Gaussian 09 GINC-KIMIK2032 CBGUSER 000181401 EM64L-G09RevD.01 19-Sep-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 328.23959999999977 0 1 AuxInfo=1/0/N:25,26,22,20,17,18,24,19,16,21,13,12,15,23,10,9,11,7,8,14,6,5,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:54OONNNN2C3C3C3CC3CCC3C3C3CCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s7;s1;s3s9;s4s10;s5s10;s5s6s7;s8;s9;s4;s4;s11;s3;s6s15;s15;s2s16;s19s23;s17;s18;s10;s12;s12;s13;s13;s5;s17;s17;s18;s18;s16;s19;s20;s20;s20;s21;s22;s22;s22;s24;s1;s25;s25;s25;s26;s26;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2717.inp" -scrdir="/scratch/" chk=000181401.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 12 12 13 13 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 22 23 24 25 25 25 26 26 26 10 47 23 54 8 11 20 12 17 18 13 14 32 14 21 8 9 14 15 11 16 12 13 27 19 28 29 30 31 21 22 23 37 25 33 34 26 35 36 24 38 39 40 41 42 43 44 45 24 46 48 49 50 51 52 53 1.4445 0.9846 1.3769 0.9882 1.3974 1.4257 1.4668 1.4967 1.4999 1.5022 1.4799 1.3979 1.029 1.3735 1.3662 1.4404 1.4402 1.4222 1.4185 1.4404 1.3983 1.5428 1.543 1.1139 1.4008 1.112 1.1112 1.1164 1.1156 1.3971 1.4899 1.3966 1.0854 1.5289 1.1141 1.1119 1.5294 1.1139 1.1115 1.3886 1.0873 1.1056 1.1054 1.1039 1.0983 1.0993 1.0983 1.0987 1.4147 1.0879 1.0955 1.0981 1.0953 1.0981 1.095 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 10 23 8 8 11 12 12 17 13 13 14 14 8 8 9 3 3 7 7 7 11 1 1 1 12 12 13 3 3 9 4 4 4 10 10 28 5 5 5 10 10 30 5 5 6 8 8 21 9 9 23 4 4 4 25 25 33 4 4 4 26 26 35 11 11 24 3 3 3 39 39 40 6 6 15 15 15 15 43 43 44 2 2 16 19 19 23 17 17 17 48 48 49 18 18 18 51 51 52 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 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 25 25 25 26 26 26 26 26 26 47 54 11 20 20 17 18 18 14 32 32 21 9 14 14 7 15 15 11 16 16 12 13 27 13 27 27 9 19 19 10 28 29 28 29 29 10 30 31 30 31 31 6 7 7 21 22 22 23 37 37 25 33 34 33 34 34 26 35 36 35 36 36 24 38 38 39 40 41 40 41 41 15 42 42 43 44 45 44 45 45 16 24 24 23 46 46 48 49 50 49 50 50 51 52 53 52 53 53 109.0632 112.0017 108.8887 126.878 124.2156 112.3014 111.2993 111.4118 120.7141 112.6583 115.9995 118.6598 107.766 118.69 133.5427 108.3726 131.2673 120.3542 106.8325 133.4568 119.7087 110.1971 104.1452 107.4369 113.1871 110.9853 110.5315 108.1399 129.9979 121.8613 107.0665 113.344 112.2757 109.6306 109.4687 105.0313 113.032 106.5989 110.6937 109.0264 110.2374 106.9964 119.0835 120.0685 120.7073 115.8682 123.367 120.7648 117.0742 121.0077 121.9174 110.606 107.7549 112.6013 109.0217 110.0471 106.65 109.9311 108.3499 112.7771 109.078 110.1408 106.4337 118.1999 121.1419 120.6582 110.8748 110.7712 110.8506 108.6053 107.8105 107.8126 125.645 113.8803 120.4736 111.9649 111.5442 111.4001 106.6896 106.5706 108.4049 122.2173 114.1527 123.63 119.5257 121.6209 118.8534 112.1603 111.006 110.8465 107.3489 107.588 107.6881 111.1081 110.9733 112.0181 107.909 106.8015 107.8243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 47 54 54 11 11 20 20 8 8 20 20 8 8 8 11 11 11 17 17 17 18 18 18 12 12 12 18 18 18 12 12 12 17 17 17 14 14 14 32 32 32 13 13 32 32 21 21 14 14 9 9 14 14 8 8 14 14 8 8 9 9 3 3 7 7 7 7 16 16 7 7 11 11 1 1 1 13 13 13 27 27 27 1 1 1 12 12 12 27 27 27 3 3 9 9 8 8 22 22 8 8 8 21 21 21 9 9 37 37 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 11 11 38 38 2 2 16 16 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 23 23 23 23 10 10 10 23 23 8 8 8 8 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 21 21 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 12 13 27 16 24 7 15 7 15 9 19 9 19 39 40 41 39 40 41 10 28 29 10 28 29 25 33 34 25 33 34 26 35 36 26 35 36 10 30 31 10 30 31 6 7 6 7 5 7 15 42 3 15 3 15 11 16 11 16 5 6 5 6 21 22 21 22 3 19 3 19 23 37 23 37 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 24 38 24 38 6 42 6 42 43 44 45 43 44 45 2 24 2 24 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 23 46 23 46 19 46 19 46 53.2002 174.8928 -67.8318 0.556 -179.504 0.1954 179.2869 178.7055 -2.203 -0.1606 -179.8055 -178.7193 1.6358 -61.2162 59.4371 179.0778 117.0789 -122.2677 -2.627 -112.5338 8.4808 127.2994 121.7748 -117.2106 1.608 69.0109 -171.9104 -54.5765 -165.3591 -46.2803 71.0535 -158.7938 -39.6778 77.8734 75.0226 -165.8615 -48.3102 -90.8917 149.3478 33.3294 52.2897 -67.4708 176.5108 -16.9106 167.3706 -158.9369 25.3442 -172.4496 3.2411 -1.6069 178.7843 -0.1555 -179.3642 -179.7819 1.0094 0.0558 179.5233 179.6037 -0.9288 172.6738 -2.9746 -6.8354 177.5163 -178.4297 1.5226 0.5711 -179.4765 0.0618 179.7415 -179.4931 0.1866 -179.4949 0.7984 -0.0817 -179.7885 -68.878 167.7834 53.0664 174.9641 51.6256 -63.0915 50.0083 -73.3302 171.9528 -55.3481 63.0085 -179.8184 64.3404 -177.3031 -60.1299 -170.4589 -52.1024 65.0708 179.4315 -0.566 -0.1712 179.8313 -0.3106 179.2743 179.7357 -0.6794 179.8247 -60.693 60.5926 -0.2252 119.2571 -119.4573 179.9049 -0.0293 -0.3912 179.6746 -68.9185 51.1665 170.8021 172.7721 -67.1429 52.4927 56.1297 176.2147 -64.1497 49.9071 169.9725 -69.4552 -68.7619 51.3036 171.8758 174.7708 -65.1638 55.4085 0.0579 179.9684 -179.9445 -0.0341 -179.8962 0.1909 0.0429 -179.8701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 18990 LenP2D= 57554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.46D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00116 0.00180 0.00229 0.00350 0.00402 0.00464 0.00572 0.00601 0.00705 0.01010 0.01137 0.01277 0.01485 0.01620 0.01659 0.01738 0.01750 0.01776 0.01828 0.01892 0.01917 0.01990 0.02030 0.02041 0.02077 0.02096 0.02159 0.02192 0.02236 0.02306 0.02673 0.03191 0.04024 0.04238 0.04522 0.04740 0.05067 0.05360 0.05411 0.05420 0.05442 0.05520 0.05665 0.05694 0.05753 0.06055 0.07022 0.07381 0.07404 0.07423 0.07760 0.08847 0.08928 0.09380 0.09526 0.12571 0.12893 0.12918 0.13222 0.15212 0.15475 0.15734 0.15929 0.15980 0.15999 0.16000 0.16003 0.16007 0.16022 0.16028 0.16031 0.16056 0.16078 0.16141 0.16234 0.16332 0.16897 0.18315 0.18645 0.19273 0.19960 0.20543 0.22098 0.22373 0.22592 0.23323 0.23550 0.24118 0.24500 0.24735 0.24964 0.24995 0.25084 0.25130 0.25271 0.26116 0.27082 0.27755 0.29543 0.29848 0.30392 0.31181 0.31580 0.31973 0.32036 0.32217 0.32259 0.32351 0.32407 0.32432 0.32485 0.32793 0.32878 0.33167 0.33340 0.33593 0.33767 0.33837 0.33866 0.33891 0.33898 0.33905 0.34023 0.34169 0.34233 0.34301 0.34384 0.34786 0.35053 0.35146 0.35251 0.35406 0.36198 0.37363 0.38053 0.39046 0.39687 0.40984 0.41786 0.42117 0.42985 0.43339 0.43820 0.44779 0.45398 0.45747 0.46065 0.48188 0.48930 0.49623 0.49827 0.50609 0.50974 0.52731 0.55391 RFO step: Lambda=-1.53642666D-08. 1 2 3 0.00133540 0.00000109 0.00000000 0.00000101 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 2.77713 1.94238 2.67005 1.86940 2.66337 2.66790 2.76716 2.83218 2.82165 2.83063 2.76016 2.60780 1.92694 2.58508 2.58314 2.71970 2.74455 2.70756 2.70078 2.71480 2.68354 2.96315 2.91517 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2.66341 2.66790 2.76715 2.83223 2.82164 2.83062 2.76013 2.60779 1.92695 2.58508 2.58315 2.71968 2.74453 2.70757 2.70079 2.71481 2.68353 2.96324 2.91515 2.09783 2.66478 2.09419 2.08753 2.09586 2.08622 2.67153 2.86789 2.66986 2.07343 2.90906 2.08637 2.11167 2.91025 2.08853 2.10920 2.66327 2.06839 2.09178 2.06976 2.09155 2.07542 2.08719 2.09312 2.09303 2.68302 2.06673 2.08687 2.08688 2.08833 2.08825 2.08819 2.08647 1.75538 1.92953 1.89976 2.26323 2.12018 1.98582 1.97010 1.97175 2.18753 1.98569 2.10997 2.05968 1.88390 2.07396 2.32532 1.88394 2.29177 2.10743 1.85220 2.35561 2.07535 1.87289 1.89684 1.91130 1.95885 1.92677 1.89658 1.90496 2.24641 2.13181 1.90866 1.95489 1.89639 1.93323 1.88761 1.88133 1.90025 1.93594 1.89642 1.90404 1.94844 1.87909 2.05852 2.11204 2.11261 1.99624 2.20680 2.08013 2.07076 2.13552 2.07691 1.98000 1.87852 1.92344 1.89585 1.91437 1.86779 1.98179 1.86570 1.93401 1.89621 1.91385 1.86787 2.06431 2.12473 2.09415 1.93076 1.92963 1.92881 1.89189 1.89036 1.89121 2.21625 2.00126 2.06567 1.91093 1.96704 1.96687 1.86553 1.86525 1.88278 2.13461 2.02262 2.12595 2.09816 2.11772 2.06730 1.95602 1.93398 1.91526 1.88780 1.87654 1.89221 1.92984 1.91284 1.96757 1.88767 1.88981 1.87364 0.40065 2.52269 -1.69107 0.05898 -3.08651 -0.00487 3.12685 3.13088 -0.02059 0.00140 -3.13585 -3.13492 0.01102 -2.07056 0.02536 2.11916 1.06455 -3.12272 -1.02892 -1.78200 0.36796 2.44434 2.22433 -1.90890 0.16748 1.04510 -3.14012 -1.10907 -2.96204 -0.86408 1.16697 -2.84602 -0.75524 1.27420 1.15323 -3.03918 -1.00974 -2.42075 1.76711 -0.29518 0.72316 -1.37218 2.84872 -0.02330 3.11295 3.11583 -0.03111 -3.13328 0.01366 0.00412 -3.14159 0.00645 -3.12651 -3.13980 0.01043 -0.00551 3.12730 -3.14150 -0.00870 3.12647 -0.02063 -0.02120 3.11488 -3.12523 0.01212 0.00543 -3.14040 0.00258 3.14016 -3.13191 0.00567 -3.14057 0.00232 -0.00862 3.13427 -0.47227 -2.63502 1.59008 -2.55496 1.56547 -0.49262 1.60955 -0.55321 -2.61130 -0.82364 1.29133 -2.91727 1.24497 -2.92325 -0.84866 -2.90232 -0.78735 1.28724 3.13604 -0.00735 -0.00070 3.13909 -0.01350 3.13234 3.13199 -0.00535 3.13929 -1.07007 1.06594 -0.00673 2.06710 -2.08008 -3.13869 0.00703 0.00164 -3.13582 -1.14499 0.96559 3.05468 3.05009 -1.12252 0.96657 1.01415 3.12472 -1.06937 0.91139 2.99074 -1.20679 -1.16195 0.91740 3.00306 3.08528 -1.11856 0.96710 -0.00115 3.13726 -3.14097 -0.00256 -3.13978 0.00490 -0.00207 -3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.006793 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.641103e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 12 12 13 13 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 22 23 24 25 25 25 26 26 26 10 47 23 54 8 11 20 12 17 18 13 14 32 14 21 8 9 14 15 11 16 12 13 27 19 28 29 30 31 21 22 23 37 25 33 34 26 35 36 24 38 39 40 41 42 43 44 45 24 46 48 49 50 51 52 53 1.4696 1.0279 1.4129 0.9892 1.4094 1.4118 1.4643 1.4987 1.4932 1.4979 1.4606 1.38 1.0197 1.368 1.3669 1.4392 1.4524 1.4328 1.4292 1.4366 1.4201 1.568 1.5426 1.1101 1.4101 1.1082 1.1047 1.1091 1.104 1.4137 1.5176 1.4128 1.0972 1.5394 1.1041 1.1175 1.5401 1.1052 1.1161 1.4093 1.0945 1.1069 1.0953 1.1068 1.0983 1.1045 1.1076 1.1076 1.4198 1.0937 1.1043 1.1043 1.1051 1.105 1.105 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 10 23 8 8 11 12 12 17 13 13 14 14 8 8 9 3 3 7 7 7 11 1 1 1 12 12 13 3 3 9 4 4 4 10 10 28 5 5 5 10 10 30 5 5 6 8 8 21 9 9 23 4 4 4 25 25 33 4 4 4 26 26 35 11 11 24 3 3 3 39 39 40 6 6 15 15 15 15 43 43 44 2 2 16 19 19 23 17 17 17 48 48 49 18 18 18 51 51 52 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 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 25 25 25 26 26 26 26 26 26 47 54 11 20 20 17 18 18 14 32 32 21 9 14 14 7 15 15 11 16 16 12 13 27 13 27 27 9 19 19 10 28 29 28 29 29 10 30 31 30 31 31 6 7 7 21 22 22 23 37 37 25 33 34 33 34 34 26 35 36 35 36 36 24 38 38 39 40 41 40 41 41 15 42 42 43 44 45 44 45 45 16 24 24 23 46 46 48 49 50 49 50 50 51 52 53 52 53 53 100.5829 110.5549 108.8481 129.6767 121.4743 113.7802 112.8758 112.9698 125.3332 113.7717 120.895 118.0112 107.9383 118.8274 133.2336 107.943 131.3065 120.7482 106.1229 134.9682 118.9072 107.3082 108.683 109.508 112.2307 110.3993 108.6659 109.1466 128.7075 122.1454 109.3599 112.0105 108.654 110.7658 108.1481 107.7925 108.8764 110.92 108.6577 109.0966 111.6322 107.6661 117.9417 121.0131 121.0445 114.3761 126.4395 119.184 118.6464 122.3574 118.9962 113.4483 107.63 110.204 108.6242 109.6837 107.0171 113.5482 106.8959 110.8095 108.6457 109.6552 107.0223 118.2752 121.7377 119.9869 110.6337 110.5603 110.5003 108.4033 108.3093 108.355 126.9814 114.664 118.3543 109.488 112.7051 112.6911 106.8852 106.8731 107.8752 122.3048 115.8868 121.808 120.216 121.3372 118.4465 112.0732 110.8094 109.7357 108.1639 107.5166 108.4149 110.5668 109.5985 112.7338 108.1542 108.2832 107.3513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 47 54 54 11 11 20 20 8 8 20 20 8 8 8 11 11 11 17 17 17 18 18 18 12 12 12 18 18 18 12 12 12 17 17 17 14 14 14 32 32 32 13 13 32 32 21 21 14 14 9 9 14 14 8 8 14 14 8 8 9 9 3 3 7 7 7 7 16 16 7 7 11 11 1 1 1 13 13 13 27 27 27 1 1 1 12 12 12 27 27 27 3 3 9 9 8 8 22 22 8 8 8 21 21 21 9 9 37 37 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 11 11 38 38 2 2 16 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 23 23 23 10 10 10 23 23 8 8 8 8 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 21 21 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 12 13 27 16 24 7 15 7 15 9 19 9 19 39 40 41 39 40 41 10 28 29 10 28 29 25 33 34 25 33 34 26 35 36 26 35 36 10 30 31 10 30 31 6 7 6 7 5 7 15 42 3 15 3 15 11 16 11 16 5 6 5 6 21 22 21 22 3 19 3 19 23 37 23 37 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 24 38 24 38 6 42 6 42 43 44 45 43 44 45 2 24 2 24 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 23 46 23 46 19 46 19 22.9661 144.5468 -96.8836 3.4048 -176.8209 -0.2618 179.1734 179.3786 -1.1863 0.0679 -179.6913 -179.6075 0.6333 -118.4579 1.6433 121.5975 61.143 -178.7558 -58.8016 -102.0894 21.098 140.0667 127.4618 -109.3509 9.6179 59.8665 -179.9279 -63.558 -169.7313 -49.5258 66.8441 -163.1049 -43.3119 72.967 66.0383 -174.1686 -57.8898 -138.702 101.241 -16.9218 41.4434 -78.6135 163.2236 -1.3172 178.3872 178.5278 -1.7679 -179.5195 0.7762 0.2303 -180.0014 0.354 -179.1523 -179.9078 0.5859 -0.3074 179.1937 -179.9926 -0.4915 179.1373 -1.1675 -1.2045 178.4906 -179.0631 0.7006 0.3116 -179.9247 0.15 179.9281 -179.4467 0.3313 -179.9507 0.128 -0.4983 179.5804 -27.0798 -151.0022 91.0806 -146.4094 89.6682 -28.249 92.1995 -31.7229 -149.6402 -47.1899 73.989 -167.1442 71.3316 -167.4896 -48.6228 -166.2888 -45.1099 73.7569 179.6858 -0.4249 -0.0455 179.8438 -0.7651 179.4741 179.4526 -0.3081 179.8043 -61.3758 61.0084 -0.4422 118.3776 -119.2381 -179.8344 0.4045 0.0895 -179.6715 -65.6153 55.3143 175.0089 174.7447 -64.3257 55.3689 58.0938 179.0234 -61.282 52.1744 171.3079 -69.1921 -66.6189 52.5146 172.0146 176.7275 -64.1389 55.361 -0.0632 179.7523 -179.9545 -0.139 -179.8951 0.2841 -0.1196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:25,26,22,20,17,18,24,19,16,21,13,12,15,23,10,9,11,7,8,14,6,5,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:54OONNNN2C3C3C3CC3CCC3C3C3CCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s7;s1;s3s9;s4s10;s5s10;s5s6s7;s8;s9;s4;s4;s11;s3;s6s15;s15;s2s16;s19s23;s17;s18;s10;s12;s12;s13;s13;s5;s17;s17;s18;s18;s16;s19;s20;s20;s20;s21;s22;s22;s22;s24;s1;s25;s25;s25;s26;s26;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2610813 0.1232553 0.1008148 -13.96825 -9.95965 -9.95792 -9.94265 -9.94046 -9.93747 -9.93563 -9.91760 -9.91741 -9.91475 -9.91449 -9.90936 -9.90708 -9.90636 -9.90182 -9.90111 -9.89824 -9.89712 -9.89095 -9.87972 -9.87834 -0.97271 -0.92907 -0.90420 -0.86679 -0.82941 -0.81099 -0.77647 -0.73594 -0.71901 -0.69153 -0.68609 -0.68232 -0.66399 -0.65559 -0.63763 -0.61663 -0.59698 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.0833 -0.3266 -3.4650 3.4813 -134.1684 -162.4893 -151.6226 0.3461 10.0985 -0.4977 15.2584 -13.0626 -2.1958 0.3461 10.0985 -0.4977 -109.2426 63.3115 -34.5217 -0.1533 3.4640 -85.1421 -10.2707 14.8824 -36.1895 -17.5259 -8764.4823 -3923.9088 -2268.8131 -719.9050 287.1689 -907.4818 685.7510 260.1027 583.7958 -2044.3352 -1920.9290 -1024.0435 235.4645 169.6928 -355.1263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:25,26,22,20,17,18,24,19,16,21,13,12,15,23,10,9,11,7,8,14,6,5,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:54OONNNN2C3C3C3CC3CCC3C3C3CCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s7;s1;s3s9;s4s10;s5s10;s5s6s7;s8;s9;s4;s4;s11;s3;s6s15;s15;s2s16;s19s23;s17;s18;s10;s12;s12;s13;s13;s5;s17;s17;s18;s18;s16;s19;s20;s20;s20;s21;s22;s22;s22;s24;s1;s25;s25;s25;s26;s26;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2656338 0.1260717 0.0975230 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= 301 301 302 302 302 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 18952 LenP2D= 57377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.79D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1146.39736250129 -1146.52529473815 -0.127932236864 -1146.81201258403 -0.286717845878 -1146.81934283150 -0.007330247468 -1146.86171842201 -0.042375590510 -1146.86540780371 -0.003689381703 -1146.86554247144 -0.000134667725 -1146.86558991295 -0.000047441516 -1146.86559551438 -0.000005601423 -1146.86537771108 0.000217803297 -1146.86538872506 -0.000011013985 -1146.86538567827 0.000003046793 -1146.86538918670 -0.000003508426 -1146.86538927681 -0.000000090113 -1146.86538927866 -0.000000001854 -1146.86538927889 -0.000000000223 -1146.86538927881 0.000000000073 -1146.86538927883 -0.000000000018 -1146.86538928 18 1.141735356680e+03 -7.423546827607e+03 2.758917667988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27781725e-02 -1.28491849e-01 -1.36322463e+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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002838467 -0.019418418 0.010690457 0.011062386 -0.016929781 0.020420106 -0.004711337 -0.009750562 0.003228588 -0.012335659 -0.005683862 -0.017390978 0.010202926 0.001570694 -0.010755065 0.004339580 -0.003506068 0.010254646 -0.006178672 0.002604863 -0.006300255 0.010197421 -0.002056634 0.006830926 -0.007963402 0.006406414 -0.010723020 -0.010489610 0.011249826 0.000406894 0.004776378 0.014246898 -0.005231724 0.003663881 0.009202861 0.005503779 -0.000535060 0.011857829 0.012383460 -0.001307896 0.008152260 0.000510934 -0.003257402 -0.002803593 0.000133060 -0.001381264 -0.000484759 -0.000652680 0.007606503 -0.008095318 0.006578022 0.002587554 -0.001791631 0.008352358 -0.007492796 0.006426818 -0.010589054 -0.001408602 0.000925663 -0.002196057 0.009939092 0.002317660 0.005079968 -0.006802276 0.005654458 -0.009003580 -0.003876568 -0.003206254 -0.001687212 0.002863721 -0.002255702 0.004012534 0.002691398 0.002494517 0.000477237 0.001782241 -0.003518078 -0.001491619 -0.004692860 0.004393061 -0.005079879 0.003068629 -0.001235160 0.000064047 0.005016690 -0.000473160 0.001574749 0.001887138 -0.001166889 -0.005967045 -0.003070615 -0.010353617 0.000180461 0.000143604 0.007220945 -0.000480473 -0.004163230 0.002592054 0.002972613 -0.003976327 -0.000323798 -0.001515963 0.003435845 0.003945162 -0.001068501 -0.001472102 0.001869790 -0.002946903 0.004133423 -0.002560092 0.005963392 -0.004189240 -0.002817411 -0.001900064 -0.000200041 -0.001480585 -0.000492609 -0.001402539 -0.000981907 0.001135900 0.003094833 0.001316278 0.001720059 -0.002332904 -0.001088569 -0.001555913 0.002609585 0.002929018 0.000198492 -0.002069760 -0.001925780 -0.004718096 -0.005321701 0.000323122 -0.000871713 -0.000430657 -0.003065649 0.001630244 0.005894882 -0.000708822 -0.003966821 -0.005131289 0.003338099 0.001243672 0.002375083 -0.003396848 0.002156700 0.003444935 0.004628108 -0.004235761 -0.000585385 0.000210324 0.005082547 -0.000640246 -0.006254565 -0.003844847 0.003550415 0.001642799 -0.004178876 -0.000110238 -0.000186010 0.000058863 0.020420106 0.005822867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.88476248371 -1146.88477169971 -0.000009216002 -1146.88477155501 0.000000144696 -1146.88477175197 -0.000000196959 -1146.88477175339 -0.000000001420 -1146.88477175402 -0.000000000624 -1146.88477175398 0.000000000035 -1146.88477175402 -0.000000000037 -1146.88477175 8 1.141204446727e+03 -7.406543829300e+03 2.750589880096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782536 -18.732880 -14.044502 -14.012488 -13.999969 -13.966672 -9.961188 -9.958704 -9.942375 -9.941031 -9.937973 -9.932937 -9.930903 -9.930613 -9.923911 -9.916001 -9.913874 -9.911704 -9.906951 -9.905016 -9.902334 -9.898826 -9.898817 -9.895052 -9.893325 -9.892598 -0.958660 -0.911213 -0.902273 -0.867722 -0.843229 -0.809771 -0.768887 -0.733453 -0.713092 -0.698612 -0.691774 -0.676631 -0.667064 -0.655362 -0.637759 -0.616648 -0.602413 -0.580068 -0.572064 -0.557356 -0.542675 -0.527241 -0.517603 -0.508093 -0.486077 -0.482834 -0.472210 -0.450563 -0.440174 -0.431575 -0.427366 -0.421042 -0.417993 -0.410527 -0.405052 -0.398542 -0.395990 -0.395224 -0.390451 -0.381619 -0.373682 -0.370015 -0.362536 -0.360384 -0.355186 -0.351474 -0.347111 -0.344406 -0.335530 -0.333602 -0.329881 -0.324657 -0.319240 -0.318404 -0.316059 -0.314176 -0.312466 -0.305491 -0.297326 -0.293035 -0.272324 -0.264366 -0.250528 -0.232127 -0.204943 -0.197684 -0.192461 -0.188244 -0.176265 -0.154221 -0.050381 -0.017674 -0.003105 0.013399 0.037547 0.048247 0.071506 0.074406 0.076011 0.082463 0.088540 0.091080 0.095256 0.101395 0.104082 0.105037 0.108616 0.114602 0.117820 0.125929 0.127472 0.130228 0.133164 0.136984 0.139419 0.144195 0.148710 0.152733 0.156473 0.157771 0.159110 0.166671 0.169808 0.172604 0.173516 0.179090 0.183839 0.186312 0.189017 0.192995 0.196630 0.197421 0.200960 0.207952 0.209724 0.217698 0.220543 0.225975 0.230819 0.234131 0.244222 0.254379 0.257711 0.260906 0.264510 0.274318 0.277923 0.279807 0.283677 0.287447 0.291525 0.295086 0.300905 0.302555 0.306671 0.309779 0.316806 0.318634 0.322526 0.331087 0.336606 0.341747 0.343178 0.347707 0.354838 0.359745 0.362219 0.366921 0.372207 0.373972 0.380666 0.384672 0.391068 0.396787 0.398748 0.400576 0.409144 0.412068 0.414532 0.420851 0.425068 0.426423 0.430540 0.432264 0.435011 0.448040 0.467803 0.468084 0.473783 0.475021 0.486440 0.496370 0.498532 0.516549 0.521021 0.531796 0.537500 0.544210 0.555417 0.568027 0.575049 0.593075 0.598213 0.624013 0.628879 0.635614 0.645009 0.652587 0.661719 0.665708 0.684151 0.690319 0.699968 0.721657 0.726679 0.739942 0.744106 0.761128 0.767597 0.787737 0.809661 0.815191 0.829315 0.842215 0.847283 0.863105 0.886503 0.891482 0.892504 0.900878 0.909613 0.920428 0.933437 0.948495 0.958597 0.968315 0.982386 0.983917 0.989495 1.001766 1.004409 1.012208 1.022439 1.033740 1.037978 1.043703 1.054705 1.061849 1.067217 1.079655 1.096513 1.103677 1.104727 1.111334 1.123772 1.128909 1.133886 1.145876 1.159381 1.165826 1.175018 1.187150 1.191748 1.203967 1.211706 1.228752 1.237753 1.263020 1.269408 1.291475 1.305600 1.319534 1.341266 1.370831 1.382373 1.395804 1.416864 1.450697 1.496655 1.536505 1.543458 1.599547 1.748080 1.769180 22.293808 22.472775 22.476534 22.520567 22.540438 22.553280 22.577914 22.584942 22.614305 22.615365 22.625684 22.632254 22.641591 22.647383 22.665002 22.696654 22.713185 22.747878 22.792045 22.826573 31.518042 31.538195 31.553736 31.604017 41.531727 41.554648 29.117099 29.118376 22.045603 22.050105 22.044995 22.046044 15.955156 15.957001 15.953938 15.959675 15.957020 15.952962 15.958959 15.959121 15.957478 15.957319 15.955093 15.952512 15.954764 15.953781 15.955061 15.954820 15.951177 15.956310 15.956994 15.956795 2.576843 2.313885 1.801924 1.882292 1.841766 1.898404 1.597217 1.645621 1.577347 1.404169 1.559936 1.640020 1.578152 1.651399 1.649388 1.579497 1.537026 1.563919 1.399532 1.658150 1.529119 1.526514 1.529723 1.466792 1.452419 1.667487 1.355284 1.026739 1.431325 1.358688 1.214240 1.541829 1.027409 1.543868 1.242741 1.139330 1.152016 1.226631 1.398244 1.331123 0.998650 1.302072 1.389966 1.133963 1.252656 1.103416 1.438356 1.260272 1.252043 1.366911 1.288042 1.338129 1.478200 1.321042 1.511557 1.430532 1.351656 1.402793 1.292310 1.942815 1.695664 1.733019 1.227479 1.456826 2.162081 1.479519 1.798781 1.896551 1.629023 1.611736 1.470612 1.740402 1.711241 1.673933 1.408364 1.538151 1.232297 1.169464 1.311543 1.491371 1.287657 1.399629 1.238118 1.112619 1.263214 1.694992 1.400589 1.282891 1.378327 1.352348 1.247602 1.380669 1.328220 1.088298 1.228909 1.759162 1.378655 1.345975 1.317502 1.350988 1.146841 1.314798 1.261489 1.406069 1.140831 1.558956 1.318010 1.472092 1.383279 1.355022 1.370188 1.282308 1.419544 1.547303 1.252608 1.187749 1.549169 1.398995 1.641239 1.795594 1.491305 1.322989 1.439798 1.732847 1.625430 1.566500 1.490853 1.725378 1.970725 1.602373 1.678548 1.663298 1.493886 1.401454 1.546693 1.623502 1.736915 1.902516 1.646425 1.903932 1.716052 1.948074 1.760025 1.670811 1.902396 2.108433 1.798024 1.686264 2.150943 2.328074 1.644926 1.918891 1.796995 1.624790 1.788321 1.767631 2.081078 1.781678 2.339024 2.111084 2.211378 1.666365 2.295822 2.293228 2.102191 2.040903 2.205821 1.760430 2.234659 2.187779 2.138524 2.207587 2.092935 2.226114 1.612747 2.337684 2.465294 1.642066 2.123701 2.268592 2.302612 2.467503 2.280893 2.792583 3.160772 2.592569 2.183739 2.190237 2.287692 2.468928 2.524291 2.364796 2.596190 2.393616 2.429905 2.318232 2.346502 2.400932 2.276074 2.559225 2.570590 2.497989 2.526723 2.638640 2.672558 2.636427 2.982178 2.726580 2.913270 2.892347 2.682154 2.799625 2.871034 2.890831 2.821829 2.937637 2.887930 2.975808 2.826473 2.849289 2.884078 2.662861 2.771751 2.528147 2.749952 2.690291 2.761912 2.747818 2.701380 2.639567 2.718654 2.753574 2.669712 2.610545 2.765274 2.591995 2.775810 2.869484 2.912015 2.691475 2.691306 2.879714 2.830796 2.844449 2.800343 2.714728 2.864448 2.850850 2.945745 2.954674 2.915354 2.968902 2.823476 2.780018 2.918883 3.069682 2.977123 3.063157 3.633586 3.897030 4.159092 4.091527 5.028144 4.893840 57.409868 57.406856 57.409041 57.408943 57.396009 57.410655 57.404608 57.411138 57.400222 57.396576 57.400434 57.391195 57.386382 57.393494 57.382415 57.403021 57.399247 57.397411 57.388953 57.384434 80.071292 80.069718 80.070934 80.070939 105.845082 105.847048 1.141204446727D+03 PT26232.500S 2017-09-19T15:27:22.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13228 0.85956 0.93746 0.91002 1.19969 1.02342 1.24042 0.41816 0.27568 0.47676 1.13225 0.85949 0.94527 0.89101 1.13927 1.19260 1.14252 0.34292 0.42451 0.36264 1.15911 0.83109 0.81463 0.72812 1.03361 1.00284 1.06062 0.18637 0.17713 0.24418 1.15951 0.83076 0.83370 0.79420 0.98623 0.90694 1.08495 0.16738 0.06064 0.30301 1.15920 0.83104 0.82384 0.76307 1.01486 1.00429 1.07197 0.22890 0.16773 0.28246 1.15964 0.83043 0.87295 0.74740 1.03657 1.00002 0.91836 0.26312 0.15169 0.09487 1.17415 0.81376 0.73739 0.45856 0.88795 0.89896 0.88495 0.07899 -0.06234 0.07475 1.17432 0.81379 0.75747 0.34874 0.83382 0.87288 0.88727 0.10885 0.00209 0.06054 1.17426 0.81375 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0.83328 0.23415 0.20634 0.25021 1.17415 0.81427 0.72237 0.73593 0.91512 0.93128 0.90313 0.20672 0.24088 0.18547 1.17440 0.81393 0.77214 0.31964 0.89011 0.86255 0.79892 -0.00186 0.03234 0.07545 1.17430 0.81409 0.74669 0.56146 0.86567 0.91883 0.86011 0.14456 0.15873 0.13989 1.17422 0.81432 0.72746 0.67559 0.91888 0.89691 0.90709 0.22336 0.17122 0.19368 1.17423 0.81432 0.72789 0.66550 0.88312 0.90891 0.92833 0.14568 0.20823 0.23306 0.51569 0.26752 0.50992 0.26266 0.51137 0.25215 0.51011 0.26207 0.50157 0.25315 0.49527 0.19899 0.51523 0.28284 0.51433 0.28923 0.51450 0.27207 0.51506 0.28962 0.52186 0.26008 0.51945 0.25026 0.51171 0.25099 0.51208 0.25276 0.51165 0.25375 0.51809 0.24253 0.51213 0.25009 0.51459 0.26560 0.51408 0.26249 0.51325 0.23153 0.48486 0.16125 0.51627 0.25950 0.51140 0.26279 0.51374 0.27203 0.51124 0.26679 0.51376 0.27009 0.51614 0.26987 0.48496 0.16088 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.473443 -0.432481 -0.237709 -0.127316 -0.347364 -0.075048 0.052893 0.140234 0.271396 -0.030406 0.200263 -0.411420 -0.458894 0.046774 0.381987 -0.562579 -0.323550 -0.344647 -0.343968 -0.632063 -0.571500 -0.829323 0.262381 -0.384337 -0.702726 -0.689269 0.216798 0.227416 0.236477 0.227820 0.245272 0.305734 0.201929 0.196445 0.213433 0.195321 0.218061 0.230293 0.237296 0.235160 0.234597 0.239379 0.237778 0.219810 0.223433 0.255218 0.353890 0.224236 0.225814 0.214228 0.221966 0.216152 0.213995 0.354160 0.00000 -13.96667 -9.96119 -9.95870 -9.94237 -9.94103 -9.93797 -9.93294 -9.93090 -9.93061 -9.92391 -9.91600 -9.91387 -9.91170 -9.90695 -9.90502 -9.90233 -9.89883 -9.89882 -9.89505 -9.89332 -9.89260 -0.95866 -0.91121 -0.90227 -0.86772 -0.84323 -0.80977 -0.76889 -0.73345 -0.71309 -0.69861 -0.69177 -0.67663 -0.66706 -0.65536 -0.63776 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0.30091 0.30256 0.30667 0.30978 0.31681 0.31863 0.32253 0.33109 0.33661 0.34175 0.34318 0.34771 0.35484 0.35974 0.36222 0.36692 0.37221 0.37397 0.38067 0.38467 0.39107 0.39679 0.39875 0.40058 0.40914 0.41207 0.41453 0.42085 0.42507 0.42642 0.43054 0.43226 0.43501 0.44804 0.46780 0.46808 0.47378 0.47502 0.48644 0.49637 0.49853 0.51655 0.52102 0.53180 0.53750 0.54421 0.55542 0.56803 0.57505 0.59307 0.59821 0.62401 0.62888 0.63561 0.64501 0.65259 0.66172 0.66571 0.68415 0.69032 0.69997 0.72166 0.72668 0.73994 0.74411 0.76113 0.76760 0.78774 0.80966 0.81519 0.82931 0.84221 0.84728 0.86310 0.88650 0.89148 0.89250 0.90088 0.90961 0.92043 0.93344 0.94850 0.95860 0.96831 0.98239 0.98392 0.98950 1.00177 1.00441 1.01221 1.02244 1.03374 1.03798 1.04370 1.05471 1.06185 1.06722 1.07965 1.09651 1.10368 1.10473 1.11133 1.12377 1.12891 1.13389 1.14588 1.15938 1.16583 1.17502 1.18715 1.19175 1.20397 1.21171 1.22875 1.23775 1.26302 1.26941 1.29148 1.30560 1.31953 1.34127 1.37083 1.38237 1.39580 1.41686 1.45070 1.49665 1.53650 1.54346 1.59955 1.74808 1.76918 22.29381 22.47277 22.47653 22.52057 22.54044 22.55328 22.57791 22.58494 22.61430 22.61536 22.62568 22.63225 22.64159 22.64738 22.66500 22.69665 22.71318 22.74788 22.79204 22.82657 31.51804 31.53819 31.55374 31.60402 41.53173 41.55465 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 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0.51037 0.25217 0.51514 0.21277 0.51062 0.25425 0.51849 0.24872 0.51034 0.25566 0.51019 0.26553 0.50999 0.26332 0.51135 0.24015 0.45248 0.18279 0.51325 0.26615 0.50866 0.25948 0.50913 0.27257 0.50858 0.27103 0.50857 0.26590 0.51254 0.27280 0.48550 0.16205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.500745 -0.441823 -0.230090 -0.198872 -0.390466 -0.080727 0.038221 0.147343 0.257966 -0.030972 0.179618 -0.432931 -0.399627 0.054711 0.373528 -0.540182 -0.309331 -0.314633 -0.348711 -0.677842 -0.538377 -0.849400 0.248165 -0.370830 -0.686840 -0.688415 0.188952 0.223289 0.247696 0.226833 0.249140 0.334407 0.217511 0.193017 0.231661 0.196854 0.221076 0.241376 0.237456 0.272092 0.235130 0.232782 0.234003 0.224284 0.226688 0.248501 0.364724 0.220607 0.231852 0.218305 0.220395 0.225524 0.214660 0.352450 0.00000 4.26070581e-01 -1.48863543e-01 -1.44178483e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0830 -0.3784 -3.6647 3.8400 -118.4745 -164.6146 -159.3266 4.5035 3.9268 1.7087 28.9974 -17.1427 -11.8547 4.5035 3.9268 1.7087 -73.7279 34.9227 -0.8392 -16.2029 -11.2283 -67.0916 -31.4968 3.8747 -17.9919 -8.0547 -8836.3620 -4360.6407 -1417.0028 -285.3306 -274.7627 -355.6779 413.4121 -332.5976 335.6565 -2158.6407 -1882.3864 -946.1916 92.0800 -36.4028 -206.1080 0 -1146.8847718 4.839E-9 8.485E-6 21.5588802,-12.7451869,-8.8136933,3.3482354,2.9194564,1.2703938 C01 [X(C20H28N4O2)] 0.4260706 -0.1488635 -1.4417848 @ -0.000029764 0.000006652 0.000031745 0.000000496 0.000000104 0.000008796 -0.000007166 -0.000035241 0.000025011 0.000019076 -0.000019872 0.000005324 0.000001160 0.000004279 -0.000003539 0.000002226 -0.000001122 0.000000790 -0.000006100 0.000000925 0.000000860 0.000000136 0.000001070 -0.000019012 0.000003774 0.000001557 -0.000004217 0.000005068 0.000004566 -0.000009628 -0.000014313 0.000005502 0.000001569 -0.000010144 0.000028734 0.000003578 -0.000007181 -0.000021043 -0.000006415 -0.000003015 0.000005982 0.000006438 0.000008471 0.000006644 -0.000001242 0.000010929 -0.000008119 -0.000003981 0.000006963 0.000012182 -0.000002827 0.000004930 -0.000008227 -0.000009241 0.000010422 0.000008208 0.000001026 0.000018494 0.000004495 -0.000013243 -0.000009387 -0.000002042 -0.000005822 0.000004555 -0.000004233 -0.000005419 -0.000004474 0.000001248 -0.000008899 0.000004375 -0.000001842 0.000002201 -0.000001228 -0.000001836 -0.000000648 -0.000022015 0.000010033 0.000001271 -0.000000020 -0.000000764 0.000000661 0.000000464 -0.000005810 0.000000610 -0.000001398 -0.000003940 -0.000000314 -0.000000479 0.000010303 0.000001894 -0.000001762 0.000005202 0.000003652 0.000007889 -0.000004944 0.000004176 0.000000319 -0.000000806 0.000004246 0.000000157 -0.000002771 0.000006465 0.000000794 0.000003017 0.000002953 -0.000001299 -0.000003440 0.000002636 -0.000010886 0.000007526 0.000005960 0.000001002 -0.000003948 -0.000002376 0.000006542 0.000005549 -0.000006587 -0.000008326 0.000007662 -0.000003604 -0.000006331 -0.000001335 -0.000001628 -0.000000031 -0.000000507 -0.000001502 0.000000293 0.000000278 -0.000005030 -0.000000405 -0.000003591 0.000002758 -0.000001278 0.000005652 -0.000002613 -0.000003244 0.000000396 -0.000001980 0.000020158 -0.000009959 -0.000019006 -0.000001902 -0.000001290 0.000003103 -0.000001358 0.000001976 0.000003131 -0.000000873 -0.000000628 0.000002474 0.000006468 -0.000004708 0.000004405 0.000003596 0.000002980 -0.000001445 0.000005880 -0.000000647 0.000007909 -0.000000257 -0.000000056 -0.000005423 328.23959999999977 AuxInfo=1/0/N:25,26,22,20,17,18,24,19,16,21,13,12,15,23,10,9,11,7,8,14,6,5,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:54OONNNN2C3C3C3CC3CCC3C3C3CCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s7;s1;s3s9;s4s10;s5s10;s5s6s7;s8;s9;s4;s4;s11;s3;s6s15;s15;s2s16;s19s23;s17;s18;s10;s12;s12;s13;s13;s5;s17;s17;s18;s18;s16;s19;s20;s20;s20;s21;s22;s22;s22;s24;s1;s25;s25;s25;s26;s26;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000181401 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H28N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.23959999999977 0 1 AuxInfo=1/0/N:25,26,22,20,17,18,24,19,16,21,13,12,15,23,10,9,11,7,8,14,6,5,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:54OONNNN2C3C3C3CC3CCC3C3C3CCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s7;s1;s3s9;s4s10;s5s10;s5s6s7;s8;s9;s4;s4;s11;s3;s6s15;s15;s2s16;s19s23;s17;s18;s10;s12;s12;s13;s13;s5;s17;s17;s18;s18;s16;s19;s20;s20;s20;s21;s22;s22;s22;s24;s1;s25;s25;s25;s26;s26;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19229.inp" -scrdir="/scratch/" chk=000181401-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000181401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000047 0.110247 0.023518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.252486e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2367.8647092507 316 736 316 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C20H28N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:25,26,22,20,17,18,24,19,16,21,13,12,15,23,10,9,11,7,8,14,6,5,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:54OONNNN2C3C3C3CC3CCC3C3C3CCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s7;s1;s3s9;s4s10;s5s10;s5s6s7;s8;s9;s4;s4;s11;s3;s6s15;s15;s2s16;s19s23;s17;s18;s10;s12;s12;s13;s13;s5;s17;s17;s18;s18;s16;s19;s20;s20;s20;s21;s22;s22;s22;s24;s1;s25;s25;s25;s26;s26;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2656338 0.1260717 0.0975230 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 18952 LenP2D= 57377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.79D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1146.44445998048 -1146.56100641334 -0.116546432870 -1146.83150339196 -0.270496978615 -1146.84962195425 -0.018118562289 -1146.88031080207 -0.030688847824 -1146.88449629753 -0.004185495454 -1146.88468002660 -0.000183729076 -1146.88471045917 -0.000030432569 -1146.88471673310 -0.000006273926 -1146.88475859391 -0.000041860812 -1146.88477077382 -0.000012179910 -1146.88476887820 0.000001895619 -1146.88477109163 -0.000002213428 -1146.88477111924 -0.000000027614 -1146.88477112072 -0.000000001479 -1146.88477112078 -0.000000000054 -1146.88477112083 -0.000000000055 -1146.88477112 17 1.141204383952e+03 -7.406543654570e+03 2.750589790246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 8.23D+02 1.66D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.99D+02 2.26D+00. 162 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.12D+00 7.68D-02. 162 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 5.97D-04 1.52D-03. 92 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 7.80D-08 2.47D-05. 13 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 5.51D-12 2.87D-07. 2 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 2.42D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 755 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.241 -2.150 325.750 -40.121 -3.708 172.528 529.708 -18.011 656.251 -108.568 -19.671 299.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10266.800S 2017-09-19T16:10:21.000+02:00 -18.78253 -18.73285 -14.04451 -14.01249 -13.99996 -13.96668 -9.96121 -9.95870 -9.94238 -9.94102 -9.93798 -9.93293 -9.93090 -9.93061 -9.92391 -9.91601 -9.91388 -9.91170 -9.90695 -9.90502 -9.90234 -9.89883 -9.89882 -9.89505 -9.89333 -9.89259 -0.95866 -0.91120 -0.90228 -0.86772 -0.84322 -0.80977 -0.76889 -0.73345 -0.71309 -0.69861 -0.69177 -0.67663 -0.66706 -0.65536 -0.63776 -0.61665 -0.60242 -0.58007 -0.57206 -0.55736 -0.54268 -0.52724 -0.51760 -0.50809 -0.48608 -0.48283 -0.47221 -0.45056 -0.44017 -0.43158 -0.42737 -0.42104 -0.41799 -0.41053 -0.40505 -0.39854 -0.39599 -0.39522 -0.39045 -0.38162 -0.37369 -0.37002 -0.36254 -0.36039 -0.35519 -0.35147 -0.34711 -0.34441 -0.33553 -0.33360 -0.32988 -0.32466 -0.31924 -0.31840 -0.31606 -0.31418 -0.31247 -0.30549 -0.29732 -0.29304 -0.27232 -0.26436 -0.25053 -0.23213 -0.20493 -0.19769 -0.19246 -0.18825 -0.17627 -0.15422 -0.05038 -0.01768 -0.00311 0.01340 0.03755 0.04824 0.07150 0.07440 0.07601 0.08246 0.08854 0.09108 0.09526 0.10139 0.10407 0.10503 0.10861 0.11460 0.11782 0.12592 0.12746 0.13022 0.13316 0.13697 0.13941 0.14419 0.14871 0.15273 0.15647 0.15776 0.15910 0.16667 0.16980 0.17261 0.17351 0.17908 0.18384 0.18632 0.18901 0.19297 0.19662 0.19741 0.20095 0.20795 0.20972 0.21768 0.22055 0.22597 0.23082 0.23414 0.24422 0.25440 0.25773 0.26089 0.26450 0.27428 0.27792 0.27981 0.28366 0.28741 0.29149 0.29507 0.30087 0.30255 0.30664 0.30977 0.31678 0.31864 0.32247 0.33109 0.33660 0.34174 0.34316 0.34770 0.35481 0.35975 0.36221 0.36691 0.37221 0.37396 0.38066 0.38467 0.39105 0.39681 0.39874 0.40057 0.40913 0.41206 0.41450 0.42085 0.42506 0.42642 0.43054 0.43226 0.43498 0.44804 0.46778 0.46803 0.47378 0.47501 0.48642 0.49636 0.49854 0.51656 0.52105 0.53180 0.53747 0.54417 0.55542 0.56802 0.57504 0.59308 0.59821 0.62402 0.62888 0.63562 0.64503 0.65259 0.66170 0.66570 0.68412 0.69033 0.69998 0.72162 0.72669 0.73996 0.74410 0.76115 0.76760 0.78773 0.80969 0.81517 0.82932 0.84220 0.84729 0.86308 0.88650 0.89147 0.89250 0.90088 0.90961 0.92043 0.93344 0.94849 0.95859 0.96832 0.98238 0.98390 0.98949 1.00174 1.00442 1.01222 1.02243 1.03373 1.03797 1.04367 1.05471 1.06185 1.06721 1.07965 1.09651 1.10367 1.10472 1.11133 1.12372 1.12889 1.13386 1.14586 1.15936 1.16579 1.17502 1.18714 1.19175 1.20397 1.21171 1.22875 1.23772 1.26303 1.26940 1.29145 1.30561 1.31954 1.34125 1.37083 1.38238 1.39581 1.41687 1.45069 1.49662 1.53649 1.54345 1.59942 1.74808 1.76918 22.29381 22.47278 22.47653 22.52057 22.54043 22.55328 22.57791 22.58494 22.61430 22.61537 22.62568 22.63225 22.64160 22.64738 22.66500 22.69665 22.71318 22.74787 22.79204 22.82657 31.51804 31.53819 31.55373 31.60401 41.53173 41.55467 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.500769 -0.441813 -0.230367 -0.198723 -0.390413 -0.080552 0.038341 0.147413 0.257824 -0.030786 0.180032 -0.433072 -0.399660 0.054483 0.373708 -0.540279 -0.309370 -0.314841 -0.348910 -0.677852 -0.538479 -0.849464 0.248143 -0.370819 -0.686806 -0.688432 0.188921 0.223332 0.247761 0.226820 0.249122 0.334385 0.217540 0.192989 0.231705 0.196900 0.221078 0.241397 0.237466 0.272091 0.235146 0.232775 0.234028 0.224291 0.226717 0.248494 0.364704 0.220597 0.231845 0.218284 0.220414 0.225538 0.214677 0.352449 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C C C C C C C C C C C C C C C -0.136065 -0.089365 -0.230367 -0.198723 -0.056028 -0.080552 0.038341 0.147413 0.257824 0.158135 0.180032 0.038021 0.076282 0.054483 0.373708 -0.319201 0.101159 0.113765 -0.107513 0.066851 -0.305704 -0.164428 0.248143 -0.122325 -0.016081 -0.027805 0.00000 2.96685290e-01 -1.81950624e-01 1.47006478e+00 3.11240663e+02 -2.15003097e+00 3.25750105e+02 -4.01206590e+01 -3.70831666e+00 1.72528022e+02 -6.4532 0.0003 0.0005 0.0006 4.1554 6.5315 10.4555 13.4636 27.1469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2215 13.0599 27.0777 43.6823 49.7562 66.7114 77.4616 82.9698 90.3168 93.2539 102.9074 124.3457 142.7670 152.0675 186.2360 201.2212 215.0643 236.8404 244.2210 258.8652 277.7802 286.4370 289.5679 293.2088 300.7561 331.1379 332.1902 336.5102 355.8850 387.6529 394.3093 395.2481 410.6916 427.8206 439.4198 456.6371 465.0091 535.2919 542.0855 544.6250 556.9090 579.9132 615.9974 628.8415 648.3890 661.3765 681.2347 716.3955 735.5069 763.8136 773.1888 790.6250 800.7314 802.4131 805.3397 813.4765 818.2350 827.3175 864.7003 869.1009 895.5313 902.7523 926.1864 926.5552 961.4985 984.0568 992.6508 1007.6222 1040.8127 1041.1850 1066.0074 1068.7683 1079.2945 1082.4263 1094.4652 1100.5971 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