Gaussian 09 GINC-KIMIK2035 CBGUSER 000190901 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:12,24,19,22,23,16,17,7,8,20,21,13,14,4,5,15,6,18,10,9,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,24.1/rA:50O1NNCCCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5s7;s3s6;s9;s1s3;s3;s10;s10;s11;s13;s14;s15;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s12;s13;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32212.inp" -scrdir="/scratch/" chk=000190901.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000190901 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 11 4 5 6 9 11 12 7 25 26 8 27 28 9 29 30 8 31 32 33 34 10 35 13 14 15 36 37 38 16 39 17 40 18 41 42 19 43 19 44 20 21 45 22 46 23 47 24 48 24 49 50 1.2281 1.5043 1.5016 1.4998 1.4925 1.3965 1.4784 1.5458 1.1111 1.1032 1.5435 1.1104 1.1111 1.5491 1.1121 1.1124 1.5401 1.1018 1.1015 1.1022 1.1015 1.5198 1.1393 1.4053 1.4007 1.5195 1.1036 1.1042 1.1035 1.3961 1.0912 1.3991 1.0884 1.5015 1.1092 1.1181 1.3994 1.0889 1.3971 1.0885 1.4027 1.4043 1.088 1.3983 1.0874 1.3959 1.0915 1.3976 1.0888 1.3995 1.0891 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 9 9 11 2 2 2 7 7 25 2 2 2 8 8 27 2 2 2 9 9 29 4 4 4 8 8 31 5 5 5 7 7 33 3 3 3 6 6 10 9 9 13 1 1 3 3 3 3 36 36 37 10 10 16 10 10 17 11 11 11 18 18 41 13 13 19 14 14 19 15 15 20 16 16 17 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 5 6 6 11 12 12 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 6 10 35 10 35 35 13 14 14 3 15 15 36 37 38 37 38 38 16 39 39 17 40 40 18 41 42 41 42 42 19 43 43 19 44 44 20 21 21 17 45 45 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 104.5186 110.7286 113.1885 117.7794 117.5493 122.2073 108.2306 106.2515 112.4264 110.6164 112.2434 106.9148 108.1987 112.2415 106.4675 112.9041 110.9577 105.8932 111.4857 106.7589 113.0637 110.1762 108.171 107.0837 105.7314 111.1967 111.0547 111.0438 111.4572 106.4452 105.6942 111.0869 111.0803 111.087 111.63 106.3537 112.8354 109.0318 106.6069 112.8343 107.0877 108.1364 117.873 122.7792 119.3468 119.6041 121.0829 119.2705 110.2149 110.4607 111.6245 106.694 108.3666 109.3334 120.307 119.755 119.9359 120.2021 120.5744 119.2235 113.0444 110.2875 107.267 112.1624 108.7379 104.8831 120.142 119.8736 119.9843 120.2664 119.7555 119.978 120.2107 120.0101 119.7666 119.7327 120.0825 120.1847 119.9141 120.3655 119.719 119.983 119.7588 120.2581 120.2902 119.7498 119.96 120.2496 119.7983 119.9521 119.7957 120.143 120.0612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 11 11 11 12 12 12 9 9 12 12 9 9 9 11 11 11 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 3 3 6 6 35 35 9 9 14 14 9 9 13 13 1 1 1 3 3 3 10 10 39 39 10 10 40 40 11 11 41 41 42 42 13 13 43 43 14 14 44 44 15 15 21 21 15 15 20 20 18 18 46 46 18 18 47 47 20 20 48 48 21 21 49 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 25 26 7 25 26 8 27 28 8 27 28 9 29 30 9 29 30 6 10 35 6 10 35 1 15 1 15 36 37 38 36 37 38 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 3 10 35 3 10 35 3 10 35 5 33 34 5 33 34 5 33 34 13 14 13 14 13 14 16 39 16 39 17 40 17 40 18 41 42 18 41 42 19 43 19 43 19 44 19 44 20 21 20 21 20 21 17 45 17 45 16 45 16 45 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 50 26.5562 -92.2705 151.1038 -95.6455 145.5278 28.9022 -27.4056 -152.6493 91.9216 93.1704 -32.0733 -147.5024 177.5166 -62.1095 55.3856 60.5345 -179.0916 -61.5966 -104.8901 128.9053 12.3866 57.7128 -68.4918 174.9895 -13.4606 168.8834 -175.2023 7.1416 33.1269 150.7797 -87.3488 -165.0916 -47.4388 74.4327 -15.6821 104.9392 -136.7239 100.3399 -139.0388 -20.7019 -140.3387 -19.7174 98.6195 17.8534 -102.7363 139.0956 142.7044 22.1147 -96.0533 -98.5992 140.8112 22.6431 54.9642 179.1041 -62.0284 -63.3806 60.7594 179.6268 179.8752 -55.9848 62.8827 -1.2687 119.3209 -122.1542 -121.9897 -1.4001 117.1248 119.5116 -119.8988 -1.3739 -79.2757 100.3649 154.5191 -25.8404 36.2632 -144.0963 -179.8454 0.6958 0.5013 -178.9575 179.723 -0.2428 -0.6416 179.3927 -103.7381 129.7985 16.1164 73.8823 -52.5811 -166.2633 -0.053 -179.9755 179.4048 -0.5177 0.3359 -179.7433 -179.6979 0.223 -133.6154 47.6782 -8.1557 173.1379 107.3774 -71.329 -0.2578 179.8538 179.6646 -0.2238 0.1171 -179.9947 -179.8036 0.0846 -178.9077 0.6539 -0.1982 179.3634 179.0488 -0.9745 0.3367 -179.6866 -0.0616 179.8889 -179.626 0.3245 -0.2161 179.8487 179.8073 -0.1278 0.1832 -179.8991 -179.7672 0.1505 -0.0439 -179.9616 179.8911 -0.0266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16798 LenP2D= 52019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.14D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00119 0.00401 0.00435 0.00448 0.00524 0.00558 0.00653 0.00907 0.01081 0.01499 0.01538 0.01666 0.02010 0.02054 0.02073 0.02082 0.02093 0.02095 0.02104 0.02107 0.02110 0.02113 0.02114 0.02116 0.02119 0.02122 0.02123 0.02128 0.02150 0.02240 0.03780 0.03964 0.04041 0.04236 0.04517 0.04564 0.04990 0.05061 0.05405 0.05441 0.05634 0.05833 0.06153 0.06261 0.06383 0.06908 0.06923 0.06999 0.07139 0.07561 0.08444 0.08573 0.09072 0.09277 0.09636 0.09985 0.11514 0.12871 0.13373 0.14460 0.15870 0.15934 0.15989 0.15991 0.16000 0.16000 0.16000 0.16003 0.16004 0.16018 0.16029 0.16078 0.16230 0.18344 0.19221 0.19745 0.20863 0.21819 0.21984 0.21999 0.22006 0.22116 0.23451 0.23581 0.23769 0.23944 0.24879 0.25101 0.26165 0.26579 0.26777 0.28050 0.29033 0.29532 0.29688 0.29840 0.30642 0.31150 0.31467 0.31721 0.32078 0.32387 0.32399 0.32483 0.32588 0.32685 0.32801 0.33138 0.33246 0.33327 0.33340 0.33441 0.33491 0.33513 0.33541 0.34267 0.34435 0.34638 0.34710 0.34864 0.34922 0.34946 0.34968 0.35028 0.35068 0.35102 0.35239 0.35988 0.41607 0.41626 0.41690 0.41879 0.44618 0.44882 0.45191 0.45552 0.45795 0.45899 0.45940 0.46084 0.47971 0.50701 0.85104 RFO step: Lambda=-3.37793904D-08. 1 2 0.00093807 0.00000051 0.00000039 0.00000003 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 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 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1.91306 1.86944 1.86445 1.81694 1.93987 1.94063 1.93825 1.95587 1.87354 1.81983 1.93551 1.94370 1.93541 1.95897 1.87170 1.94656 1.93432 1.81213 1.98369 1.89900 1.87845 2.06457 2.15278 2.06555 2.12983 2.09286 2.05976 1.89909 1.93613 1.93530 1.87210 1.90075 1.91894 2.11168 2.07782 2.09366 2.10784 2.10270 2.07264 1.96881 1.94511 1.83125 1.92361 1.91388 1.87671 2.09780 2.09034 2.09504 2.10034 2.08861 2.09423 2.11038 2.09946 2.07311 2.08316 2.10003 2.10000 2.10756 2.08671 2.08886 2.10354 2.07907 2.10055 2.09614 2.09135 2.09570 2.10036 2.08980 2.09301 2.08564 2.09832 2.09922 0.65836 -1.40073 2.82202 -1.50052 2.72358 0.66313 -0.68672 -2.87553 1.36389 1.44941 -0.73940 -2.78316 -3.02554 -0.91967 1.13068 1.21891 -2.95841 -0.90806 -1.93612 2.11819 0.10588 1.02840 -1.20048 3.07040 -0.12225 3.06049 -3.07454 0.10819 0.58354 2.63904 -1.50660 -2.74568 -0.69018 1.44736 -0.37571 1.71215 -2.48494 1.66713 -2.52819 -0.44209 -2.51221 -0.42435 1.66175 0.45082 -1.63314 2.56713 2.60669 0.52273 -1.56018 -1.57576 2.62346 0.54055 0.79604 2.99805 -1.19255 -1.28426 0.91776 3.01034 2.98233 -1.09884 0.99374 -0.04498 2.03905 -2.15111 -2.13393 -0.04990 2.04313 2.05401 -2.14515 -0.05212 -0.83260 2.33539 -3.04106 0.12693 1.13795 -1.97725 -3.11681 0.03232 -0.00028 -3.13433 3.11506 -0.02280 -0.00012 -3.13798 -1.68980 2.41864 0.39274 1.41155 -0.76319 -2.78909 0.00087 -3.14138 3.13486 -0.00739 -0.00008 3.14150 3.13785 -0.00376 -2.33683 0.82817 -0.15037 3.01463 1.91235 -1.20584 -0.00106 3.14097 3.14119 0.00003 0.00067 -3.14136 -3.14091 0.00025 -3.11706 0.01360 0.00147 3.13213 3.11864 -0.01554 -0.00004 -3.13422 -0.00233 3.13895 -3.13298 0.00830 -0.00054 -3.13758 3.13355 -0.00349 0.00172 3.14134 -3.13956 0.00006 -0.00031 -3.13992 3.13672 -0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.004589 0.000938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.036295e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 11 4 5 6 9 11 12 7 25 26 8 27 28 9 29 30 8 31 32 33 34 10 35 13 14 15 36 37 38 16 39 17 40 18 41 42 19 43 19 44 20 21 45 22 46 23 47 24 48 24 49 50 1.2789 1.4943 1.4968 1.4849 1.4876 1.3856 1.4713 1.5705 1.107 1.1039 1.5663 1.1009 1.1069 1.5523 1.1071 1.1187 1.5655 1.1046 1.1043 1.1048 1.104 1.5371 1.1076 1.421 1.418 1.5365 1.1037 1.1011 1.1073 1.4101 1.0961 1.4151 1.0948 1.5306 1.1043 1.1046 1.4154 1.0959 1.4118 1.0961 1.4174 1.4198 1.0958 1.4145 1.0978 1.4119 1.0969 1.4131 1.096 1.4153 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 9 9 11 2 2 2 7 7 25 2 2 2 8 8 27 2 2 2 9 9 29 4 4 4 8 8 31 5 5 5 7 7 33 3 3 3 6 6 10 9 9 13 1 1 3 3 3 3 36 36 37 10 10 16 10 10 17 11 11 11 18 18 41 13 13 19 14 14 19 15 15 20 16 16 17 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 5 6 6 11 12 12 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 6 10 35 10 35 35 13 14 14 3 15 15 36 37 38 37 38 38 16 39 39 17 40 40 18 41 42 41 42 42 19 43 43 19 44 44 20 21 21 17 45 45 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 102.6501 112.6123 114.5577 118.2175 117.2626 123.6725 106.9073 108.1868 110.8372 109.6052 113.3457 107.8523 106.2693 111.4788 107.6521 114.5226 109.7098 107.0323 112.7954 107.0601 113.2517 109.6123 107.1104 106.8294 104.1005 111.1411 111.1957 111.0503 112.069 107.3455 104.2713 110.9013 111.36 110.891 112.2388 107.2406 111.5305 110.8221 103.8235 113.6651 108.7985 107.6337 118.2866 123.3479 118.3491 122.0324 119.9076 118.0186 108.8079 110.9301 110.886 107.2633 108.8991 109.9552 120.9902 119.0483 119.9601 120.7691 120.4763 118.7542 112.8042 111.4442 104.915 110.2191 109.6576 107.5329 120.1946 119.7661 120.0393 120.3402 119.6703 119.9896 120.9224 120.2836 118.7808 119.3568 120.323 120.3202 120.7541 119.5603 119.6826 120.5246 119.1222 120.3518 120.1004 119.8245 120.0751 120.3413 119.7377 119.9205 119.4986 120.2249 120.2764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 11 11 11 12 12 12 9 9 12 12 9 9 9 11 11 11 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 3 3 6 6 35 35 9 9 14 14 9 9 13 13 1 1 1 3 3 3 10 10 39 39 10 10 40 40 11 11 41 41 42 42 13 13 43 43 14 14 44 44 15 15 21 21 15 15 20 20 18 18 46 46 18 18 47 47 20 20 48 48 21 21 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 25 26 7 25 26 8 27 28 8 27 28 9 29 30 9 29 30 6 10 35 6 10 35 1 15 1 15 36 37 38 36 37 38 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 3 10 35 3 10 35 3 10 35 5 33 34 5 33 34 5 33 34 13 14 13 14 13 14 16 39 16 39 17 40 17 40 18 41 42 18 41 42 19 43 19 43 19 44 19 44 20 21 20 21 20 21 17 45 17 45 16 45 16 45 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 37.7395 -80.2297 161.7161 -85.9646 156.0663 38.0121 -39.3184 -164.7315 78.169 83.0804 -42.3327 -159.4322 -173.324 -52.6721 64.8104 69.8585 -169.4896 -52.0071 -110.9522 121.336 6.037 58.9028 -68.809 175.892 -6.9888 175.3559 -176.1445 6.2002 33.3475 151.1166 -86.4014 -157.401 -39.6319 82.8501 -21.5817 98.0357 -142.4398 95.4549 -144.9277 -25.4032 -144.0022 -24.3848 95.1397 25.7697 -93.6368 147.0216 149.3006 29.8941 -89.4475 -90.3402 150.2533 30.9117 45.5949 171.76 -68.3353 -73.5869 52.5782 172.4829 170.8644 -62.9705 56.9342 -2.5087 116.9049 -123.1746 -122.1876 -2.7741 117.1464 117.763 -122.8235 -2.903 -47.7086 133.7903 -174.2466 7.2523 65.191 -113.3101 -178.5921 1.8364 -0.0148 -179.5863 178.4928 -1.2845 -0.0074 -179.7847 -96.8022 138.5908 22.5145 80.9048 -43.7023 -159.7785 0.048 -179.9887 179.6156 -0.4211 -0.0035 179.9952 179.7775 -0.2238 -133.8332 47.5064 -8.5589 172.7807 109.6358 -69.0246 -0.0583 179.9683 179.9785 0.0052 0.0363 -179.9903 -179.9624 0.011 -178.5954 0.7747 0.0848 179.4549 178.6852 -0.8925 -0.0037 -179.5813 -0.1333 179.8482 -179.5026 0.4788 -0.0293 -179.7677 179.5432 -0.1952 0.0988 179.9845 -179.8826 0.0031 -0.0183 -179.904 179.7196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:12,24,19,22,23,16,17,7,8,20,21,13,14,4,5,15,6,18,10,9,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,24.1/rA:50O1NNCCCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5s7;s3s6;s9;s1s3;s3;s10;s10;s11;s13;s14;s15;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s12;s13;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584584 0.000000 2.270005 2.967398 0.000000 5.044326 1.504266 4.385274 0.000000 3.148552 1.501586 3.537171 2.376995 0.000000 3.738761 1.499803 2.534117 2.471696 2.505538 0.000000 5.560076 2.471274 5.374019 1.545795 2.457731 3.297314 0.000000 4.563258 2.466732 4.945168 2.460181 1.543481 3.301618 1.540142 0.000000 2.724825 2.520161 1.492452 3.855839 3.015472 1.549136 4.577222 4.136150 0.000000 3.839848 3.878828 2.452849 5.028191 4.425793 2.556733 5.690831 5.341310 1.519790 0.000000 1.228102 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3.949042 4.154986 4.446838 4.764052 4.817323 5.917564 4.839539 6.923712 6.023914 6.973392 4.951170 4.671930 2.164699 3.704817 3.091485 2.455474 4.890193 5.693850 3.670669 4.719254 0.000000 4.421745 3.778098 2.104760 4.706537 4.983306 3.066035 5.960650 6.086084 2.612480 2.690603 3.373670 1.103690 3.223018 3.301169 3.948096 4.138811 4.201862 4.263194 4.564299 4.553065 4.953094 5.438133 5.773649 5.993268 5.179952 4.430819 4.944366 5.475876 2.605729 3.983542 6.118548 6.878518 6.254022 7.066310 3.647293 0.000000 3.989938 4.353252 2.129450 5.417088 5.308980 4.126914 6.759913 6.686978 3.416200 3.852646 2.737292 1.101054 3.951065 4.830046 2.613998 4.971966 5.698388 2.737086 5.765793 2.844460 3.728619 3.880679 4.565130 4.634139 5.596398 5.385381 5.173351 5.494537 3.962475 5.169046 7.165499 7.581006 7.015766 7.512364 4.160327 1.775308 0.000000 4.145007 2.938146 2.133679 3.739633 4.144800 3.012955 5.189966 5.380623 3.022770 3.874141 3.007099 1.107304 4.566795 4.600038 3.265325 5.712220 5.741770 4.080207 6.227808 4.364819 5.129334 5.564875 6.179479 6.371342 3.876284 3.657844 4.355960 4.325367 2.721751 4.121295 5.632395 5.937137 5.853479 6.223085 3.877766 1.798875 1.808489 0.000000 3.251014 5.148267 2.672676 6.538848 5.542202 4.232860 7.260455 6.651582 2.710802 2.175530 3.037965 3.486911 1.096067 3.430028 4.028006 2.175667 3.912882 3.851934 3.442017 4.793121 3.428708 5.298184 4.100270 5.001558 7.171121 6.682128 4.817354 6.170349 4.588785 4.668475 7.388876 8.307228 6.419821 7.499243 2.791996 3.437117 3.646546 4.515874 0.000000 5.573855 4.024304 4.042145 4.586287 4.930596 2.575640 4.992940 5.168323 2.838802 2.187180 5.261128 4.276115 3.438814 1.094766 6.548285 3.915146 2.165974 7.108729 3.434126 7.808896 7.339570 8.638250 8.212535 8.826402 5.605338 4.205070 4.890905 5.928403 2.299967 2.267460 4.520596 6.041459 4.764956 6.257964 3.516749 3.590300 5.222900 4.604345 4.346226 0.000000 3.261919 4.268601 2.729210 5.354408 4.711438 4.728636 6.593125 6.253760 4.148158 5.182997 2.195640 2.661420 5.335439 6.364101 1.104277 6.586175 7.447814 2.174930 7.550701 2.651973 3.464859 4.063192 4.631756 4.875860 5.193641 5.728025 4.570983 4.453168 4.961360 5.774577 7.306367 7.231170 6.804092 6.795060 4.437217 3.746133 2.319383 2.672920 4.713250 6.632072 0.000000 2.495223 4.852798 3.345889 6.092611 4.756648 5.353266 7.029632 6.301408 4.549367 5.641476 2.110592 3.948810 5.603722 6.975549 1.104598 6.887667 8.047504 2.167999 8.016611 3.214055 2.920072 4.438444 4.227026 4.849989 5.971759 6.700667 4.313293 4.415308 5.897991 6.228240 7.801071 7.660495 6.765326 6.660129 4.397372 4.986274 3.705740 4.152386 4.763875 7.332482 1.781710 0.000000 5.713737 7.225536 4.954755 8.466879 7.749006 6.021077 9.112282 8.637575 4.713285 3.452554 5.519661 5.367511 2.173443 3.916476 6.366066 1.095901 3.435772 5.844328 2.181177 6.455266 5.203972 6.500935 5.256659 5.936924 9.227981 8.391801 7.062050 8.504302 6.120963 6.213063 8.997659 10.204559 8.214766 9.556623 4.910954 4.879332 5.430789 6.427844 2.501575 5.011046 6.977895 7.151794 0.000000 7.279617 6.458184 5.796029 7.053315 7.310922 4.983346 7.419675 7.542949 4.776312 3.451248 6.981826 5.896042 3.912937 2.177053 8.183361 3.436221 1.096125 8.346285 2.177584 8.914003 8.309413 9.413547 8.839557 9.380027 8.055464 6.576282 7.100783 8.316411 4.643186 4.673491 6.828931 8.449406 6.988302 8.605309 5.346564 4.974099 6.579554 6.474212 5.008986 2.484326 8.379469 9.054559 4.345283 0.000000 7.353433 7.746284 6.159291 8.682428 8.464215 6.313337 9.187522 9.008890 5.485166 3.949434 7.101082 6.344995 3.443383 3.446473 8.131639 2.184123 2.180846 7.859366 1.095786 8.373012 7.477620 8.526869 7.646091 8.178726 9.597883 8.360057 7.981396 9.387848 6.151543 6.225732 8.783680 10.274125 8.455491 10.024742 5.888229 5.511908 6.681342 7.228015 4.348451 4.337128 8.539373 9.002990 2.517287 2.512925 0.000000 5.122435 6.399041 4.323554 7.415685 7.033511 6.570313 8.776890 8.558252 5.797622 6.359970 4.038116 3.733003 6.122654 7.477918 2.768771 7.052820 8.260227 2.179280 8.077289 1.097758 3.437988 2.177969 3.917169 3.442067 7.262846 7.558694 6.841666 6.839624 6.546740 7.637218 9.393883 9.435822 9.043614 9.163105 6.238710 4.496116 2.735448 3.997126 5.454803 7.932141 2.396556 3.421445 7.179182 9.189909 8.893548 0.000000 2.738603 6.166534 3.710207 7.632837 6.121153 5.969079 8.417223 7.529396 4.572345 4.950471 2.783585 4.566653 4.213280 6.350581 2.749652 5.164505 7.021106 2.175967 6.523196 3.433780 1.096868 3.921242 2.182096 3.447954 7.887159 8.088707 5.294083 6.248727 6.529239 6.624189 8.911387 9.282975 7.580568 8.057790 4.268149 5.187202 4.214655 5.366675 3.124886 7.083344 3.811409 2.906591 5.057110 8.114998 7.335733 4.341469 0.000000 6.774973 8.578510 6.088096 9.683396 9.215115 8.469969 11.018624 10.735825 7.443828 7.584689 5.846456 5.540209 6.927661 8.655511 4.742136 7.465402 9.094422 3.451059 8.555856 2.178063 3.920403 1.096017 3.438861 2.179582 9.646572 9.739624 8.862386 9.135977 8.396062 9.461898 11.534108 11.762402 11.080800 11.391545 7.856310 5.983229 4.447208 6.084706 6.221267 9.324420 4.744443 5.319146 7.244635 10.025506 9.140877 2.503168 5.017232 0.000000 5.212848 8.410837 5.671758 9.855663 8.543023 8.016350 10.739117 9.939182 6.537537 6.450427 5.064019 6.136397 5.315717 7.704631 4.733048 5.713947 7.987087 3.448847 7.107019 3.915553 2.174884 3.437561 1.096120 2.179981 10.130219 10.161591 7.733621 8.706537 8.386538 8.668444 11.149343 11.645242 9.926421 10.527043 6.406515 6.521797 5.485521 7.064560 4.325000 8.616861 5.597185 5.005229 5.146631 9.051975 7.632914 5.013270 2.509836 4.346503 0.000000 6.818923 9.417620 6.628163 10.727352 9.843216 9.081298 11.866798 11.325948 7.753752 7.630879 6.242944 6.532938 6.592868 8.762088 5.474048 6.873989 8.977889 3.943729 8.118769 3.444136 3.445880 2.180984 2.183514 1.095772 10.873726 10.869991 9.232289 9.909482 9.187617 9.906087 12.301765 12.725234 11.462922 11.977489 7.932927 6.861435 5.584309 7.357829 5.767014 9.631854 5.951824 5.923055 6.324357 9.968712 8.555674 4.347784 4.354238 2.514003 2.514544 0.000000 0.2991316 0.1605353 0.1178921 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= 282 283 283 283 283 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16785 LenP2D= 51908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.08D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 279 279 279 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.759074503380 -998.799689924660 -0.040615421280 -999.023116887567 -0.223426962907 -998.202309525410 0.820807362157 -999.108979530641 -0.906670005231 -999.181172597829 -0.072193067188 -999.184347783363 -0.003175185533 -999.184552270217 -0.000204486855 -999.184629360884 -0.000077090667 -999.184634796174 -0.000005435290 -999.184873932640 -0.000239136466 -999.184875207916 -0.000001275275 -999.184874670849 0.000000537067 -999.184875463486 -0.000000792636 -999.184875495343 -0.000000031858 -999.184875496972 -0.000000001628 -999.184875497197 -0.000000000226 -999.184875497211 -0.000000000014 -999.184875497 18 9.947711204569e+02 -6.406830109375e+03 2.371420711325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.52024761e-01 -3.18406965e-01 9.11428311e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005620600 0.033245344 -0.059607458 -0.014839533 -0.008971918 -0.005954794 0.002354246 0.002768481 0.013291849 0.014922722 0.000547595 0.010040336 0.013783446 -0.001118962 0.000912916 0.009460694 0.001178627 0.006438766 -0.009149238 0.006208550 0.002624845 -0.000781489 0.004036474 -0.009154641 -0.001056240 0.005984092 -0.011533087 0.004768698 0.011497346 -0.002225665 -0.010308683 -0.024101691 0.038943714 0.001632398 -0.001659336 -0.002698247 0.004470627 0.000270281 -0.004038735 -0.002908909 0.001376108 0.005123622 0.006178725 0.017148726 0.007422356 0.003941816 -0.004656628 -0.008653789 -0.007127096 -0.003639159 0.006351486 -0.001399616 0.003765549 0.004671055 -0.005438138 -0.008551246 -0.002209788 0.000817944 -0.000464335 0.002400232 -0.002360278 0.003006923 -0.006067581 0.004158575 -0.005196175 0.009183695 0.000701577 -0.004516030 -0.009155507 0.004107937 -0.009298194 -0.001104146 -0.003199110 0.001966253 -0.000770674 0.001329924 -0.003879353 -0.000593792 0.000279188 0.004750148 0.007449598 -0.002566676 0.001014224 -0.002414954 0.000792846 0.002643762 -0.002623071 -0.002521416 -0.000710898 -0.002899831 -0.001988249 -0.000899209 -0.000515929 0.000023013 0.001566642 0.001555346 -0.001565852 -0.001109448 -0.001020565 0.001274647 0.001371145 -0.000745295 -0.000347533 -0.014328239 0.017953575 -0.000080888 0.000648933 -0.002247082 -0.000678784 0.001531117 -0.000547363 -0.000202569 0.002446211 0.002035396 0.002388864 0.002465228 -0.001502529 -0.002126079 0.002521263 0.003259818 -0.000367262 -0.004372013 -0.000572858 -0.008477731 -0.003349254 -0.000707191 0.001043703 -0.002376892 -0.004103254 -0.003851866 -0.002030977 0.002841568 -0.002771622 -0.004450487 -0.001419150 -0.000974896 0.003667456 0.005224207 -0.001382929 0.002028539 -0.002241537 0.001778944 -0.002619256 0.004017431 0.000409805 -0.002237625 -0.004141512 0.002231742 -0.005117693 -0.000271789 0.059607458 0.008535550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.201066404627 -999.201103777712 -0.000037373085 -999.201103641143 0.000000136568 -999.201103895874 -0.000000254731 -999.201103949089 -0.000000053215 -999.201103959548 -0.000000010459 -999.201103959980 -0.000000000432 -999.201103960015 -0.000000000035 -999.201103959977 0.000000000038 -999.201103960 9 9.939683938026e+02 -6.383071804928e+03 2.359901716782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 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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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|26 H 1S|2S|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 1.13250 0.85921 0.96622 0.87819 1.30582 1.04601 1.02906 0.45479 0.37791 0.26313 1.15949 0.83075 0.83737 0.76998 1.08986 0.93144 0.96373 0.29088 0.08315 0.12910 1.15922 0.83102 0.82114 0.70425 0.95188 1.13563 0.98292 0.07587 0.36239 0.08424 1.17438 0.81414 0.73484 0.62991 0.88339 0.86015 0.87340 0.16798 0.16230 0.13098 1.17435 0.81412 0.73263 0.65054 0.89891 0.85867 0.86934 0.11842 0.14244 0.16494 1.17433 0.81412 0.72758 0.66703 0.87579 0.83270 0.92219 0.15042 0.05950 0.16214 1.17434 0.81427 0.72649 0.60845 0.90021 0.89819 0.84679 0.19706 0.18658 0.09971 1.17433 0.81425 0.72510 0.61648 0.86847 0.90255 0.87693 0.13502 0.19843 0.14634 1.17431 0.81391 0.72478 0.63325 0.79565 0.89022 0.92356 0.01092 0.09008 0.16260 1.17441 0.81388 0.75209 0.43555 0.90817 0.87753 0.79154 -0.22212 -0.09415 0.13954 1.17455 0.81402 0.79035 0.26665 0.88304 0.75113 0.84125 0.02988 0.13721 0.04622 1.17422 0.81434 0.73094 0.73456 0.96794 0.93558 0.79548 0.22485 0.19282 0.10668 1.17438 0.81399 0.75195 0.56540 0.93818 0.89527 0.78081 0.20646 0.03094 0.20339 1.17437 0.81401 0.74884 0.56985 0.91165 0.90985 0.79657 0.12111 0.12030 0.25711 1.17420 0.81409 0.71909 0.73772 0.87666 0.89264 0.93375 0.15510 0.14398 0.23325 1.17441 0.81411 0.75435 0.53093 0.91019 0.90849 0.78608 0.01218 0.11945 0.23175 1.17441 0.81410 0.75340 0.53243 0.92721 0.89222 0.78523 0.15535 0.00986 0.19774 1.17443 0.81402 0.75744 0.38445 0.78472 0.86682 0.91932 0.16452 -0.09219 -0.26831 1.17442 0.81416 0.75499 0.53648 0.90736 0.90957 0.78598 0.02102 0.13589 0.20470 1.17439 0.81406 0.75091 0.55372 0.79402 0.89600 0.92217 0.22396 0.12113 0.19440 1.17438 0.81403 0.75136 0.56816 0.78883 0.89856 0.92812 0.21325 0.08647 0.17176 1.17442 0.81414 0.75559 0.52271 0.78392 0.89258 0.92593 0.21942 0.06773 0.07001 1.17442 0.81414 0.75564 0.52557 0.77873 0.89365 0.93022 0.19415 0.04440 0.10995 1.17442 0.81417 0.75490 0.53431 0.78826 0.90865 0.90600 0.22592 0.15976 -0.01862 0.51703 0.26419 0.51718 0.26718 0.51437 0.21704 0.51674 0.27316 0.51728 0.27518 0.51312 0.28454 0.51653 0.25602 0.51495 0.26581 0.51627 0.25980 0.51443 0.26615 0.50427 0.21127 0.51066 0.24299 0.51321 0.22777 0.50858 0.24225 0.51469 0.23052 0.51980 0.23551 0.51223 0.25751 0.50576 0.23421 0.51612 0.25762 0.51644 0.26057 0.51601 0.25583 0.51658 0.24929 0.51252 0.22176 0.51628 0.25850 0.51611 0.25702 0.51595 0.25571 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312842 -0.085739 -0.108539 -0.431473 -0.424370 -0.385783 -0.452079 -0.457888 -0.219277 0.423564 0.265697 -0.677411 -0.360766 -0.423639 -0.680486 -0.241932 -0.241962 0.494792 -0.244578 -0.444767 -0.394914 -0.226459 -0.220858 -0.247785 0.218777 0.215637 0.268594 0.210101 0.207538 0.202341 0.227450 0.219234 0.223936 0.219418 0.284468 0.246346 0.259021 0.249167 0.254790 0.244689 0.230260 0.260026 0.226265 0.222990 0.228168 0.234134 0.265722 0.225220 0.226862 0.228340 0.00000 -7.12163168e-01 -2.31752209e-01 1.13454073e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8101 -0.5891 2.8837 3.4553 -137.4311 -132.0878 -142.7374 -7.1294 2.4888 6.6647 -0.0124 5.3310 -5.3187 -7.1294 2.4888 6.6647 -59.7666 -41.5424 38.2614 3.9437 -34.9681 26.3514 16.8178 -26.7744 -3.8277 -0.8944 -6145.4926 -5329.6667 -1153.8226 1070.8154 -156.3246 959.9311 -265.4492 -181.1316 -374.8015 -1772.6478 -1185.3133 -1095.4713 -110.8673 -30.5570 283.0651 0 -999.201104 3.755E-9 1.209E-5 -0.0091861,3.9634763,-3.9542902,-5.3005187,1.8503361,4.955052 C01 [X(C21H26N2O1)] -0.7121632 -0.2317522 1.1345407 @ 0.000009097 -0.000008948 0.000023419 -0.000005435 0.000023474 0.000023166 -0.000007681 -0.000037258 0.000062517 0.000021998 0.000011829 0.000006398 -0.000008134 0.000029575 -0.000005020 -0.000018967 -0.000031152 -0.000004644 -0.000007360 -0.000012072 -0.000013756 0.000006680 -0.000004085 0.000012755 -0.000003756 0.000009908 -0.000006048 0.000004275 0.000020548 0.000009931 0.000028608 0.000028500 -0.000044760 -0.000016512 0.000006243 -0.000037024 -0.000010886 -0.000019389 -0.000008318 0.000011975 0.000004889 -0.000012317 -0.000012435 0.000023530 0.000003197 0.000013165 0.000010887 -0.000002500 0.000005469 -0.000009876 -0.000004342 -0.000002469 -0.000013397 -0.000009994 -0.000014961 0.000000237 0.000006597 -0.000001889 -0.000008686 0.000000376 0.000004063 0.000003156 0.000001453 -0.000002733 0.000004241 0.000005257 0.000001938 -0.000006501 0.000005592 -0.000001075 0.000001606 -0.000006876 -0.000007141 -0.000006423 0.000003660 -0.000002842 -0.000005119 -0.000001176 0.000011997 -0.000004497 0.000009941 -0.000000522 -0.000004367 -0.000016064 -0.000007574 -0.000007615 -0.000012331 0.000005431 0.000007544 0.000011043 0.000002240 0.000005134 0.000002837 0.000007943 0.000006582 -0.000004586 0.000002563 -0.000004518 0.000001037 -0.000006768 0.000006635 -0.000001678 -0.000004110 -0.000015600 -0.000004967 0.000004489 -0.000012159 -0.000003809 0.000002824 0.000005770 0.000005251 0.000004514 0.000003760 0.000000398 -0.000000256 -0.000004224 -0.000000192 -0.000006079 0.000002859 0.000009028 0.000003200 -0.000000091 -0.000003288 -0.000000232 -0.000002843 0.000001402 -0.000001283 -0.000001542 0.000000170 -0.000000845 0.000005141 0.000001883 0.000000842 0.000000510 -0.000003801 0.000001815 0.000000920 0.000000508 -0.000000994 -0.000000831 0.000000768 -0.000000434 -0.000001680 -0.000000703 -0.000000550 0.000000438 -0.000000492 -0.000001201 -0.000001042 0.000000102 296.2374999999998 AuxInfo=1/0/N:12,24,19,22,23,16,17,7,8,20,21,13,14,4,5,15,6,18,10,9,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,24.1/rA:50O1NNCCCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5s7;s3s6;s9;s1s3;s3;s10;s10;s11;s13;s14;s15;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s12;s13;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000190901 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:12,24,19,22,23,16,17,7,8,20,21,13,14,4,5,15,6,18,10,9,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,24.1/rA:50O1NNCCCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5s7;s3s6;s9;s1s3;s3;s10;s10;s11;s13;s14;s15;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s12;s13;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-850.inp" -scrdir="/scratch/" chk=000190901-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 000190901 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000355 0.000079 0.086074 0.024489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.974606e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2030.0006211796 292 680 292 87 87 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 50 50 50 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 0 296.2374999999998 AuxInfo=1/0/N:12,24,19,22,23,16,17,7,8,20,21,13,14,4,5,15,6,18,10,9,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,24.1/rA:50O1NNCCCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5s7;s3s6;s9;s1s3;s3;s10;s10;s11;s13;s14;s15;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s12;s13;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.753894 0.000000 2.331367 2.878504 0.000000 5.213081 1.494284 4.259652 0.000000 3.427947 1.496773 3.554751 2.335131 0.000000 3.824361 1.484931 2.513473 2.478754 2.508549 0.000000 5.797038 2.462576 5.287549 1.570482 2.472426 3.194880 0.000000 4.810780 2.450976 4.905912 2.472843 1.566320 3.179949 1.565451 0.000000 2.780367 2.529963 1.487628 3.866809 3.145645 1.552278 4.574045 4.156776 0.000000 3.860486 3.899188 2.490274 5.051782 4.591535 2.586076 5.687145 5.383162 1.537126 0.000000 1.278922 3.437336 1.385583 4.873478 3.604804 3.491967 5.777671 5.103156 2.466184 3.551185 0.000000 3.690067 3.368827 1.471329 4.429837 4.441827 3.050353 5.739906 5.728459 2.526477 3.122422 2.518986 0.000000 3.945213 5.055985 2.943012 6.326581 5.604482 3.893095 6.996556 6.536451 2.540074 1.420959 3.688096 3.584767 0.000000 5.191206 4.430986 3.703013 5.260476 5.259695 2.953801 5.762509 5.722111 2.601864 1.417960 4.881313 4.020920 2.437872 0.000000 2.440488 4.454630 2.506151 5.730527 4.676239 4.749856 6.806947 6.238246 3.873338 4.844696 1.536486 2.929426 4.802665 6.153307 0.000000 5.293437 6.328349 4.297448 7.505013 6.924630 5.048689 8.126702 7.736424 3.851371 2.463932 5.057065 4.713806 1.410120 2.820597 6.062877 0.000000 6.280877 5.844036 4.852772 6.633696 6.651861 4.367699 7.094327 7.064459 3.894864 2.462936 5.986845 5.056229 2.816831 1.415079 7.184106 2.440538 0.000000 3.353898 5.739347 3.266952 7.046260 6.061490 5.754457 8.159205 7.600914 4.631190 5.193503 2.554673 3.456237 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2.837920 3.246642 3.949041 4.154986 4.446838 4.764052 4.817322 5.917563 4.839538 6.923711 6.023913 6.973391 4.951171 4.671931 2.164700 3.704817 3.091486 2.455474 4.890194 5.693850 3.670669 4.719254 0.000000 4.421744 3.778098 2.104760 4.706537 4.983306 3.066035 5.960650 6.086085 2.612480 2.690602 3.373670 1.103690 3.223018 3.301170 3.948096 4.138810 4.201862 4.263194 4.564298 4.553064 4.953095 5.438133 5.773648 5.993267 5.179953 4.430819 4.944366 5.475876 2.605729 3.983542 6.118548 6.878519 6.254021 7.066310 3.647293 0.000000 3.989937 4.353252 2.129450 5.417088 5.308980 4.126915 6.759913 6.686978 3.416200 3.852646 2.737292 1.101055 3.951065 4.830047 2.613998 4.971965 5.698388 2.737085 5.765792 2.844460 3.728619 3.880678 4.565129 4.634139 5.596399 5.385382 5.173351 5.494537 3.962476 5.169046 7.165499 7.581007 7.015766 7.512364 4.160327 1.775308 0.000000 4.145007 2.938146 2.133679 3.739634 4.144800 3.012956 5.189966 5.380624 3.022770 3.874141 3.007099 1.107303 4.566796 4.600039 3.265325 5.712219 5.741770 4.080207 6.227807 4.364819 5.129334 5.564874 6.179479 6.371342 3.876284 3.657845 4.355960 4.325368 2.721752 4.121295 5.632395 5.937137 5.853479 6.223085 3.877766 1.798875 1.808489 0.000000 3.251013 5.148267 2.672676 6.538848 5.542202 4.232860 7.260454 6.651582 2.710802 2.175530 3.037965 3.486911 1.096068 3.430028 4.028006 2.175667 3.912883 3.851935 3.442017 4.793121 3.428709 5.298184 4.100270 5.001558 7.171121 6.682128 4.817355 6.170349 4.588785 4.668475 7.388876 8.307227 6.419821 7.499243 2.791996 3.437117 3.646546 4.515874 0.000000 5.573854 4.024304 4.042145 4.586286 4.930595 2.575639 4.992940 5.168322 2.838802 2.187180 5.261128 4.276115 3.438814 1.094766 6.548284 3.915145 2.165974 7.108729 3.434126 7.808896 7.339570 8.638250 8.212534 8.826402 5.605338 4.205070 4.890906 5.928402 2.299967 2.267460 4.520596 6.041459 4.764955 6.257964 3.516749 3.590300 5.222900 4.604345 4.346226 0.000000 3.261918 4.268601 2.729209 5.354408 4.711438 4.728636 6.593125 6.253760 4.148158 5.182996 2.195639 2.661420 5.335439 6.364101 1.104277 6.586174 7.447814 2.174930 7.550700 2.651972 3.464859 4.063192 4.631755 4.875860 5.193641 5.728025 4.570983 4.453168 4.961360 5.774576 7.306366 7.231170 6.804091 6.795060 4.437216 3.746132 2.319382 2.672919 4.713250 6.632071 0.000000 2.495223 4.852798 3.345889 6.092611 4.756648 5.353266 7.029632 6.301408 4.549366 5.641475 2.110591 3.948809 5.603722 6.975549 1.104597 6.887666 8.047504 2.167999 8.016610 3.214054 2.920071 4.438444 4.227026 4.849989 5.971759 6.700667 4.313292 4.415308 5.897992 6.228239 7.801070 7.660495 6.765326 6.660129 4.397371 4.986273 3.705740 4.152385 4.763874 7.332481 1.781710 0.000000 5.713736 7.225536 4.954755 8.466879 7.749005 6.021077 9.112282 8.637575 4.713285 3.452553 5.519661 5.367511 2.173442 3.916476 6.366066 1.095902 3.435772 5.844328 2.181177 6.455266 5.203972 6.500934 5.256659 5.936924 9.227981 8.391802 7.062051 8.504302 6.120962 6.213063 8.997659 10.204558 8.214765 9.556623 4.910954 4.879331 5.430789 6.427844 2.501575 5.011046 6.977894 7.151794 0.000000 7.279616 6.458183 5.796028 7.053315 7.310921 4.983345 7.419674 7.542948 4.776312 3.451248 6.981826 5.896041 3.912937 2.177052 8.183361 3.436221 1.096125 8.346285 2.177584 8.914003 8.309413 9.413546 8.839557 9.380027 8.055464 6.576282 7.100783 8.316410 4.643186 4.673491 6.828931 8.449406 6.988301 8.605308 5.346564 4.974099 6.579554 6.474212 5.008985 2.484325 8.379468 9.054558 4.345283 0.000000 7.353432 7.746285 6.159291 8.682428 8.464215 6.313338 9.187522 9.008890 5.485166 3.949434 7.101083 6.344995 3.443383 3.446473 8.131639 2.184123 2.180846 7.859366 1.095787 8.373012 7.477621 8.526869 7.646090 8.178726 9.597884 8.360058 7.981397 9.387848 6.151543 6.225732 8.783680 10.274125 8.455491 10.024742 5.888229 5.511909 6.681342 7.228015 4.348452 4.337129 8.539372 9.002989 2.517287 2.512926 0.000000 5.122435 6.399041 4.323554 7.415685 7.033511 6.570313 8.776891 8.558252 5.797622 6.359970 4.038116 3.733003 6.122655 7.477919 2.768772 7.052820 8.260228 2.179280 8.077288 1.097758 3.437989 2.177969 3.917169 3.442067 7.262846 7.558694 6.841666 6.839625 6.546741 7.637217 9.393883 9.435822 9.043614 9.163105 6.238710 4.496116 2.735448 3.997126 5.454803 7.932141 2.396556 3.421445 7.179182 9.189909 8.893548 0.000000 2.738603 6.166534 3.710208 7.632837 6.121154 5.969079 8.417224 7.529397 4.572345 4.950471 2.783585 4.566654 4.213281 6.350582 2.749652 5.164505 7.021107 2.175967 6.523196 3.433780 1.096867 3.921242 2.182096 3.447953 7.887160 8.088707 5.294083 6.248728 6.529240 6.624189 8.911387 9.282975 7.580568 8.057790 4.268149 5.187202 4.214655 5.366675 3.124886 7.083345 3.811409 2.906591 5.057110 8.114998 7.335733 4.341469 0.000000 6.774973 8.578510 6.088095 9.683396 9.215115 8.469969 11.018624 10.735826 7.443828 7.584688 5.846456 5.540209 6.927661 8.655511 4.742137 7.465401 9.094423 3.451059 8.555855 2.178063 3.920404 1.096017 3.438861 2.179582 9.646573 9.739624 8.862386 9.135977 8.396062 9.461897 11.534107 11.762402 11.080800 11.391545 7.856310 5.983228 4.447208 6.084706 6.221268 9.324420 4.744443 5.319146 7.244635 10.025505 9.140877 2.503167 5.017232 0.000000 5.212848 8.410837 5.671758 9.855662 8.543023 8.016349 10.739117 9.939182 6.537536 6.450427 5.064018 6.136398 5.315716 7.704631 4.733048 5.713947 7.987087 3.448846 7.107019 3.915552 2.174884 3.437560 1.096120 2.179981 10.130219 10.161591 7.733621 8.706537 8.386538 8.668444 11.149343 11.645242 9.926421 10.527043 6.406515 6.521797 5.485520 7.064559 4.324999 8.616860 5.597185 5.005229 5.146631 9.051975 7.632914 5.013270 2.509835 4.346503 0.000000 6.818923 9.417619 6.628163 10.727352 9.843216 9.081298 11.866798 11.325948 7.753752 7.630878 6.242944 6.532938 6.592867 8.762088 5.474048 6.873989 8.977889 3.943728 8.118769 3.444136 3.445880 2.180983 2.183514 1.095771 10.873726 10.869991 9.232289 9.909481 9.187617 9.906086 12.301764 12.725233 11.462921 11.977489 7.932927 6.861434 5.584308 7.357828 5.767014 9.631853 5.951823 5.923054 6.324356 9.968711 8.555673 4.347783 4.354237 2.514003 2.514544 0.000000 C21H26N2O 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 0 296.2374999999998 AuxInfo=1/0/N:12,24,19,22,23,16,17,7,8,20,21,13,14,4,5,15,6,18,10,9,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,24.1/rA:50O1NNCCCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5s7;s3s6;s9;s1s3;s3;s10;s10;s11;s13;s14;s15;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s12;s13;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2991317 0.1605353 0.1178921 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= 19306 NPrTT= 97602 LenC2= 16785 LenP2D= 51908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.08D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 277 278 278 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.791951447035 -998.780303964497 0.011647482537 -999.008649636242 -0.228345671745 -998.391170210328 0.617479425914 -999.151610399023 -0.760440188695 -999.196819633354 -0.045209234330 -999.200960113523 -0.004140480170 -999.201069121632 -0.000109008109 -999.201109300720 -0.000040179087 -999.201102228397 0.000007072323 -999.201101326898 0.000000901498 -999.201102829968 -0.000001503070 -999.201103038389 -0.000000208421 -999.201103087101 -0.000000048712 -999.201103088994 -0.000000001893 -999.201103089084 -0.000000000090 -999.201103089164 -0.000000000080 -999.201103089 17 9.939686271391e+02 -6.383072448060e+03 2.359902096652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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= 42778 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591395. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.80D+02 6.34D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.12D+02 2.24D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.73D-01 5.45D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 6.44D-05 7.44D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 85 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.48D-08 1.25D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 3 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.56D-12 6.84D-08. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 7.70D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 691 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.704 -17.354 237.160 6.247 -2.339 186.536 442.282 -36.792 406.431 21.844 1.389 388.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6787S 2017-10-17T22:25:10.000+02:00 -18.72086 -14.02564 -13.98638 -9.98852 -9.93668 -9.92305 -9.92098 -9.91893 -9.91539 -9.91458 -9.90665 -9.90593 -9.90573 -9.90560 -9.90515 -9.90507 -9.90477 -9.90469 -9.90468 -9.90412 -9.90007 -9.90003 -9.89094 -9.88820 -0.93438 -0.85421 -0.83691 -0.77790 -0.77461 -0.71993 -0.70255 -0.68598 -0.67287 -0.67265 -0.64935 -0.64377 -0.64195 -0.62674 -0.58337 -0.54576 -0.54448 -0.53496 -0.52447 -0.51523 -0.50821 -0.48299 -0.46565 -0.46201 -0.43985 -0.43032 -0.42728 -0.42116 -0.41069 -0.40857 -0.40265 -0.39277 -0.39037 -0.38690 -0.37537 -0.37279 -0.37114 -0.36759 -0.36343 -0.35637 -0.34924 -0.34167 -0.33834 -0.32640 -0.32145 -0.31704 -0.31408 -0.30936 -0.30641 -0.29974 -0.29746 -0.29698 -0.29313 -0.29219 -0.28550 -0.27344 -0.22567 -0.22523 -0.22276 -0.21975 -0.19692 -0.18941 -0.16460 -0.03967 -0.03878 -0.03791 -0.03545 -0.01534 0.06303 0.08024 0.08310 0.08793 0.08994 0.09614 0.09825 0.10109 0.10416 0.10776 0.11312 0.11760 0.12047 0.12844 0.12865 0.13332 0.13619 0.13898 0.14019 0.14346 0.14890 0.15173 0.15707 0.16244 0.16942 0.17344 0.17398 0.18171 0.18507 0.18795 0.19573 0.19698 0.20128 0.20412 0.21247 0.21618 0.22070 0.22901 0.23119 0.23888 0.24690 0.24980 0.25082 0.26073 0.26640 0.27148 0.27521 0.28048 0.28169 0.28465 0.28873 0.28983 0.29489 0.30105 0.30585 0.31305 0.32326 0.32608 0.33225 0.33691 0.34093 0.34409 0.34821 0.35282 0.36204 0.36331 0.36614 0.37186 0.37290 0.37614 0.38084 0.38968 0.39327 0.39617 0.40489 0.40741 0.40906 0.41120 0.41684 0.41983 0.42113 0.42782 0.43208 0.44015 0.44544 0.44622 0.45579 0.45677 0.46336 0.46910 0.47314 0.48187 0.48876 0.49693 0.50647 0.50979 0.51812 0.52923 0.53170 0.54199 0.54784 0.57077 0.57335 0.59866 0.60040 0.61701 0.62362 0.62853 0.63061 0.63982 0.64504 0.65429 0.67235 0.67417 0.68860 0.70801 0.72724 0.73346 0.75673 0.76904 0.79891 0.81793 0.84369 0.86592 0.87344 0.88694 0.90490 0.91219 0.91509 0.92547 0.93621 0.94623 0.94807 0.96427 0.97447 0.97860 0.99275 0.99819 1.00570 1.02009 1.02383 1.03118 1.04350 1.04625 1.06740 1.07795 1.09651 1.09925 1.10129 1.11207 1.12525 1.14357 1.15608 1.16013 1.17052 1.18746 1.19054 1.19876 1.21395 1.22799 1.24366 1.25833 1.28388 1.29986 1.31544 1.33978 1.37617 1.38913 1.40993 1.47931 1.49268 1.50765 1.52163 1.57334 1.60698 1.77772 22.30462 22.34481 22.48921 22.50297 22.54378 22.54943 22.55655 22.56354 22.57738 22.60154 22.61034 22.63443 22.64264 22.64719 22.67642 22.68190 22.68878 22.69610 22.73317 22.77705 22.78949 31.54068 31.56392 41.59775 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312817 -0.085952 -0.108509 -0.431359 -0.424050 -0.385816 -0.451954 -0.458079 -0.219089 0.423668 0.265575 -0.677520 -0.360893 -0.423688 -0.680554 -0.241884 -0.242034 0.494851 -0.244577 -0.444695 -0.395032 -0.226504 -0.220781 -0.247815 0.218722 0.215636 0.268527 0.210021 0.207558 0.202332 0.227423 0.219221 0.223976 0.219430 0.284398 0.246382 0.259059 0.249176 0.254870 0.244713 0.230263 0.260047 0.226255 0.223026 0.228167 0.234080 0.265762 0.225257 0.226830 0.228374 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.312817 -0.085952 -0.108509 0.003000 0.054498 0.024073 -0.005310 -0.014672 0.065309 0.423668 0.265575 0.077097 -0.106022 -0.178975 -0.190244 -0.015629 -0.019007 0.494851 -0.016410 -0.210615 -0.129269 -0.001247 0.006049 -0.019441 0.00000 4.06679006e-01 3.35731395e-01 1.25281951e+00 2.73703764e+02 -1.73541222e+01 2.37160235e+02 6.24727913e+00 -2.33897351e+00 1.86535608e+02 -12.8385 -10.2931 -6.8595 -0.0004 -0.0003 0.0007 13.4855 17.4374 21.0486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8963 16.6791 21.0040 27.8507 40.7327 50.8105 62.8378 66.7176 82.8415 108.1327 123.4839 141.8982 164.2712 199.3880 201.4563 225.5080 242.6896 285.6959 298.2046 308.2390 372.6861 373.3489 401.4263 405.6936 410.6049 455.1913 460.7147 499.4776 522.4553 558.7280 593.1693 612.0916 616.3099 620.3036 626.9095 649.4927 697.4040 702.3453 708.5522 718.1694 749.6378 755.5661 777.3179 821.1132 825.6892 836.6355 853.5835 857.7892 859.7230 876.8284 905.9216 912.9015 916.8604 926.2292 934.7214 957.5037 977.2599 981.8141 989.6704 989.8354 994.6896 998.9592 1010.3302 1019.4458 1026.8960 1029.5753 1042.3485 1062.1490 1070.3128 1078.8911 1085.0878 1101.7700 1110.2970 1126.7882 1167.5518 1171.4099 1172.6355 1173.0723 1189.1496 1195.0411 1196.0102 1200.2309 1202.7150 1213.4698 1217.2602 1246.3920 1271.2379 1279.5512 1280.7354 1296.3354 1300.3854 1316.5822 1321.1733 1324.3872 1332.1647 1335.7213 1365.4460 1380.3821 1381.9684 1395.2026 1434.6491 1436.1970 1440.8961 1459.6174 1464.1709 1470.3744 1474.8904 1479.4148 1480.7237 1485.4627 1489.4850 1492.4582 1493.7437 1566.3609 1590.5098 1592.7433 1612.0510 1613.9423 2866.5803 2971.5232 2986.3503 2990.8710 2996.0081 3002.2064 3011.9135 3015.1013 3017.9283 3052.6478 3064.6014 3067.7041 3069.0482 3082.8438 3096.8681 3103.9914 3110.9705 3120.3540 3122.0277 3129.7387 3132.5671 3142.5276 3143.1129 3150.9728 3161.4803 3164.2860 4.1132 4.1507 4.3321 3.6303 4.0967 4.5021 3.2328 2.3855 3.3959 3.9671 3.7765 4.0609 1.2394 3.1544 2.8308 4.7362 3.9991 3.1809 2.8987 4.7134 2.6072 2.8803 2.7810 2.8488 2.1476 3.0523 3.2384 3.8392 4.4940 3.6652 4.1756 4.7839 6.3638 3.7822 3.0532 2.6880 4.6799 2.6434 1.9006 1.6535 1.9228 1.9390 2.2249 3.8654 1.6533 2.6501 1.2507 3.1279 1.2573 3.5004 2.4585 1.9597 1.4582 1.7881 1.7952 1.8255 1.3937 1.3776 6.0121 5.9195 1.3374 1.3308 2.2897 2.8388 2.2386 2.2120 2.5318 2.1074 2.1106 1.6036 1.8641 1.6701 1.3476 2.2412 1.3634 1.1934 1.0570 1.1645 1.1288 1.2326 1.2827 2.1349 2.5107 2.2375 1.2482 1.4153 1.4001 1.3472 1.4325 1.4244 1.2234 1.3369 1.3712 1.5721 1.3198 1.3875 1.3507 7.2355 6.5661 2.0152 1.3830 2.1995 2.1008 1.1212 1.0837 1.0901 1.1282 1.1030 1.9187 1.9306 1.0923 1.1623 1.0973 7.3874 5.9815 5.9809 6.0281 5.9408 1.0694 1.0391 1.0640 1.0810 1.0703 1.0595 1.0595 1.0875 1.0640 1.1010 1.0964 1.1017 1.1025 1.1033 1.1006 1.0991 1.0875 1.0865 1.0843 1.0876 1.0912 1.0923 1.0960 1.0956 1.1014 1.1013 0.0003 0.0007 0.0011 0.0017 0.0040 0.0068 0.0075 0.0063 0.0137 0.0273 0.0339 0.0482 0.0197 0.0739 0.0677 0.1419 0.1388 0.1530 0.1519 0.2639 0.2134 0.2365 0.2640 0.2763 0.2133 0.3726 0.4050 0.5643 0.7227 0.6741 0.8656 1.0560 1.4242 0.8574 0.7070 0.6681 1.3411 0.7683 0.5622 0.5025 0.6366 0.6522 0.7920 1.5355 0.6641 1.0929 0.5369 1.3560 0.5475 1.5856 1.1888 0.9623 0.7222 0.9038 0.9241 0.9861 0.7842 0.7824 3.4694 3.4171 0.7796 0.7825 1.3771 1.7382 1.3908 1.3815 1.6207 1.4007 1.4245 1.0998 1.2932 1.1944 0.9788 1.6766 1.0951 0.9649 0.8564 0.9441 0.9405 1.0372 1.0810 1.8120 2.1398 1.9412 1.0897 1.2954 1.3331 1.2995 1.3844 1.4104 1.2189 1.3654 1.4101 1.6246 1.3799 1.4586 1.4837 8.1230 7.3885 2.3112 1.6772 2.6730 2.5698 1.4074 1.3688 1.3886 1.4459 1.4224 2.4786 2.5099 1.4278 1.5254 1.4426 10.6789 8.9152 8.9394 9.2298 9.1174 5.1777 5.4060 5.5909 5.6972 5.6603 5.6262 5.6626 5.8249 5.7095 6.0451 6.0669 6.1084 6.1183 6.1779 6.2189 6.2393 6.2012 6.2326 6.2271 6.2767 6.3089 6.3554 6.3792 6.4088 6.4861 6.4969 0.3120 0.1788 0.1224 0.2934 0.3750 0.7481 2.2073 1.0124 1.7940 7.7370 1.4715 0.4655 0.2022 0.8866 0.0631 7.9162 1.4987 3.2113 0.5402 1.3344 2.4238 3.6420 0.1239 0.1054 5.1402 1.1665 1.9708 27.0809 12.5954 13.1821 25.8246 2.4933 0.7475 1.6900 5.6842 10.4345 6.4373 17.7067 49.0984 65.8492 15.2018 41.1384 24.3344 3.6064 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