;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.294581 0.000000 4.838061 2.238164 0.000000 3.589853 2.427844 3.604698 0.000000 1.381944 3.912894 3.620190 2.391666 0.000000 2.870417 4.541615 2.936789 4.268381 2.439904 0.000000 6.398589 1.443055 3.621759 3.032893 5.043928 5.960397 0.000000 7.240743 2.335926 4.070241 4.064422 5.898963 6.569586 1.570086 0.000000 7.390982 2.508634 4.332345 4.133913 6.053875 6.807705 1.572715 2.642347 0.000000 6.231316 2.508738 4.710017 2.642321 5.004546 6.506181 1.572636 2.642281 2.441804 0.000000 3.948030 1.364397 2.277877 1.362721 2.570530 3.620465 2.513999 3.448030 3.600568 2.892373 0.000000 5.673463 1.373168 1.318358 3.523712 4.337251 4.180033 2.508388 2.909086 3.161585 3.834199 2.200346 0.000000 3.578507 2.178510 1.365509 2.487327 2.290479 2.368045 3.592423 4.297366 4.515640 4.246400 1.387307 2.117327 0.000000 8.507911 3.374093 4.875137 5.337476 7.147029 7.604652 2.500213 1.357392 2.848487 3.625561 4.637058 3.614899 5.365228 0.000000 8.569831 3.736514 5.643039 5.153544 7.252222 8.139446 2.500138 3.135778 1.356203 2.917058 4.811735 4.419042 5.821616 2.939542 0.000000 6.843468 3.482429 5.628456 3.374664 5.702750 7.326961 2.500130 2.847075 3.495699 1.356237 3.801236 4.756877 5.137349 3.793130 3.615572 0.000000 6.867024 2.795684 4.208443 3.993953 5.614260 6.334867 2.500221 1.357243 3.877155 3.162818 3.506202 3.345849 4.261446 2.415959 4.413423 2.986336 0.000000 7.221637 2.746420 3.967922 4.406672 5.924908 6.366909 2.500275 3.645368 1.356065 3.429964 3.687729 2.997597 4.286714 3.829555 2.416016 4.653979 4.804827 0.000000 5.897610 3.062279 5.040969 2.540268 4.782542 6.474765 2.500317 3.874832 2.838802 1.356182 3.082369 4.356816 4.393676 4.787772 3.366980 2.416112 4.432262 3.436684 0.000000 2.347861 3.557979 2.532578 2.984220 1.383168 1.286300 4.912149 5.636669 5.845382 5.298473 2.455010 3.537540 1.447732 6.767060 7.141811 6.108787 5.422405 5.551377 5.247452 0.000000 9.404853 4.499289 5.717708 6.391810 8.078018 8.394797 3.781940 2.348347 4.240343 4.797166 5.684306 4.566917 6.291897 1.394759 4.205361 4.679709 2.789768 5.174726 6.047324 7.644881 0.000000 9.562345 4.853387 6.535843 6.278204 8.270110 9.039162 3.781922 4.438214 2.346102 4.178698 5.907999 5.354691 6.811029 4.018932 1.394829 4.921753 5.755433 2.789788 4.335544 8.109839 5.177399 0.000000 7.128538 4.660566 6.751252 3.908998 6.166649 8.097910 3.781924 4.239063 4.601560 2.346178 4.703372 5.995374 6.066042 5.134246 4.575576 1.394833 4.254786 5.692970 2.789890 6.831775 5.956713 5.734679 0.000000 7.951375 4.083611 5.161047 5.321657 6.759861 7.264491 3.782107 2.348357 4.990048 4.457968 4.806629 4.357096 5.381722 2.789697 5.340816 4.053625 1.395006 5.932987 5.770177 6.484938 2.415981 6.616710 5.218009 0.000000 8.375470 4.139703 5.159335 5.681154 7.134751 7.482930 3.782051 4.811877 2.346029 4.551566 5.035009 4.258082 5.556567 4.709286 2.789723 5.728062 6.060868 1.394911 4.389821 6.751470 5.991630 2.415991 6.660331 7.103407 0.000000 6.225997 4.355491 6.269781 3.216175 5.327043 7.335715 3.781973 4.987715 4.124706 2.346027 4.143944 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2.568845 4.398410 4.623749 5.422544 4.021535 6.166077 6.467499 3.334597 5.668898 6.493931 3.996054 6.450774 5.524575 0.000000 6.339660 2.616144 3.632093 3.740495 5.097185 5.640994 2.740277 2.183665 3.128761 4.249676 3.117130 2.989738 3.672722 1.096404 3.078950 5.107631 3.430817 4.350455 5.124799 4.746125 2.167062 4.259040 6.477050 3.907327 5.246751 6.493971 3.435419 5.215198 7.080728 4.667640 3.331136 0.000000 8.630731 3.795456 5.406194 5.400115 7.295498 7.982087 2.837964 2.526676 2.178985 4.018834 4.875839 4.249668 5.715499 2.491755 1.093075 4.156248 3.345154 3.433469 5.340010 7.011672 3.285049 2.169385 5.525367 3.969686 3.913752 6.465689 3.951227 3.435929 6.553361 6.607112 4.023343 2.624017 0.000000 8.866990 4.193830 6.402552 5.221429 7.532471 8.831016 2.724595 3.114693 2.738392 2.180219 5.143653 5.181261 6.375443 4.375573 3.216568 1.096045 2.994428 3.283997 3.428228 7.637588 5.263358 4.065057 2.169336 4.183642 4.126819 3.906163 5.189971 4.469184 3.436566 6.515543 5.166004 4.923126 3.467581 0.000000 7.324991 4.001321 6.247461 3.799713 6.173826 7.955163 2.838084 2.177850 3.863272 2.577687 4.321045 5.340686 5.723071 3.430737 4.302027 2.460028 1.092751 4.895132 3.500917 6.674423 3.911112 5.566390 3.309894 2.166568 6.039237 4.146806 3.434286 6.331632 4.072965 4.928985 5.770492 4.343933 3.985210 2.486581 0.000000 8.150771 3.045517 4.260939 5.150845 6.727664 7.119625 2.743433 4.260790 2.181832 2.682045 4.266085 3.092593 4.834849 5.078281 3.431068 3.239751 5.166441 1.096113 3.096158 6.227045 6.451896 3.908676 4.040045 6.523055 2.169180 3.919897 7.081312 3.437126 4.341108 6.305378 2.705798 4.868133 4.343708 3.563670 5.044685 0.000000 5.467159 2.510540 3.862595 2.693593 4.188938 5.432753 2.844723 3.894396 3.977216 2.179735 2.497902 3.391895 3.379688 4.872903 5.316100 3.432008 4.419144 4.069333 1.092213 4.298783 6.044190 6.422272 3.911714 5.686458 5.431341 2.165356 6.400462 6.479253 3.433722 3.573483 4.062014 4.970872 5.679246 4.342375 4.145070 3.358004 0.000000 7.042765 4.859713 5.812851 4.962316 6.139364 6.987486 4.731720 3.450846 5.234630 6.024490 4.927480 5.412176 5.521521 2.171268 4.787197 6.619008 3.914630 6.597263 6.946616 6.161282 1.095688 5.856941 7.919006 3.434094 7.406414 8.200488 2.182159 7.092667 8.636455 5.576366 5.807009 2.485599 3.863436 6.266529 5.006601 7.183792 6.876650 0.000000 10.791310 5.627566 6.807163 7.658212 9.416081 9.694610 4.790073 4.943051 3.445345 5.742490 6.904493 5.611089 7.506194 4.881898 2.174122 5.611135 5.705202 3.908497 7.023841 8.885494 5.581599 1.095667 6.796308 6.313326 3.434804 8.003471 6.262273 2.177300 7.916109 8.875987 4.921822 4.699294 2.486483 4.788989 6.152394 5.004153 7.421717 5.909050 0.000000 9.944912 5.957995 8.080503 6.496351 8.725002 10.248502 4.723274 5.250876 4.935682 3.451720 6.666463 6.976741 7.909947 6.633298 5.619320 2.171113 4.787893 4.975356 3.915320 9.030424 7.452927 6.265658 1.095690 5.868830 5.704635 3.433979 7.129306 6.316361 2.182326 7.634978 7.030687 7.226464 5.954569 2.489780 3.837926 4.809193 5.007322 8.515162 7.002817 0.000000 7.954202 5.726081 7.724686 5.014897 7.069575 8.969112 4.785340 3.443267 5.696567 4.984527 5.769787 6.991119 7.059030 3.906833 5.641476 4.868502 2.172894 6.961192 5.852506 7.753374 3.433637 6.854512 5.624921 1.095845 7.978199 6.501880 2.177742 7.938386 6.403452 5.807789 7.475804 5.002985 4.879999 4.594824 2.483043 7.299271 6.308255 4.345434 7.106070 5.908569 0.000000 10.401510 5.145892 5.918900 7.483304 8.973993 8.978660 4.739349 6.022375 3.451848 4.914391 6.481747 4.778814 6.845443 6.587509 3.916323 4.993778 6.943586 2.170951 5.524834 8.265539 7.873130 3.434652 5.683002 8.174750 1.095504 6.149632 8.593201 2.182555 6.234073 8.650040 3.899007 6.229143 5.009216 4.883906 6.902534 2.489926 5.843623 8.457477 4.345710 6.091029 8.956199 0.000000 7.090712 4.909133 6.245780 4.717655 6.081437 7.513410 4.785271 5.749008 5.701251 3.444093 4.917176 5.755243 5.764987 6.971642 7.022298 3.906366 5.796227 5.501356 2.173387 6.452412 8.028768 7.981990 3.433558 7.033391 6.682736 1.095775 8.064607 7.845301 2.177466 5.358694 6.242042 7.254319 7.454874 5.001726 5.084334 4.630589 2.480907 8.977891 8.995536 4.345340 7.338876 6.853923 0.000000 7.838468 6.071974 7.575641 5.517324 7.070456 8.574438 5.505645 3.948175 6.242559 6.320453 6.028884 7.042037 6.999209 3.442197 5.853313 6.545576 3.447184 7.655406 7.250888 7.556401 2.183652 6.993464 7.603205 2.181753 8.558265 8.225203 1.095676 8.275040 8.386948 6.108748 7.513836 4.340155 4.847695 6.155057 4.338318 8.170940 7.428687 2.519918 7.018058 8.004946 2.515671 9.624074 9.034637 0.000000 11.564658 6.158525 7.029304 8.510425 10.134012 10.134738 5.511032 6.294779 3.948471 6.103967 7.554778 5.833295 7.980626 6.529439 3.447318 5.966576 7.167329 3.441899 7.118321 9.424935 7.548429 2.180469 6.885328 8.106888 2.184086 7.902217 8.283712 1.095565 7.810781 9.735204 4.881413 6.180801 4.339949 5.393669 7.353731 4.342216 7.507372 7.963259 2.514355 7.084896 8.892334 2.519825 8.777321 9.171614 0.000000 9.216434 6.243397 8.035498 6.316180 8.152429 9.722906 5.501055 6.285808 6.091306 3.949335 6.597106 7.215883 7.688001 7.685784 7.166932 3.442234 5.956192 5.889790 3.447705 8.569983 8.620615 7.948393 2.184269 7.121220 6.824395 2.181153 8.380942 7.807972 1.095618 7.184591 7.472348 8.171869 7.587639 4.342442 4.974068 5.257704 4.336964 9.675911 8.854769 2.520797 7.179671 6.988741 2.514744 9.292392 8.629399 0.000000 2.521936 4.570098 5.237743 2.107181 2.109675 4.571770 5.180970 4.864178 6.704466 5.281448 3.292376 5.515463 3.867728 5.119095 7.550346 6.368236 4.937907 7.491105 4.841629 3.499433 5.447475 8.928766 6.961878 5.278565 8.872515 5.603046 5.532382 9.524015 6.626860 1.093148 6.566624 5.448136 7.292191 6.983795 5.123484 7.169592 4.258092 5.990844 9.647822 7.908409 5.710255 9.554401 5.664822 6.129511 10.611496 7.374139 0.000000 2.417551 5.586317 4.138462 4.783205 2.582085 1.039061 7.004716 7.208203 8.004944 7.634170 4.457644 5.362290 3.352275 6.869635 8.827737 9.038365 8.068106 8.415319 7.132289 1.964171 7.460612 9.897365 9.863839 8.580314 9.519709 8.153786 8.310462 10.215758 9.474529 3.964197 6.288163 6.399276 8.815577 9.598787 8.527593 8.060691 6.104750 7.485526 10.622215 10.936587 9.380594 9.986267 8.042508 8.940709 11.142578 10.302992 4.577221 0.000000 1.000023 5.866869 5.323925 4.115642 1.963550 3.097619 7.010713 7.108561 8.338786 7.198673 4.502028 6.204919 4.078824 7.143936 9.314466 8.496545 7.568935 8.812823 6.441645 2.840911 7.645251 10.558889 9.051599 8.046534 10.109684 7.158878 8.091620 10.923600 8.454656 2.906363 7.262235 7.052791 9.245670 9.217653 7.789437 8.313740 5.491714 7.934747 11.353041 10.099444 8.608961 10.598141 6.876680 8.689213 11.948805 9.128349 2.983489 2.584882 0.000000 0.2132869 0.1247890 0.1236096 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= 322 323 324 325 326 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23871 NPrTT= 123943 LenC2= 20653 LenP2D= 64293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.73D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 322 325 325 325 327 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1272.57796743643 -1272.04144019279 0.536527243646 -1272.68095147518 -0.639511282395 -1272.99121893005 -0.310267454871 -1273.03344331657 -0.042224386521 -1273.08162753131 -0.048184214740 -1273.08491369259 -0.003286161274 -1273.08597150784 -0.001057815255 -1273.08606670403 -0.000095196189 -1273.08607313711 -0.000006433072 -1273.08602699063 0.000046146477 -1273.08602655743 0.000000433194 -1273.08602773882 -0.000001181390 -1273.08602801435 -0.000000275527 -1273.08602812034 -0.000000105990 -1273.08602812555 -0.000000005210 -1273.08602812600 -0.000000000445 -1273.08602812603 -0.000000000032 -1273.08602812604 -0.000000000008 -1273.08602813 19 1.269788434706e+03 -8.745199854525e+03 3.311695050701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003038. IVT= 366112 IEndB= 366112 NGot= 2818572288 MDV= 1177048191 LenX= 1177048191 LenY= 1176933506 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.69018144e-01 -1.84883432e+00 7.60078377e-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 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033703983 -0.001549039 0.016802357 0.009301639 -0.014907938 -0.003035316 -0.016933113 0.018408195 -0.017448078 -0.017765361 -0.000452934 0.009726385 0.017979917 -0.013376164 0.017853599 -0.027625801 0.006849214 -0.010371836 0.028342756 -0.008552598 0.010011651 -0.013945504 -0.083329749 -0.039156460 -0.059074484 0.051808817 0.055171840 0.012633051 0.079174717 -0.043197949 0.010466255 0.002867273 -0.004366263 0.025192354 0.012912764 -0.008543440 -0.024580518 -0.003295363 0.002809749 0.036052166 0.035252229 -0.004477234 0.042486354 -0.019801458 -0.001047190 0.012127730 -0.015471141 0.042368721 -0.013907349 0.029667326 0.031703239 -0.002208127 -0.016430862 -0.046320484 -0.008480018 -0.048447581 -0.001303251 0.045879792 0.027611910 -0.019852485 0.011958514 0.011215328 -0.000640291 0.014217152 -0.005355137 0.004975255 0.002413695 -0.006262504 0.015773207 -0.008974407 0.007226876 0.010813728 -0.000189859 -0.005690555 -0.015770301 -0.002889837 -0.012253990 -0.008468512 0.007922022 0.011081055 0.006083379 0.007095445 -0.004575278 -0.012542829 -0.002269026 -0.008566964 0.010860741 -0.015037381 -0.019126996 0.019216210 0.003147055 0.001169562 0.000264285 -0.001849134 -0.011797604 -0.004953502 -0.002684965 0.001915478 0.006728437 0.000145572 0.011470767 -0.005181607 -0.005358764 -0.005601781 -0.001720207 -0.007869435 0.007280911 0.005744714 0.000611953 0.004413364 -0.006191299 0.005785000 0.002916685 -0.001816860 0.006345163 -0.002360147 0.001112025 0.001754078 0.000121962 0.006701034 -0.003228797 0.003630530 0.004663089 -0.001916037 -0.000845490 -0.006358206 -0.002571394 -0.006245329 -0.001954000 0.002429365 0.005532631 0.002896974 0.003874980 -0.002583366 -0.004757824 -0.000735777 -0.005432440 0.004451010 0.001648694 0.004097784 -0.002274973 -0.018535744 0.003472282 -0.001525022 -0.017475889 -0.017785250 -0.013456214 0.083329749 0.019551308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1273.16604685880 -1273.16608508751 -0.000038228708 -1273.16608453998 0.000000547532 -1273.16608540217 -0.000000862191 -1273.16608553202 -0.000000129850 -1273.16608554724 -0.000000015220 -1273.16608554774 -0.000000000498 -1273.16608554774 -0.000000000005 -1273.16608554783 -0.000000000083 -1273.16608555 9 1.266954840494e+03 -8.585375059601e+03 3.233523389781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003038. IVT= 366112 IEndB= 366112 NGot= 2818572288 MDV= 1177048191 LenX= 1177048191 LenY= 1176933506 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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22.584290 22.601138 22.647836 22.663786 22.677574 22.686408 22.689649 22.694179 22.724379 22.766005 22.778184 22.785711 22.786682 31.407194 31.521675 31.546658 31.554745 31.583520 41.415948 29.118574 22.046716 22.044339 22.044909 22.046581 22.047228 15.955319 15.956169 15.958243 15.952974 15.954408 15.951783 15.954244 15.953963 15.954181 15.955609 15.955297 15.955532 15.953777 15.953856 15.955310 15.955560 15.955793 15.953785 15.953984 15.955433 15.955656 15.955542 15.953651 15.953702 2.422029 1.788299 2.001153 1.952680 1.869210 1.779414 2.114152 1.510277 1.510373 1.652786 1.791051 1.576972 1.634437 1.604565 1.644164 1.648459 1.680328 1.715429 1.836186 1.472619 1.431940 1.507957 1.527905 1.691238 1.509559 1.680010 1.707992 1.390149 1.413549 1.047097 1.121171 1.349093 1.366798 1.596612 1.348071 1.395966 1.511957 1.382830 1.403729 1.422806 1.339074 1.422441 1.517727 1.359346 1.350055 1.301649 1.246234 1.370030 1.367653 1.634958 1.037599 1.119812 1.343808 1.058952 1.357045 1.373264 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57.407716 57.406656 57.405890 57.405688 57.403004 57.399095 57.407790 57.409437 57.407141 57.406098 57.406123 57.404557 57.401459 57.395823 57.398448 57.399095 57.400011 57.398884 57.400906 57.396707 57.390734 57.390971 57.385757 57.384220 80.071960 80.068179 80.068689 80.069948 80.067278 105.850294 1.266954840494D+03 PT37426.400S 2017-07-23T19:51:17.000+02:00 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 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 C C C C H H H H H H H H H H H H H H H H H H H -0.353129 -0.205132 0.042738 0.034801 -0.099378 -0.272796 -0.021746 0.392408 0.406635 0.461053 0.036495 -0.272965 -0.146195 -0.402172 -0.385690 -0.423306 -0.377483 -0.425046 -0.335807 0.068315 -0.285146 -0.275421 -0.285802 -0.277382 -0.275323 -0.269696 -0.247211 -0.252901 -0.255098 -0.272769 0.302909 0.287286 0.290773 0.279547 0.288169 0.286440 0.286233 0.234408 0.235475 0.229015 0.237813 0.237321 0.225439 0.235187 0.234802 0.229124 0.262957 0.219963 0.372286 0.00000 -13.97097 -9.99234 -9.99105 -9.98975 -9.97464 -9.95875 -9.93815 -9.93165 -9.92675 -9.92419 -9.91727 -9.91652 -9.91612 -9.91515 -9.91403 -9.91265 -9.91237 -9.91198 -9.91098 -9.91043 -9.90985 -9.90952 -9.90875 -9.90808 -9.90586 -1.03505 -0.95395 -0.89993 -0.84874 -0.82896 -0.79128 -0.78345 -0.78209 -0.77865 -0.73060 -0.70161 -0.68873 -0.68366 -0.68143 -0.67868 -0.67465 -0.63464 -0.61440 -0.60371 -0.56584 -0.56271 -0.55328 -0.54526 -0.54155 -0.54106 -0.53160 -0.52206 -0.50476 -0.48509 -0.47714 -0.47184 -0.46235 -0.44488 -0.43917 -0.42680 -0.42017 -0.41600 -0.41186 -0.40508 -0.40372 -0.40224 -0.39757 -0.38609 -0.38408 -0.38198 -0.37981 -0.37804 -0.37152 -0.37110 -0.34308 -0.33530 -0.32858 -0.32577 -0.32563 -0.31806 -0.31587 -0.31153 -0.30514 -0.30255 -0.30052 -0.29696 -0.25860 -0.25283 -0.24552 -0.24114 -0.23828 -0.23178 -0.22764 -0.22305 -0.22180 -0.21306 -0.20700 -0.18757 -0.06917 -0.05965 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AuxInfo=1/0/N:27,28,29,21,24,22,25,23,26,14,17,15,18,16,19,12,30,8,9,10,13,20,11,7,6,3,4,2,5,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,26.2,27.2/rA:49ONN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2;s7;s7;s7;s2s4;s2s3;s3s11;s8;s9;s10;s8;s9;s10;s5s6s13;s14;s15;s16;s17;s18;s19;s21s24;s22s25;s23s26;s4s5;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000147705 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C24H19N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.2896999999997 0 1 AuxInfo=1/0/N:27,28,29,21,24,22,25,23,26,14,17,15,18,16,19,12,30,8,9,10,13,20,11,7,6,3,4,2,5,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,26.2,27.2/rA:49ONN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2;s7;s7;s7;s2s4;s2s3;s3s11;s8;s9;s10;s8;s9;s10;s5s6s13;s14;s15;s16;s17;s18;s19;s21s24;s22s25;s23s26;s4s5;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24150.inp" -scrdir="/scratch/" chk=000147705-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 000147705 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 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0 0 0 0 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 (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| 0.000436 0.000086 0.055058 0.014799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.347492e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2811.7307107856 338 796 338 103 103 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2896999999997 AuxInfo=1/0/N:27,28,29,21,24,22,25,23,26,14,17,15,18,16,19,12,30,8,9,10,13,20,11,7,6,3,4,2,5,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,26.2,27.2/rA:49ONN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2;s7;s7;s7;s2s4;s2s3;s3s11;s8;s9;s10;s8;s9;s10;s5s6s13;s14;s15;s16;s17;s18;s19;s21s24;s22s25;s23s26;s4s5;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.473868 0.000000 5.010063 2.298782 0.000000 3.656959 2.493897 3.661740 0.000000 1.446552 4.030230 3.740033 2.391322 0.000000 2.875078 4.726024 3.119107 4.311924 2.468750 0.000000 6.591543 1.515694 3.761255 3.119242 5.180220 6.191694 0.000000 6.518953 2.453294 4.527380 3.069893 5.228474 6.515492 1.558481 0.000000 7.924893 2.494682 4.235243 4.616974 6.490344 7.094414 1.563636 2.586332 0.000000 6.945696 2.526461 4.687355 3.427493 5.592107 6.886261 1.553365 2.598580 2.502138 0.000000 4.082999 1.403894 2.315427 1.389738 2.642181 3.729273 2.599573 3.009964 3.851423 3.271543 0.000000 5.856337 1.405762 1.347341 3.591732 4.462082 4.376139 2.629406 3.611375 2.900533 3.660221 2.236902 0.000000 3.712770 2.252497 1.397709 2.517098 2.372982 2.475926 3.725707 4.225261 4.668366 4.486734 1.416311 2.170917 0.000000 6.418149 2.871863 4.374661 3.498287 5.208089 6.193979 2.560518 1.420562 3.220805 3.900135 3.264619 3.660900 4.153658 0.000000 8.790963 3.556074 5.102532 5.530099 7.393531 7.927364 2.617974 2.927117 1.414612 3.682722 4.828977 3.832889 5.593807 3.157579 0.000000 8.238468 3.836554 6.025546 4.660572 6.923659 8.300103 2.552273 3.228757 2.960011 1.421100 4.646890 4.898083 5.889594 4.602664 3.828786 0.000000 6.990042 3.657180 5.798111 3.540799 5.831982 7.488053 2.614387 1.413078 3.631451 2.964034 3.962474 4.935021 5.298995 2.433801 3.866838 3.147739 0.000000 8.534835 3.130201 4.452867 5.401820 7.089780 7.453927 2.568484 3.901376 1.422050 2.932284 4.498682 3.151168 5.109541 4.581278 2.436265 3.305413 4.870680 0.000000 6.369764 2.884534 4.643991 3.242268 5.095437 6.452487 2.614307 3.668780 3.650307 1.413578 3.196372 3.907780 4.269524 4.869277 4.958254 2.433898 3.980927 3.746680 0.000000 2.479624 3.645821 2.577391 3.011527 1.474945 1.303687 5.049546 5.338531 6.100985 5.687002 2.500533 3.605072 1.462224 5.159792 6.987310 7.090943 6.247330 6.560027 5.280378 0.000000 6.815520 4.212408 5.548172 4.270404 5.805536 6.923527 3.872604 2.463578 4.514051 5.055565 4.345885 4.992491 5.181679 1.409720 4.197038 5.590957 2.819039 5.912307 6.014721 5.942788 0.000000 10.059279 4.740856 5.983161 6.882303 8.651784 8.950474 3.914221 4.339608 2.459132 4.808346 6.076915 4.727137 6.692248 4.472399 1.415206 4.766289 5.204790 2.812921 6.034600 8.111965 5.404205 0.000000 8.913834 4.985381 7.073726 5.499349 7.680320 9.177680 3.865312 4.536504 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5.007322 8.515162 7.002817 0.000000 7.954201 5.726081 7.724686 5.014897 7.069575 8.969111 4.785340 3.443266 5.696567 4.984527 5.769786 6.991118 7.059029 3.906833 5.641476 4.868503 2.172894 6.961192 5.852505 7.753373 3.433637 6.854512 5.624921 1.095845 7.978199 6.501880 2.177742 7.938386 6.403453 5.807788 7.475804 5.002985 4.879999 4.594824 2.483042 7.299271 6.308254 4.345434 7.106070 5.908569 0.000000 10.401510 5.145892 5.918900 7.483304 8.973993 8.978660 4.739349 6.022375 3.451848 4.914390 6.481747 4.778814 6.845442 6.587509 3.916323 4.993777 6.943586 2.170951 5.524835 8.265539 7.873129 3.434652 5.683002 8.174750 1.095503 6.149632 8.593201 2.182555 6.234073 8.650040 3.899007 6.229144 5.009216 4.883907 6.902534 2.489926 5.843623 8.457477 4.345710 6.091029 8.956199 0.000000 7.090712 4.909133 6.245780 4.717654 6.081438 7.513410 4.785271 5.749008 5.701250 3.444093 4.917176 5.755243 5.764987 6.971642 7.022298 3.906366 5.796227 5.501356 2.173387 6.452412 8.028767 7.981989 3.433558 7.033391 6.682735 1.095775 8.064607 7.845301 2.177466 5.358694 6.242042 7.254319 7.454873 5.001726 5.084334 4.630589 2.480907 8.977890 8.995535 4.345340 7.338876 6.853923 0.000000 7.838468 6.071974 7.575641 5.517324 7.070456 8.574438 5.505645 3.948175 6.242560 6.320454 6.028884 7.042037 6.999209 3.442197 5.853313 6.545576 3.447184 7.655406 7.250888 7.556401 2.183653 6.993465 7.603205 2.181753 8.558265 8.225203 1.095676 8.275041 8.386948 6.108748 7.513835 4.340155 4.847696 6.155057 4.338319 8.170941 7.428687 2.519918 7.018058 8.004947 2.515671 9.624074 9.034637 0.000000 11.564657 6.158524 7.029304 8.510425 10.134012 10.134737 5.511031 6.294779 3.948471 6.103967 7.554777 5.833294 7.980625 6.529439 3.447317 5.966575 7.167329 3.441898 7.118321 9.424935 7.548429 2.180468 6.885328 8.106888 2.184085 7.902216 8.283711 1.095565 7.810781 9.735204 4.881413 6.180801 4.339949 5.393669 7.353731 4.342216 7.507371 7.963259 2.514355 7.084896 8.892334 2.519825 8.777321 9.171614 0.000000 9.216433 6.243397 8.035499 6.316180 8.152430 9.722906 5.501056 6.285808 6.091307 3.949335 6.597106 7.215884 7.688001 7.685784 7.166933 3.442234 5.956192 5.889791 3.447705 8.569983 8.620615 7.948394 2.184269 7.121221 6.824395 2.181153 8.380943 7.807972 1.095619 7.184590 7.472348 8.171870 7.587640 4.342443 4.974068 5.257704 4.336964 9.675911 8.854769 2.520798 7.179672 6.988742 2.514744 9.292393 8.629399 0.000000 2.521936 4.570098 5.237743 2.107180 2.109676 4.571769 5.180970 4.864179 6.704465 5.281448 3.292376 5.515463 3.867728 5.119095 7.550346 6.368237 4.937907 7.491105 4.841629 3.499433 5.447475 8.928766 6.961878 5.278566 8.872515 5.603046 5.532383 9.524015 6.626860 1.093147 6.566624 5.448135 7.292192 6.983795 5.123485 7.169592 4.258092 5.990844 9.647822 7.908410 5.710255 9.554401 5.664822 6.129511 10.611496 7.374139 0.000000 2.417551 5.586317 4.138461 4.783205 2.582084 1.039060 7.004716 7.208203 8.004943 7.634170 4.457644 5.362290 3.352276 6.869635 8.827737 9.038365 8.068106 8.415319 7.132289 1.964171 7.460611 9.897365 9.863839 8.580314 9.519709 8.153786 8.310462 10.215759 9.474529 3.964197 6.288163 6.399275 8.815577 9.598787 8.527593 8.060690 6.104750 7.485525 10.622215 10.936587 9.380594 9.986266 8.042508 8.940709 11.142578 10.302992 4.577220 0.000000 1.000023 5.866869 5.323925 4.115642 1.963550 3.097619 7.010713 7.108561 8.338786 7.198674 4.502029 6.204920 4.078824 7.143937 9.314466 8.496546 7.568935 8.812824 6.441645 2.840911 7.645250 10.558890 9.051599 8.046534 10.109685 7.158878 8.091620 10.923601 8.454656 2.906363 7.262236 7.052792 9.245671 9.217654 7.789438 8.313741 5.491714 7.934747 11.353041 10.099444 8.608961 10.598141 6.876681 8.689213 11.948805 9.128349 2.983489 2.584882 0.000000 C24H19N5O 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 0 374.2896999999997 AuxInfo=1/0/N:27,28,29,21,24,22,25,23,26,14,17,15,18,16,19,12,30,8,9,10,13,20,11,7,6,3,4,2,5,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,26.2,27.2/rA:49ONN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2;s7;s7;s7;s2s4;s2s3;s3s11;s8;s9;s10;s8;s9;s10;s5s6s13;s14;s15;s16;s17;s18;s19;s21s24;s22s25;s23s26;s4s5;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2132869 0.1247890 0.1236096 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= 23871 NPrTT= 123943 LenC2= 20653 LenP2D= 64293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.73D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 325 325 325 325 325 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1272.70283026891 -1271.94065970157 0.762170567343 -1272.68865286943 -0.747993167865 -1273.07437204710 -0.385719177669 -1273.13562526999 -0.061253222889 -1273.15833721504 -0.022711945046 -1273.16555026300 -0.007213047968 -1273.16574707372 -0.000196810719 -1273.16591140600 -0.000164332276 -1273.16593628891 -0.000024882912 -1273.16607812767 -0.000141838760 -1273.16607845440 -0.000000326723 -1273.16607907574 -0.000000621347 -1273.16607956912 -0.000000493382 -1273.16607973396 -0.000000164834 -1273.16607974474 -0.000000010784 -1273.16607974511 -0.000000000366 -1273.16607974530 -0.000000000196 -1273.16607974530 0.000000000006 -1273.16607975 19 1.266954805452e+03 -8.585374612701e+03 3.233523016718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1661003594. IVT= 366668 IEndB= 366668 NGot= 2818572288 MDV= 1177047635 LenX= 1177047635 LenY= 1176932950 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= 57291 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1660651478. 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 6.61D+02 8.56D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 1.94D+02 3.16D+00. 147 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 9.77D-01 7.63D-02. 147 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 9.96D-04 2.38D-03. 122 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 2.37D-07 3.36D-05. 26 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 2.13D-11 3.17D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 3.74D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 739 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.657 4.818 270.917 2.534 5.937 272.129 616.122 5.432 521.814 -21.049 29.948 561.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7655.200S 2017-07-23T20:07:27.000+02:00 -18.84579 -14.10939 -14.06884 -14.01687 -13.99522 -13.97097 -9.99234 -9.99105 -9.98976 -9.97466 -9.95875 -9.93816 -9.93164 -9.92676 -9.92420 -9.91727 -9.91652 -9.91611 -9.91514 -9.91402 -9.91266 -9.91237 -9.91199 -9.91099 -9.91045 -9.90984 -9.90951 -9.90875 -9.90808 -9.90586 -1.03506 -0.95396 -0.89993 -0.84874 -0.82896 -0.79128 -0.78345 -0.78209 -0.77865 -0.73060 -0.70162 -0.68873 -0.68367 -0.68144 -0.67868 -0.67465 -0.63464 -0.61440 -0.60371 -0.56584 -0.56271 -0.55328 -0.54526 -0.54156 -0.54106 -0.53160 -0.52206 -0.50476 -0.48509 -0.47714 -0.47183 -0.46236 -0.44488 -0.43917 -0.42680 -0.42017 -0.41600 -0.41187 -0.40508 -0.40373 -0.40223 -0.39757 -0.38609 -0.38408 -0.38198 -0.37981 -0.37804 -0.37152 -0.37110 -0.34309 -0.33530 -0.32858 -0.32577 -0.32563 -0.31806 -0.31587 -0.31152 -0.30514 -0.30255 -0.30052 -0.29696 -0.25860 -0.25283 -0.24552 -0.24114 -0.23828 -0.23179 -0.22764 -0.22305 -0.22179 -0.21307 -0.20700 -0.18758 -0.06917 -0.05964 -0.05360 -0.04876 -0.04510 -0.03885 -0.03673 -0.03533 -0.03108 -0.00585 0.03382 0.06892 0.07895 0.08261 0.08322 0.08797 0.08929 0.09207 0.09474 0.10660 0.10863 0.12059 0.12327 0.12575 0.12856 0.12986 0.13359 0.13622 0.13754 0.14182 0.14416 0.15091 0.15468 0.15583 0.15788 0.16131 0.17687 0.17817 0.18596 0.19512 0.20094 0.20833 0.21581 0.22094 0.22182 0.23076 0.23253 0.23426 0.24423 0.24646 0.24713 0.25160 0.25614 0.26094 0.26616 0.26728 0.27219 0.27329 0.28245 0.28774 0.29193 0.29886 0.30665 0.30910 0.31269 0.31362 0.31817 0.32584 0.32863 0.33492 0.33877 0.34107 0.34643 0.35030 0.35124 0.35553 0.36082 0.36228 0.36420 0.36588 0.36940 0.37572 0.38246 0.38801 0.39186 0.39956 0.40037 0.40251 0.40722 0.41225 0.41608 0.41931 0.42195 0.42538 0.43008 0.43319 0.43903 0.44346 0.44999 0.45977 0.46113 0.46259 0.47593 0.47905 0.48345 0.49186 0.49618 0.49716 0.50560 0.51070 0.51614 0.52783 0.53432 0.55087 0.55314 0.55677 0.56443 0.56962 0.58077 0.58837 0.59244 0.59537 0.61237 0.61545 0.62289 0.62599 0.62995 0.63087 0.63519 0.63747 0.64203 0.65176 0.66957 0.67161 0.68272 0.69344 0.70025 0.70309 0.70819 0.71878 0.72624 0.72935 0.73717 0.75540 0.76973 0.77626 0.78348 0.79435 0.80571 0.81246 0.83270 0.84640 0.85684 0.86171 0.88306 0.88791 0.90010 0.90531 0.91357 0.93137 0.94032 0.94374 0.94621 0.95939 0.96460 0.97261 0.97750 0.99058 0.99624 1.00088 1.01888 1.02889 1.04413 1.05272 1.06189 1.07375 1.10012 1.11362 1.12384 1.13218 1.14891 1.15915 1.16727 1.18845 1.20184 1.20691 1.21853 1.24400 1.27163 1.29892 1.31531 1.33043 1.33788 1.37526 1.40328 1.43391 1.45717 1.47232 1.48511 1.51036 1.52384 1.54312 1.55998 1.59156 1.65002 22.29102 22.37919 22.38581 22.39477 22.44943 22.50498 22.55131 22.55410 22.55676 22.56466 22.57822 22.58429 22.60113 22.64784 22.66379 22.67758 22.68641 22.68964 22.69418 22.72437 22.76600 22.77819 22.78570 22.78668 31.40719 31.52167 31.54666 31.55474 31.58352 41.41594 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 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 C C C C H H H H H H H H H H H H H H H H H H H -0.372480 -0.282856 -0.011239 0.021437 -0.140102 -0.297038 0.068341 0.379340 0.293584 0.361739 0.079799 -0.232340 -0.082650 -0.369807 -0.388508 -0.374605 -0.372160 -0.342717 -0.370174 0.102594 -0.260523 -0.250067 -0.256129 -0.254937 -0.257030 -0.251327 -0.243245 -0.240031 -0.247034 -0.243963 0.298370 0.265560 0.269475 0.269009 0.261935 0.272487 0.251073 0.231505 0.229901 0.229021 0.225134 0.232815 0.227159 0.229338 0.232928 0.230217 0.269106 0.234850 0.374246 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 C C C C 0.001766 -0.282856 -0.011239 0.021437 -0.140102 -0.062189 0.068341 0.379340 0.293584 0.361739 0.079799 0.066030 -0.082650 -0.104248 -0.119032 -0.105596 -0.110225 -0.070230 -0.119100 0.102594 -0.029019 -0.020167 -0.027108 -0.029802 -0.024215 -0.024169 -0.013907 -0.007103 -0.016817 0.025143 0.00000 -9.13027742e-01 1.18350173e+00 1.48089420e+00 3.35656523e+02 4.81807646e+00 2.70916719e+02 2.53369454e+00 5.93721811e+00 2.72128606e+02 -5.9967 -1.0360 -0.0007 -0.0003 0.0002 5.2920 22.1583 34.8873 44.3717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4029 34.8737 44.3692 54.4149 58.0703 65.5327 75.7969 87.8146 97.6395 110.4145 134.4838 154.5988 210.4532 229.2325 252.9933 254.9314 256.9220 270.5827 279.4767 288.8584 308.4278 315.8008 320.0222 360.6057 376.6496 401.9472 406.1764 413.9032 430.1360 489.3196 496.1059 519.6762 544.5544 568.2654 593.4469 609.6439 615.6815 616.5246 617.8608 629.3370 632.1950 666.0122 670.1494 674.7298 705.1406 708.6027 711.6784 747.5952 750.4011 758.7313 768.4477 783.3521 793.6954 821.9491 849.0356 854.1215 858.7901 860.9911 864.5006 867.8470 898.6424 905.4991 937.6859 941.4916 949.4063 981.5835 986.8864 990.5693 991.3460 992.0961 994.1844 995.1363 997.7821 1001.7898 1004.6805 1029.7668 1032.0127 1033.4068 1048.9094 1088.8301 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