Gaussian 09 GINC-KIMIK2035 CBGUSER 000003189 EM64L-G09RevD.01 12-Apr-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 312.19229999999976 0 1 AuxInfo=1/0/N:24,21,22,16,17,23,18,19,11,20,13,10,8,9,14,12,15,7,6,4,2,5,3,1/E:(2,3)(4,5)/CRV:15.3,16.3,17.3,20.1,21.1,22.1/rA:54OO1OO1O1NNCCCCC3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s6;s10;s2s6s8;s11;s4s7s10;s3s5s9;s13;s13;;s7s18;s18;s20;s20;s3;s23;s8;s9;s10;s11;s11;s13;s6;s18;s18;s19;s19;s16;s16;s16;s17;s17;s17;s20;s7;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1075.inp" -scrdir="/scratch/" chk=000003189.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 000003189 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 16 16 16 17 17 17 18 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 9 12 15 23 14 15 10 12 31 14 19 43 9 12 25 15 26 11 14 27 13 28 29 16 17 30 36 37 38 39 40 41 19 20 32 33 34 35 21 22 42 44 45 46 47 48 49 24 50 51 52 53 54 1.4334 1.4334 1.2254 1.3611 1.4311 1.2294 1.2228 1.4399 1.3848 1.0163 1.388 1.4452 1.0157 1.5011 1.4927 1.0833 1.4672 1.0831 1.534 1.5255 1.0956 1.5423 1.0989 1.0983 1.5313 1.5292 1.0968 1.0939 1.0958 1.0953 1.095 1.095 1.0953 1.5268 1.5418 1.0979 1.0974 1.096 1.0937 1.5294 1.5312 1.0971 1.0951 1.095 1.0952 1.0957 1.094 1.0953 1.5139 1.0957 1.0957 1.095 1.0951 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 10 10 12 14 14 19 1 1 9 9 12 1 1 8 8 15 6 6 6 11 11 14 10 10 10 13 13 28 2 2 6 11 11 11 16 16 17 4 4 7 3 3 5 13 13 13 36 36 37 13 13 13 39 39 40 19 19 19 20 20 32 7 7 7 18 18 34 18 18 18 21 21 22 20 20 20 44 44 45 20 20 20 47 47 48 3 3 3 24 24 50 23 23 23 52 52 53 3 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 12 31 31 19 43 43 12 25 12 25 25 15 26 15 26 26 11 14 27 14 27 27 13 28 29 28 29 29 6 8 8 16 17 30 17 30 30 7 10 10 5 9 9 36 37 38 37 38 38 39 40 41 40 41 41 20 32 33 32 33 33 18 34 35 34 35 35 21 22 42 22 42 42 44 45 46 45 46 46 47 48 49 48 49 49 24 50 51 50 51 51 52 53 54 53 54 54 115.3981 123.3391 118.0022 118.5824 123.2574 119.385 117.3542 113.1708 116.8951 120.0007 119.3266 115.8603 113.1459 116.7213 119.9807 119.0978 116.1317 112.2379 107.1174 108.0991 110.2321 110.61 108.3985 114.805 109.0315 109.128 108.2919 109.4982 105.691 126.2441 119.5384 114.2175 109.6908 112.3991 109.2654 109.6829 108.3312 107.365 124.9471 122.9832 112.0261 126.9565 111.4603 121.5832 111.7161 110.5883 111.4447 106.692 108.427 107.7709 110.5938 110.9629 111.209 107.8219 108.001 108.1223 115.0215 108.6998 108.6093 108.298 109.5082 106.3556 112.492 108.5858 107.6964 109.0506 111.7638 107.063 112.4582 109.7128 109.1843 109.6921 107.3476 108.3361 110.9633 110.5871 111.2013 107.8307 108.1289 108.0003 110.583 111.7144 111.431 106.7243 107.7673 108.421 109.0086 109.465 109.4687 109.7461 109.7517 109.3865 110.6056 110.6042 110.9568 106.8671 108.8524 108.8407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 15 15 15 12 12 12 31 31 31 10 10 31 31 19 19 43 43 14 14 14 43 43 43 12 12 25 25 1 1 9 9 25 25 1 1 8 8 26 26 6 6 6 14 14 14 27 27 27 6 6 11 11 27 27 10 10 10 28 28 28 29 29 29 11 11 11 17 17 17 30 30 30 11 11 11 16 16 16 30 30 30 20 20 20 32 32 32 33 33 33 19 19 19 32 32 32 33 33 33 18 18 18 22 22 22 42 42 42 18 18 18 21 21 21 42 42 42 3 3 3 50 50 50 51 51 51 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 15 15 23 23 23 10 10 10 10 10 10 12 12 12 12 14 14 14 14 19 19 19 19 19 19 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 5 9 24 50 51 11 14 27 11 14 27 2 8 2 8 4 10 4 10 18 34 35 18 34 35 15 26 15 26 2 6 2 6 2 6 3 5 3 5 3 5 13 28 29 13 28 29 13 28 29 4 7 4 7 4 7 16 17 30 16 17 30 16 17 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 7 34 35 7 34 35 7 34 35 21 22 42 21 22 42 21 22 42 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 52 53 54 52 53 54 52 53 54 -0.0007 179.9816 -179.9998 -59.9498 59.9411 152.4152 -86.4636 30.1583 -30.8108 90.3104 -153.0678 0.0096 179.9112 -176.7468 3.1548 -0.0004 -177.653 -179.3051 3.0424 -89.9975 30.7958 146.4053 89.3203 -149.8863 -34.2769 159.4619 4.9085 5.033 -149.5205 50.1231 -129.7857 115.8823 -64.0265 -88.8381 91.2531 -129.8464 50.137 -64.0996 115.8838 91.1802 -88.8364 -58.7087 62.971 177.9598 -178.0221 -56.3423 58.6464 62.1109 -176.2093 -61.2206 -34.7208 142.9854 87.66 -94.6339 -151.1448 26.5613 -59.9968 177.6985 58.6193 177.9217 55.617 -63.4621 63.1366 -59.1681 -178.2472 66.8999 -174.4231 -54.5661 -169.1927 -50.5157 69.3413 -52.2922 66.3848 -173.7582 -58.8309 -178.4403 61.1642 178.8599 59.2505 -61.145 61.3542 -58.2552 -178.6507 -58.8156 -179.3417 62.4867 62.7701 -57.756 -175.9275 178.0895 57.5634 -60.6082 177.6267 -60.0005 58.5862 55.8233 178.196 -63.2173 -59.7593 62.6135 -178.7998 -178.421 -58.8047 61.1801 59.1945 178.8109 -61.2044 -58.3121 61.3042 -178.7111 -174.949 66.3381 -55.1092 -50.9463 -169.6592 68.8935 65.9413 -52.7716 -174.219 -59.1124 59.0858 179.9788 -178.9887 -60.7905 60.1025 60.7718 178.97 -60.137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 324 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= 20910 NPrTT= 104790 LenC2= 16661 LenP2D= 49644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.68D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00256 0.00296 0.00323 0.00337 0.00363 0.00381 0.00400 0.00434 0.00460 0.00562 0.00586 0.00763 0.00941 0.01223 0.01340 0.01445 0.02022 0.02158 0.02393 0.02726 0.02980 0.03120 0.03317 0.03399 0.03457 0.03541 0.03575 0.03666 0.04050 0.04348 0.04701 0.04733 0.04810 0.04944 0.04998 0.05022 0.05089 0.05391 0.05440 0.05453 0.05468 0.05475 0.05510 0.05539 0.05561 0.05570 0.05581 0.05618 0.05667 0.05831 0.06098 0.06895 0.08674 0.08794 0.09736 0.10957 0.11166 0.12488 0.12601 0.13043 0.13570 0.13882 0.14902 0.15315 0.15816 0.15942 0.15968 0.15998 0.16000 0.16002 0.16004 0.16006 0.16010 0.16022 0.16033 0.16041 0.16053 0.16062 0.16182 0.16229 0.16710 0.16936 0.17162 0.17325 0.17639 0.18007 0.18717 0.20957 0.21748 0.21998 0.22107 0.22300 0.22878 0.23918 0.23995 0.24926 0.25280 0.25404 0.26007 0.26343 0.27799 0.28566 0.28671 0.29126 0.29382 0.29554 0.29618 0.29751 0.30158 0.30786 0.31412 0.31647 0.32078 0.33133 0.33849 0.33881 0.33927 0.33978 0.34007 0.34085 0.34116 0.34140 0.34162 0.34164 0.34183 0.34203 0.34213 0.34221 0.34231 0.34234 0.34240 0.34241 0.34251 0.34270 0.34288 0.34315 0.34399 0.34460 0.34674 0.34734 0.35609 0.35709 0.36302 0.36984 0.39143 0.40266 0.41591 0.45070 0.45166 0.47701 0.48595 0.51393 0.86078 0.91229 0.94328 RFO step: Lambda=-7.37300393D-08. 1 2 3 0.00200958 0.00000133 0.00000000 0.00000054 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 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 2.84480 2.85864 2.40457 2.62784 2.83508 2.40246 2.36315 2.77438 2.59315 1.94672 2.60329 2.78887 1.93015 2.85001 2.86319 2.07206 2.84407 2.06943 2.94801 2.91911 2.09057 2.93095 2.09437 2.09845 2.92404 2.92440 2.09653 2.08633 2.08929 2.09447 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-0.00011 -0.00007 -0.00007 -0.00010 0.00011 0.00012 0.00014 0.00013 0.00013 0.00016 0.00010 0.00011 0.00013 -0.00016 -0.00017 -0.00017 -0.00017 -0.00018 -0.00018 -0.00018 -0.00020 -0.00019 -0.00055 -0.00057 -0.00052 -0.00052 -0.00055 -0.00049 -0.00055 -0.00057 -0.00052 -0.00020 -0.00020 -0.00019 -0.00020 -0.00020 -0.00019 -0.00026 -0.00027 -0.00025 0.00018 0.00014 0.00017 0.00012 0.00008 0.00011 0.00017 0.00013 0.00016 0.00007 0.00012 0.00010 0.00003 0.00007 0.00005 0.00005 0.00010 0.00008 2.84478 2.85857 2.40454 2.62781 2.83500 2.40244 2.36317 2.77438 2.59317 1.94672 2.60336 2.78885 1.93016 2.85016 2.86343 2.07202 2.84397 2.06943 2.94800 2.91907 2.09060 2.93090 2.09437 2.09847 2.92403 2.92440 2.09656 2.08632 2.08930 2.09446 2.09066 2.08920 2.09300 2.92340 2.93322 2.09359 2.09781 2.08557 2.08983 2.92443 2.92564 2.10208 2.08962 2.08991 2.09251 2.08942 2.09000 2.09250 2.87983 2.08810 2.08767 2.08470 2.08486 2.08843 2.02331 2.14146 2.03904 2.08381 2.14216 2.06836 2.07255 2.05269 2.00092 2.09455 2.04727 2.01661 2.01130 1.99825 2.07134 2.08942 2.02876 1.96279 1.87149 1.87269 1.90247 1.91296 1.94155 2.00801 1.87990 1.89223 1.91538 1.89873 1.86429 2.18230 2.09868 2.00218 1.95807 1.91070 1.88429 1.93757 1.88320 1.88774 2.15676 2.11201 2.01400 2.17570 1.91208 2.19535 1.94488 1.92799 1.93458 1.86973 1.90633 1.87798 1.94693 1.93537 1.93487 1.88434 1.88148 1.87826 2.01803 1.88862 1.88280 1.90734 1.89897 1.86191 1.97692 1.85554 1.89636 1.91266 1.93489 1.88370 1.92015 1.96091 1.88755 1.92744 1.87503 1.89005 1.94167 1.94299 1.93046 1.88558 1.87986 1.88079 1.93443 1.96408 1.92947 1.87501 1.87969 1.87784 1.86412 1.88522 1.88319 1.96893 1.96895 1.88981 1.93727 1.93768 1.91347 1.89339 1.89045 1.89032 -0.00339 3.12732 -3.13405 -1.01158 1.02778 1.80339 -2.38875 -0.30142 -1.54726 0.54378 2.63112 -0.05511 3.09435 -2.98251 0.16695 -0.04902 3.06201 3.10923 -0.06292 -1.78714 0.31432 2.33773 1.33776 -2.84397 -0.82055 2.60481 -0.06873 0.00177 -2.67177 3.08371 -0.06534 -1.98032 1.15381 0.63173 -2.51732 2.35779 -0.79484 -2.74055 0.39001 -0.05103 3.07953 -1.13090 1.01115 3.02248 3.07932 -1.06182 0.94951 0.95057 3.09261 -1.17924 -0.56276 2.60854 1.56644 -1.54545 -2.60540 0.56590 -1.13158 2.99242 0.94120 3.02868 0.86949 -1.18173 0.99472 -1.16447 3.06750 1.13708 -3.06986 -0.98992 -3.00202 -0.92577 1.15417 -0.93634 1.13991 -3.06334 -1.00657 -3.10751 1.09040 3.10542 1.00448 -1.08079 1.04249 -1.05845 3.13946 -1.07104 -3.13974 1.06600 1.07418 -0.99452 -3.07196 3.08237 1.01368 -1.06377 3.05239 -1.07577 1.00931 0.91709 3.07212 -1.12599 -1.10969 1.04535 3.13042 -3.10621 -1.00206 1.08848 1.00252 3.10667 -1.08598 -1.05534 1.04881 3.13934 -3.12698 1.05616 -1.04404 -0.97603 -3.07608 1.10692 1.07259 -1.02746 -3.12765 -1.05405 1.05342 3.14133 -3.12267 -1.01521 1.07270 1.01209 3.11956 -1.07572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000011 0.008268 0.002010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.293980e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 16 16 16 17 17 17 18 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 9 12 15 23 14 15 10 12 31 14 19 43 9 12 25 15 26 11 14 27 13 28 29 16 17 30 36 37 38 39 40 41 19 20 32 33 34 35 21 22 42 44 45 46 47 48 49 24 50 51 52 53 54 1.5054 1.5127 1.2724 1.3906 1.5003 1.2713 1.2505 1.4681 1.3722 1.0302 1.3776 1.4758 1.0214 1.5082 1.5151 1.0965 1.505 1.0951 1.56 1.5447 1.1063 1.551 1.1083 1.1105 1.5473 1.5475 1.1094 1.104 1.1056 1.1083 1.1063 1.1056 1.1076 1.547 1.5522 1.1079 1.1101 1.1036 1.1059 1.5475 1.5482 1.1124 1.1058 1.1059 1.1073 1.1057 1.106 1.1073 1.5239 1.105 1.1047 1.1032 1.1033 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 10 10 12 14 14 19 1 1 9 9 12 1 1 8 8 15 6 6 6 11 11 14 10 10 10 13 13 28 2 2 6 11 11 11 16 16 17 4 4 7 3 3 5 13 13 13 36 36 37 13 13 13 39 39 40 19 19 19 20 20 32 7 7 7 18 18 34 18 18 18 21 21 22 20 20 20 44 44 45 20 20 20 47 47 48 3 3 3 24 24 50 23 23 23 52 52 53 3 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 12 31 31 19 43 43 12 25 12 25 25 15 26 15 26 26 11 14 27 14 27 27 13 28 29 28 29 29 6 8 8 16 17 30 17 30 30 7 10 10 5 9 9 36 37 38 37 38 38 39 40 41 40 41 41 20 32 33 32 33 33 18 34 35 34 35 35 21 22 42 22 42 42 44 45 46 45 46 46 47 48 49 48 49 49 24 50 51 50 51 51 52 53 54 53 54 54 115.9279 122.697 116.8278 119.3938 122.7393 118.5075 118.7466 117.6258 114.6385 120.0163 117.2871 115.5402 115.2306 114.494 118.6808 119.7153 116.2404 112.4569 107.2365 107.2895 109.0015 109.606 111.2452 115.0486 107.7125 108.4227 109.742 108.7885 106.8115 125.0418 120.246 114.7107 112.1869 109.4784 107.9611 111.016 107.8983 108.1588 123.573 121.0104 115.3931 124.6579 109.5504 125.7884 111.4347 110.4682 110.8451 107.1256 109.2215 107.599 111.5474 110.8878 110.8597 107.967 107.8012 107.6177 115.6217 108.2124 107.8784 109.2832 108.8025 106.6782 113.2702 106.3125 108.6536 109.5891 110.8605 107.9274 110.0206 112.3501 108.1503 110.4341 107.4297 108.2895 111.2498 111.3244 110.6065 108.0361 107.7086 107.7617 110.8349 112.531 110.5536 107.4298 107.6973 107.5937 106.8063 108.0144 107.8994 112.8092 112.8132 108.2805 110.996 111.0196 109.6366 108.4824 108.3152 108.3073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 15 15 15 12 12 12 31 31 31 10 10 31 31 19 19 43 43 14 14 14 43 43 43 12 12 25 25 1 1 9 9 25 25 1 1 8 8 26 26 6 6 6 14 14 14 27 27 27 6 6 11 11 27 27 10 10 10 28 28 28 29 29 29 11 11 11 17 17 17 30 30 30 11 11 11 16 16 16 30 30 30 20 20 20 32 32 32 33 33 33 19 19 19 32 32 32 33 33 33 18 18 18 22 22 22 42 42 42 18 18 18 21 21 21 42 42 42 3 3 3 50 50 50 51 51 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 15 15 23 23 23 10 10 10 10 10 10 12 12 12 12 14 14 14 14 19 19 19 19 19 19 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 5 9 24 50 51 11 14 27 11 14 27 2 8 2 8 4 10 4 10 18 34 35 18 34 35 15 26 15 26 2 6 2 6 2 6 3 5 3 5 3 5 13 28 29 13 28 29 13 28 29 4 7 4 7 4 7 16 17 30 16 17 30 16 17 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 7 34 35 7 34 35 7 34 35 21 22 42 21 22 42 21 22 42 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 52 53 54 52 53 54 52 53 -0.1709 179.1967 -179.6443 -58.0395 58.8099 103.353 -136.8378 -17.2391 -88.627 31.1822 150.781 -3.1493 177.3118 -170.8748 9.5864 -2.8135 175.4371 178.1354 -3.614 -102.4413 17.9649 133.8966 76.6077 -162.9861 -47.0544 149.2383 -3.9514 0.1125 -153.0772 176.7285 -3.7085 -113.4063 66.1566 36.233 -144.204 135.0676 -45.5737 -157.0468 22.312 -2.9425 176.4163 -64.7925 57.9365 173.176 176.4278 -60.8432 54.3963 54.4567 177.1857 -67.5748 -32.271 149.4296 89.7234 -88.576 -149.3028 32.3978 -64.8355 171.4493 53.9226 173.5288 49.8136 -67.7131 56.9984 -66.7168 175.7564 65.1507 -175.889 -56.7157 -171.9981 -53.0378 66.1355 -53.6444 65.3159 -175.5108 -57.6787 -178.0541 62.4674 177.9202 57.5448 -61.9337 59.7241 -60.6514 179.8702 -61.357 -179.884 61.0869 61.5558 -56.9713 -176.0004 176.6176 58.0906 -60.9386 174.9202 -61.6042 57.8588 52.5752 176.0508 -64.4863 -63.5488 59.9268 179.3897 -177.9614 -57.4024 62.376 57.4516 178.0106 -62.2111 -60.4517 60.1073 179.8857 -179.1732 60.5052 -59.8286 -55.9291 -176.2506 63.4155 61.4451 -58.8765 -179.2103 -60.3965 60.3497 179.9791 -178.9176 -58.1714 61.458 57.9858 178.732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.19229999999976 AuxInfo=1/0/N:24,21,22,16,17,23,18,19,11,20,13,10,8,9,14,12,15,7,6,4,2,5,3,1/E:(2,3)(4,5)/CRV:15.3,16.3,17.3,20.1,21.1,22.1/rA:54OO1OO1O1NNCCCCC3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s6;s10;s2s6s8;s11;s4s7s10;s3s5s9;s13;s13;;s7s18;s18;s20;s20;s3;s23;s8;s9;s10;s11;s11;s13;s6;s18;s18;s19;s19;s16;s16;s16;s17;s17;s17;s20;s7;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3344913 0.0939743 0.0842799 -14.03217 -14.02448 -10.03539 -10.00425 -9.99745 -9.97068 -9.96780 -9.96149 -9.95126 -9.92714 -9.91269 -9.91197 -9.90259 -9.90016 -9.88910 -9.88892 -9.88639 -9.88293 -9.88071 -1.04892 -1.02547 -0.97470 -0.96678 -0.96283 -0.86568 -0.85400 -0.75543 -0.74095 -0.73103 -0.70791 -0.67058 -0.66257 -0.64228 -0.62688 -0.62090 -0.60643 -0.58504 -0.57532 -0.54799 -0.53862 -0.52872 -0.52165 -0.50721 -0.50358 -0.48409 -0.47618 -0.45708 -0.45018 -0.43550 -0.42739 -0.42085 -0.41755 -0.41535 -0.40367 -0.39822 -0.39753 -0.38966 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-0.01338 -0.01264 0.00272 0.01258 -0.00725 -0.00177 0.00374 0.03621 0.00999 0.01390 -0.00243 0.00020 -0.02523 0.00743 0.06522 -0.00154 0.00316 0.05765 0.03703 0.06754 -0.01736 0.02907 -0.01397 -0.03058 -0.04841 -0.06690 0.00534 0.01104 0.01522 0.00650 0.04703 0.06775 0.12966 -0.13994 -0.00389 -0.01239 0.02960 0.00187 -0.00230 -0.06087 0.05278 -0.17311 0.04082 -0.01258 0.08524 0.01860 0.04120 -0.03042 -0.00977 0.15291 0.09735 -0.25547 0.04773 0.04369 0.20193 -0.06942 0.02720 -0.04952 -0.00943 -0.00697 0.16828 -0.07633 -0.12776 0.05721 -0.14677 -0.08770 -0.11790 -0.79070 0.73122 0.59995 0.00476 -0.07621 -0.01337 -0.12052 -0.10062 0.06035 0.01668 -0.00422 0.06832 0.00704 0.00163 0.02485 -0.05057 -0.59166 0.15350 -0.01349 0.03797 0.02067 0.03016 -0.01705 0.00343 -0.00135 -0.00172 -0.00487 -0.05553 0.01814 -0.02094 -0.07662 -0.01298 0.00109 0.00139 0.01475 -0.00518 -0.00868 0.00040 0.00244 0.00133 0.01034 0.00213 -0.00184 -0.00036 0.00028 0.00031 0.00023 0.00015 0.00023 0.00024 -0.00027 -0.00302 -0.00122 0.00012 -0.00025 -0.00002 -0.00039 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00060 0.00002 -0.00001 0.00038 0.00004 0.00044 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00344 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00315 -0.00125 -0.00077 0.00132 0.00577 0.00037 -0.00003 -0.00005 -0.00001 0.00304 -0.00034 -0.00106 0.00784 -0.00185 -0.00009 0.00002 -0.00041 0.02661 -0.00519 0.00370 0.00022 0.01902 0.00630 -0.00040 0.00019 -0.00286 0.00052 0.00071 -0.00244 -0.00078 -0.00189 -0.01377 0.00632 -0.00930 -0.00130 -0.02963 -0.00205 -0.00232 -0.00551 -0.05277 0.05663 -0.16268 -0.09234 -0.04840 -0.02187 0.00102 0.01216 0.00323 0.00366 -0.00476 -0.00198 0.00612 -0.00066 -0.00015 0.03296 -0.00235 0.00250 -0.00139 0.00205 -0.02469 0.01600 0.00025 -0.00072 -0.03243 -0.01886 0.03692 0.00198 -0.00378 -0.00054 -0.00622 -0.00358 0.00787 -0.09548 -0.04052 0.12250 0.28730 -0.10433 -0.42020 0.01461 -0.06552 -0.21774 0.08511 -0.02348 0.30412 0.08386 0.04813 0.03017 -0.00278 0.02810 0.08810 -0.05578 -0.03136 0.04888 -0.01911 -0.58084 0.98257 1.48403 0.29880 -0.92281 -0.11586 -0.32933 -0.47213 0.08305 0.56617 -0.13247 0.02141 -0.00747 -0.04316 -0.12377 -0.09217 0.10371 -0.00850 -0.28062 -0.35410 -0.03549 0.11402 -0.10798 -0.09435 -0.07363 0.03530 0.08495 -0.01415 0.08425 0.07965 -0.01924 0.33045 -0.09231 -0.05174 0.10581 0.16330 0.00036 -0.24306 0.34524 0.03812 -0.38172 -0.30646 0.00977 -0.07029 -0.23024 -0.16888 -0.01236 0.08293 0.00154 -0.02181 -0.00705 -0.09015 -0.02126 -0.07477 0.34676 0.13053 -0.00182 -0.00808 -0.07193 0.04265 0.00312 -0.02678 0.08691 -0.11362 0.02027 0.00553 0.34931 0.01870 0.15316 -0.03001 0.02193 -0.10732 0.05112 0.18795 0.01942 -0.00761 0.10881 0.06091 0.12980 -0.00638 0.04964 -0.05297 -0.03258 -0.19518 -0.14096 -0.05703 -0.03013 0.14431 0.04454 0.02025 0.14602 0.58028 -0.63380 0.21008 -0.23457 -0.16839 -0.07223 -0.03097 0.51597 -0.31181 0.98705 -0.15517 0.09244 -0.06781 -0.00773 0.03900 -0.03264 0.06275 -0.38033 -0.35166 0.68226 0.02457 -0.17829 -0.39214 -0.03571 0.02761 0.13497 0.10769 -0.00597 -0.34970 0.15625 0.26158 -0.12855 0.28442 0.15839 0.24350 1.46335 -1.39177 -1.05520 -0.07482 0.19573 0.01712 0.16734 0.07435 -0.09082 0.00867 0.21620 0.01126 -0.01709 -0.01281 -0.13158 0.07614 0.28489 -0.06717 0.17590 -0.16935 -0.12187 -0.20022 0.18079 0.01031 -0.00827 0.01543 0.02315 -0.00738 -0.04723 0.05683 0.14421 0.02909 0.00308 -0.00731 -0.07288 0.02609 0.04503 -0.00320 -0.01913 -0.01082 -0.10903 -0.03203 0.03951 -0.00457 0.00054 -0.00007 0.00011 -0.00034 -0.00057 -0.00053 0.00095 0.00777 0.00324 -0.00634 -0.00118 0.00082 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 2.6678 -7.0717 -2.2267 7.8793 -124.9771 -153.6252 -154.1861 22.5239 12.9081 -5.3754 19.2857 -9.3624 -9.9233 22.5239 12.9081 -5.3754 -72.1302 17.5731 -14.4975 31.2737 -76.7003 -29.9578 -36.8548 -5.9799 -6.0008 5.1028 -12458.0743 -3082.5354 -1387.4823 599.0092 252.2189 73.3422 -34.2381 41.1670 -15.9779 -2854.8495 -2334.5149 -760.2630 5.2457 15.2261 1.0894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:24,21,22,16,17,23,18,19,11,20,13,10,8,9,14,12,15,7,6,4,2,5,3,1/E:(2,3)(4,5)/CRV:15.3,16.3,17.3,20.1,21.1,22.1/rA:54OO1OO1O1NNCCCCC3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s6;s10;s2s6s8;s11;s4s7s10;s3s5s9;s13;s13;;s7s18;s18;s20;s20;s3;s23;s8;s9;s10;s11;s11;s13;s6;s18;s18;s19;s19;s16;s16;s16;s17;s17;s17;s20;s7;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4415555 0.0766772 0.0717185 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= 281 281 281 281 281 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 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= 20910 NPrTT= 104790 LenC2= 16015 LenP2D= 47950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.86D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 274 275 275 276 276 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1149.25786662226 -1149.07962161259 0.178245009669 -1149.66918353550 -0.589561922912 -1149.49351412257 0.175669412927 -1149.85428075303 -0.360766630461 -1149.91775332842 -0.063472575385 -1149.92039146678 -0.002638138364 -1149.92127919922 -0.000887732434 -1149.92133042606 -0.000051226841 -1149.92133696662 -0.000006540567 -1149.92154205164 -0.000205085012 -1149.92154507994 -0.000003028305 -1149.92154300840 0.000002071538 -1149.92154616234 -0.000003153941 -1149.92154624073 -0.000000078386 -1149.92154624131 -0.000000000577 -1149.92154624141 -0.000000000099 -1149.92154624148 -0.000000000074 -1149.92154624 18 1.146071191470e+03 -6.973916907840e+03 2.533449030386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04959052e+00 -2.78222223e+00 -8.76034779e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008716186 0.050236702 0.033847336 0.034807135 0.017566530 0.042571600 0.017948095 -0.013224510 0.001956497 -0.016067457 0.024930158 -0.040052143 -0.036617417 0.023173812 -0.005781980 -0.016740821 -0.006997894 0.009251407 -0.010791763 -0.005077526 -0.002922859 0.006126184 -0.022882397 -0.013316824 0.012453334 -0.020018576 -0.012548121 0.003081597 -0.001955400 -0.000720062 -0.005709393 -0.006899749 -0.006338524 -0.013666858 -0.021488248 -0.036367631 0.006807216 0.000760799 0.007696270 0.032269745 -0.013444023 0.041534079 0.018151031 -0.000806964 0.001740388 -0.006029625 -0.001682770 0.004808694 0.000126217 0.002782557 -0.005552896 0.003370649 -0.006573219 -0.007780534 0.002625426 0.006972715 -0.003878773 0.004622779 0.008617040 0.003858780 -0.003764570 -0.000114518 -0.003487190 0.002134716 -0.005837743 0.004808850 -0.028715925 -0.012450312 -0.012668509 0.008159586 -0.004288984 0.001302555 -0.007950359 -0.005430196 0.005229329 0.007934433 0.004512775 -0.006484889 0.000338361 -0.000935739 0.006524160 -0.001518974 0.002838361 -0.007660954 0.006046585 -0.000943084 0.001714401 -0.007808363 0.003063466 0.000010492 -0.002619649 0.000842362 -0.004244267 -0.005057398 -0.000316427 -0.005127227 0.005368818 0.005540900 -0.001892861 -0.004664390 0.003067111 -0.002156497 0.004990490 0.003894692 0.004582733 -0.001254270 0.005545481 0.004889383 -0.001681189 -0.005684948 0.003006458 0.007525766 -0.000461502 0.000151581 -0.001099540 -0.001077128 -0.007951466 -0.002799722 -0.004933244 0.002728434 0.007179032 -0.001884291 0.000129989 -0.006381974 -0.005903940 0.002145908 -0.002194079 -0.002687846 0.004205688 0.004453953 -0.004811077 0.001818043 -0.002676147 -0.002179317 -0.007060363 0.004388171 0.005438040 -0.002237144 0.005370420 -0.004132819 0.002114803 -0.003188429 0.003006515 0.007008849 0.002850925 0.006150681 -0.001533504 -0.004541074 0.005506011 0.003493636 -0.003045387 0.007021218 -0.002544241 0.002731636 -0.001384424 -0.005965746 -0.000599263 -0.004273866 0.005111587 -0.005962079 -0.000685245 -0.001966726 0.050236702 0.011893423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.96878749395 -1149.96879980561 -0.000012311660 -1149.96879944315 0.000000362457 -1149.96879987736 -0.000000434208 -1149.96879988819 -0.000000010832 -1149.96879989344 -0.000000005251 -1149.96879989389 -0.000000000450 -1149.96879989390 -0.000000000003 -1149.96879989395 -0.000000000055 -1149.96879989 9 1.144401465978e+03 -6.862410286951e+03 2.478918905681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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 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 -18.820195 -18.803868 -18.773667 -18.742079 -18.741054 -14.038116 -14.030572 -10.042345 -10.010151 -10.008522 -9.986168 -9.978533 -9.966520 -9.956417 -9.938181 -9.913049 -9.905327 -9.904405 -9.903195 -9.901034 -9.891801 -9.888497 -9.883259 -9.875321 -1.022609 -0.993011 -0.957455 -0.948632 -0.943307 -0.854536 -0.852557 -0.743126 -0.736297 -0.721259 -0.698186 -0.671530 -0.664451 -0.636527 -0.621639 -0.611066 -0.599883 -0.583111 -0.571656 -0.548450 -0.532631 -0.520544 -0.514864 -0.506604 -0.497325 -0.477406 -0.457743 -0.445861 -0.436451 -0.432094 -0.424266 -0.419136 -0.413656 -0.401695 -0.396793 -0.394113 -0.392045 -0.385777 -0.376821 -0.374623 -0.364264 -0.361431 -0.357017 -0.353841 -0.348695 -0.347287 -0.346345 -0.340935 -0.339364 -0.336049 -0.333016 -0.328382 -0.323138 -0.314885 -0.314865 -0.295562 -0.291528 -0.290312 -0.286098 -0.283917 -0.282319 -0.280007 -0.269955 -0.257373 -0.237176 -0.229925 -0.223241 -0.214826 -0.207699 -0.081946 -0.038249 -0.030805 0.030174 0.033820 0.044207 0.060225 0.073842 0.079268 0.082398 0.083998 0.089995 0.093658 0.098419 0.100951 0.104546 0.111802 0.113558 0.119184 0.121019 0.125890 0.129196 0.132212 0.136545 0.141765 0.146156 0.149498 0.154297 0.155344 0.155641 0.159570 0.162638 0.164789 0.170756 0.176800 0.181290 0.181462 0.184094 0.186830 0.187684 0.188601 0.194104 0.196705 0.200653 0.203814 0.206101 0.214248 0.221497 0.229853 0.232475 0.236761 0.247771 0.250695 0.257261 0.262046 0.263479 0.264132 0.266759 0.272026 0.278843 0.280719 0.285353 0.286744 0.292116 0.301878 0.308295 0.310894 0.313494 0.319035 0.322989 0.330411 0.338264 0.339450 0.344186 0.345431 0.351929 0.356211 0.359746 0.363128 0.368439 0.371847 0.377474 0.387793 0.396089 0.399454 0.412564 0.421754 0.424026 0.431871 0.434784 0.443126 0.454879 0.467495 0.468415 0.470147 0.477833 0.483792 0.488813 0.490010 0.504755 0.512996 0.516969 0.520586 0.534156 0.543312 0.559721 0.603635 0.626850 0.630115 0.664485 0.666445 0.679491 0.694784 0.700625 0.714848 0.721841 0.730175 0.759856 0.773859 0.784274 0.791789 0.796009 0.806631 0.820384 0.826452 0.839707 0.848973 0.857202 0.872090 0.873622 0.882375 0.886107 0.908714 0.919979 0.930475 0.933861 0.951837 0.955797 0.958178 0.978546 0.990602 0.995697 1.006319 1.010532 1.021913 1.039012 1.049360 1.056813 1.058085 1.070092 1.072378 1.074348 1.080000 1.095005 1.102822 1.108685 1.114144 1.131335 1.135458 1.149393 1.158115 1.159317 1.176132 1.188528 1.203508 1.210157 1.243365 1.247137 1.263643 1.273362 1.302628 1.310711 1.319005 1.371941 1.380006 1.436433 1.481465 1.520198 1.619945 1.655654 1.708627 1.725850 1.731588 22.309812 22.430266 22.442269 22.474211 22.481766 22.545270 22.568023 22.575945 22.604104 22.612422 22.621260 22.630630 22.641974 22.645261 22.660239 22.661942 22.681066 31.485492 31.501921 41.472652 41.490896 41.534247 41.555927 41.566215 29.115619 29.117807 29.117005 29.117663 29.117621 22.045490 22.044683 15.956756 15.956889 15.956388 15.955501 15.955259 15.959689 15.957244 15.958463 15.960337 15.957146 15.959669 15.956530 15.957627 15.957203 15.957128 15.956986 15.956870 2.450054 2.333041 2.397411 2.528736 2.819463 2.076555 2.162143 1.402144 1.387035 1.587658 1.537620 1.687776 1.740744 1.661724 1.337183 1.337962 1.506527 1.622422 1.547803 1.540603 1.541414 1.734439 1.281856 1.315601 1.316603 1.556864 1.592777 1.203619 1.256108 1.219526 1.394574 1.449700 1.661712 1.076616 1.531491 1.266086 1.419708 1.127223 1.542899 1.683125 1.291033 1.386499 1.567864 1.569185 1.879165 1.277768 1.237525 1.425159 1.158845 1.351974 1.259960 1.311592 1.131686 1.513804 1.804122 1.326009 1.746608 1.206497 1.312562 1.251145 1.329870 1.309541 2.236996 2.381417 2.396658 2.028526 2.054673 2.258061 2.407870 2.345920 2.292566 2.204441 1.711489 1.827302 2.325382 2.138775 1.395456 1.117579 1.139208 1.148678 1.113035 1.144867 1.345776 1.244871 1.154344 1.115241 1.367973 1.308623 1.228710 1.219483 1.097464 1.370738 1.518046 1.331580 1.597382 1.204492 1.223364 1.133381 1.141028 1.185970 1.197379 1.543760 1.344140 1.155360 1.179029 1.164843 1.171591 1.526633 1.349452 1.323392 1.514095 1.088158 1.491799 1.236387 1.292921 1.539630 1.798158 1.695903 1.530414 1.730555 1.144271 1.621609 1.612309 1.435092 1.446079 1.758369 1.483768 1.526887 1.714093 1.699872 1.472407 1.476800 1.821938 1.474164 1.718439 1.733073 1.502836 1.560208 1.421357 1.736448 1.531562 1.655453 1.724919 1.595504 2.185917 1.577723 1.836631 1.983177 2.054628 1.787971 2.122466 2.095493 2.293773 1.915643 2.048890 1.859781 2.118640 1.945913 2.489982 2.387180 2.476124 2.295053 2.360096 2.424861 2.476350 1.945044 2.577865 2.390837 2.168282 2.696964 2.588051 1.926776 2.528961 1.989956 2.016844 1.997182 2.316051 2.350009 2.231027 2.221983 2.262526 2.465904 2.412418 2.212735 2.368284 2.297375 2.457134 2.685944 2.647908 2.483897 2.536724 2.736451 2.708717 2.737252 2.814313 2.844468 2.898543 2.841712 2.896478 2.919460 2.817669 2.786373 2.762326 3.028437 2.982282 3.042816 2.933956 3.067654 2.769682 3.028417 2.877413 2.844922 2.776710 2.754756 2.641780 2.634188 2.480806 2.762363 2.672341 2.632938 2.633365 2.697365 2.816947 2.575887 2.864455 2.670278 2.748555 2.738656 2.654608 2.689489 2.846479 2.845738 2.789412 2.843558 2.831420 2.660083 2.745810 2.723748 2.713252 2.738529 2.806150 2.902492 3.047712 2.860591 2.902796 3.826939 3.501999 5.059428 5.122042 5.178568 5.359178 5.177399 57.415591 57.410370 57.407006 57.416135 57.404492 57.408176 57.395901 57.403626 57.378225 57.380573 57.402668 57.398775 57.392868 57.393237 57.386965 57.374762 57.373842 80.073848 80.073640 105.846919 105.849643 105.841110 105.844306 105.843406 1.144401465978D+03 PT19496S 2017-04-12T21:45:37.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13264 0.85895 0.97695 0.95282 1.33512 1.02068 1.00031 0.44126 0.25719 0.23417 1.13246 0.85921 0.97404 0.84200 1.26890 1.06303 1.06960 0.39011 0.34289 0.26524 1.13233 0.85931 0.95046 0.87079 1.11955 1.11275 1.22175 0.29291 0.25908 0.41385 1.13244 0.85924 0.97057 0.83626 1.21479 1.13950 1.05422 0.39799 0.35694 0.26594 1.13251 0.85915 0.97930 0.84439 1.19770 1.14914 1.04127 0.31692 0.30503 0.36548 1.15913 0.83111 0.82329 0.71401 0.97066 1.11880 1.03654 0.13809 0.37344 0.21607 1.15914 0.83115 0.82637 0.68898 1.01702 1.04486 1.06064 0.18469 0.26092 0.26510 1.17426 0.81395 0.76148 0.56342 0.93923 0.79859 0.88928 0.14484 0.06633 0.09228 1.17421 0.81398 0.76216 0.54624 0.94695 0.86603 0.83113 0.14879 0.09857 0.03324 1.17423 0.81400 0.72779 0.61625 0.78689 0.90458 0.95504 0.02580 0.05634 0.15383 1.17427 0.81409 0.72384 0.63989 0.91524 0.85152 0.90752 0.23820 0.06175 0.16975 1.17443 0.81405 0.79236 0.20400 0.91408 0.78764 0.83133 0.06417 0.12787 0.09059 1.17430 0.81416 0.72595 0.52106 0.90743 0.85643 0.86115 0.12545 0.00372 -0.00122 1.17448 0.81390 0.78730 0.22213 0.83715 0.84753 0.82285 0.08753 0.11113 0.08089 1.17449 0.81390 0.80969 0.18188 0.92457 0.81193 0.76629 0.04932 0.08709 0.15569 1.17422 0.81430 0.72569 0.69079 0.91540 0.92840 0.88087 0.22807 0.24024 0.14459 1.17423 0.81428 0.72620 0.69216 0.92199 0.88674 0.91318 0.22543 0.16081 0.20897 1.17428 0.81419 0.72751 0.60466 0.89070 0.89358 0.88958 0.10836 0.13778 0.13924 1.17424 0.81424 0.73181 0.62827 0.89050 0.84988 0.92777 0.11707 0.12540 0.18467 1.17431 0.81420 0.72689 0.51613 0.87340 0.88879 0.86121 0.04943 0.10561 0.01392 1.17423 0.81429 0.72674 0.68755 0.90334 0.91960 0.89722 0.19197 0.22328 0.17642 1.17423 0.81430 0.72664 0.68111 0.90607 0.91932 0.89575 0.20459 0.22673 0.17666 1.17432 0.81426 0.74947 0.57604 0.73683 0.93348 0.95390 0.05210 0.06794 0.16818 1.17418 0.81434 0.72676 0.67283 0.93575 0.86980 0.93330 0.21928 0.12098 0.21597 0.51843 0.22383 0.51524 0.19900 0.51719 0.21024 0.51646 0.25307 0.51597 0.26477 0.52198 0.26760 0.49529 0.18207 0.51704 0.25267 0.51669 0.27859 0.51322 0.22813 0.52079 0.24840 0.51782 0.23904 0.51487 0.26504 0.51500 0.27639 0.51586 0.26702 0.51465 0.26418 0.51443 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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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13278 0.85887 0.98236 0.96770 1.21695 1.04933 1.02929 0.41768 0.31965 0.29656 1.13252 0.85918 0.97212 0.86601 1.27197 1.05904 1.04291 0.44259 0.36451 0.25885 1.13243 0.85923 0.95458 0.89801 1.03453 1.16882 1.20399 0.23487 0.36768 0.41263 1.13251 0.85920 0.97159 0.85920 1.24816 1.09469 1.03663 0.43554 0.34922 0.28333 1.13255 0.85913 0.98006 0.85221 1.24924 1.07529 1.04643 0.37976 0.31018 0.33807 1.15916 0.83111 0.82436 0.72855 0.96798 1.11188 1.03396 0.12920 0.39943 0.19663 1.15917 0.83114 0.82592 0.70445 0.98572 1.07766 1.04556 0.13840 0.32615 0.25874 1.17445 0.81388 0.76536 0.60678 0.92018 0.82988 0.81519 0.12720 0.10756 0.06066 1.17440 0.81394 0.76353 0.59823 0.87183 0.81240 0.89327 0.09829 0.09021 0.10581 1.17430 0.81402 0.72598 0.64130 0.77509 0.88284 0.95481 0.03554 0.04163 0.17056 1.17435 0.81412 0.72720 0.62844 0.90294 0.84203 0.90044 0.18189 0.04750 0.16321 1.17451 0.81411 0.78960 0.23877 0.88155 0.78029 0.83795 0.07836 0.13924 0.06291 1.17434 0.81416 0.72493 0.54454 0.90111 0.84944 0.85496 0.13518 -0.00219 -0.00524 1.17454 0.81396 0.78616 0.26480 0.85366 0.81449 0.81087 0.09195 0.12158 0.07432 1.17461 0.81403 0.80925 0.20121 0.90672 0.78274 0.76280 0.01936 0.09546 0.12975 1.17425 0.81433 0.72363 0.70276 0.90482 0.92576 0.87620 0.20885 0.25180 0.15331 1.17427 0.81430 0.72439 0.70354 0.91453 0.88520 0.89933 0.22931 0.17475 0.20440 1.17432 0.81421 0.72632 0.61853 0.88287 0.88624 0.88313 0.10184 0.12254 0.14460 1.17430 0.81424 0.73014 0.64905 0.84277 0.86682 0.92861 0.08290 0.13080 0.19898 1.17436 0.81421 0.72538 0.53514 0.87168 0.87278 0.85586 0.06410 0.08122 0.02958 1.17427 0.81431 0.72521 0.69817 0.89545 0.90589 0.89730 0.19075 0.20891 0.19241 1.17426 0.81434 0.72489 0.69235 0.90080 0.91021 0.89027 0.21025 0.21403 0.18124 1.17445 0.81421 0.75157 0.60536 0.65102 0.95498 0.96654 0.03738 0.12081 0.15423 1.17421 0.81437 0.72607 0.68340 0.92297 0.88842 0.91125 0.20234 0.15688 0.19008 0.50561 0.20673 0.50944 0.22521 0.50965 0.22864 0.51176 0.26808 0.51179 0.29565 0.51667 0.26781 0.47252 0.16181 0.51251 0.26903 0.51104 0.29126 0.50759 0.23225 0.51507 0.26105 0.50930 0.22594 0.51084 0.27490 0.51053 0.29905 0.51160 0.27385 0.51088 0.27152 0.51015 0.28522 0.51710 0.29585 0.49687 0.19630 0.51095 0.27504 0.51118 0.27245 0.50954 0.28309 0.51060 0.27148 0.51407 0.27267 0.50956 0.27775 0.51237 0.25378 0.51226 0.25164 0.50840 0.25838 0.50847 0.25984 0.50672 0.27774 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 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271164 -0.269706 -0.266787 -0.270076 -0.222923 -0.382259 -0.352915 -0.221135 -0.221909 -0.216069 -0.382103 0.202700 0.008759 0.193672 0.304070 -0.735709 -0.724017 -0.354592 -0.418612 -0.024306 -0.702675 -0.712648 -0.230540 -0.669989 0.287660 0.265350 0.261713 0.220156 0.192565 0.215519 0.365667 0.218459 0.197698 0.260165 0.223884 0.264753 0.214262 0.190414 0.214545 0.217607 0.204631 0.187052 0.306827 0.214010 0.216363 0.207369 0.217926 0.213266 0.212687 0.233847 0.236096 0.233218 0.231688 0.215537 0.00000 9.88237911e-01 -1.39499601e+00 -3.86066567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5118 -3.5457 -0.9813 4.4547 -105.9849 -152.0572 -155.6851 15.8108 14.5923 5.9821 31.9242 -14.1481 -17.7760 15.8108 14.5923 5.9821 -172.2000 65.0435 13.6510 -2.3290 -41.9034 -44.5319 -23.7000 26.5205 20.6772 -1.2303 -14268.9889 -2428.5515 -1142.0956 326.9219 270.1881 -310.8553 -25.6417 -175.2894 6.4437 -3186.5464 -2903.5736 -594.5931 -34.5126 -68.3374 -137.6761 0 -1149.9687999 4.551E-9 2.067E-5 23.7348482,-10.5187925,-13.2160557,11.7549565,10.8489848,4.4475612 C01 [X(C17H30N2O5)] 0.9882379 -1.394996 -0.3860666 @ 0.000033074 0.000013661 -0.000021380 0.000000051 -0.000000486 -0.000019937 -0.000022260 0.000007400 -0.000041431 -0.000008535 -0.000021201 0.000004239 -0.000019880 0.000039260 0.000016137 0.000037330 0.000010131 0.000008366 0.000034741 0.000007517 0.000001257 -0.000100127 0.000054717 0.000090975 -0.000086130 -0.000028212 -0.000036534 -0.000023470 0.000013499 -0.000012264 -0.000018728 -0.000037756 -0.000025235 0.000062362 -0.000015969 -0.000015270 0.000030231 0.000017230 0.000027805 -0.000022278 0.000011082 -0.000009256 0.000099013 -0.000057597 -0.000001379 -0.000007932 0.000006068 0.000019236 -0.000000820 0.000011640 -0.000003435 0.000000657 -0.000012826 -0.000000551 -0.000012518 0.000003634 -0.000002071 -0.000005707 -0.000004288 0.000006056 -0.000008564 -0.000000380 -0.000002008 0.000010150 -0.000008637 0.000018622 -0.000000115 -0.000004569 0.000010396 0.000009171 -0.000014208 -0.000001918 0.000009789 0.000006156 -0.000011950 -0.000000021 0.000004330 -0.000008203 0.000012764 -0.000004837 0.000007564 -0.000003008 0.000000664 0.000005476 0.000003225 0.000009074 0.000014902 -0.000017562 0.000006866 -0.000002891 -0.000002977 -0.000016063 -0.000007820 -0.000000787 -0.000004322 0.000001466 -0.000000849 0.000001279 0.000002033 0.000003832 0.000001224 -0.000002201 0.000001332 -0.000002833 -0.000003755 0.000002572 0.000003876 -0.000007266 -0.000000648 0.000000243 -0.000005450 -0.000003648 -0.000000127 0.000000648 -0.000001217 -0.000010530 0.000004526 -0.000000291 -0.000003166 0.000001558 0.000005288 -0.000003254 0.000005682 0.000000383 0.000006874 -0.000001718 0.000001054 -0.000003419 0.000006499 -0.000001503 0.000000921 -0.000001074 0.000004946 -0.000006205 0.000004957 0.000003406 -0.000000985 0.000000305 -0.000007912 0.000007014 -0.000005550 0.000008858 -0.000001057 0.000004099 -0.000001827 0.000004445 -0.000004778 0.000002803 0.000013380 0.000003803 0.000001089 -0.000000931 -0.000006905 -0.000000641 -0.000002030 -0.000002739 -0.000002557 -0.000001836 -0.000000605 0.000004388 0.000005540 -0.000001036 312.19229999999976 AuxInfo=1/0/N:24,21,22,16,17,23,18,19,11,20,13,10,8,9,14,12,15,7,6,4,2,5,3,1/E:(2,3)(4,5)/CRV:15.3,16.3,17.3,20.1,21.1,22.1/rA:54OO1OO1O1NNCCCCC3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s6;s10;s2s6s8;s11;s4s7s10;s3s5s9;s13;s13;;s7s18;s18;s20;s20;s3;s23;s8;s9;s10;s11;s11;s13;s6;s18;s18;s19;s19;s16;s16;s16;s17;s17;s17;s20;s7;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000003189 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C17H30N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.19229999999976 0 1 AuxInfo=1/0/N:24,21,22,16,17,23,18,19,11,20,13,10,8,9,14,12,15,7,6,4,2,5,3,1/E:(2,3)(4,5)/CRV:15.3,16.3,17.3,20.1,21.1,22.1/rA:54OO1OO1O1NNCCCCC3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s6;s10;s2s6s8;s11;s4s7s10;s3s5s9;s13;s13;;s7s18;s18;s20;s20;s3;s23;s8;s9;s10;s11;s11;s13;s6;s18;s18;s19;s19;s16;s16;s16;s17;s17;s17;s20;s7;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18616.inp" -scrdir="/scratch/" chk=000003189-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 000003189 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000048 0.077508 0.023395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.849007e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2089.1211461073 300 696 300 93 93 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 C17H30N2O5 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 0 312.19229999999976 AuxInfo=1/0/N:24,21,22,16,17,23,18,19,11,20,13,10,8,9,14,12,15,7,6,4,2,5,3,1/E:(2,3)(4,5)/CRV:15.3,16.3,17.3,20.1,21.1,22.1/rA:54OO1OO1O1NNCCCCC3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s8;s6;s10;s2s6s8;s11;s4s7s10;s3s5s9;s13;s13;;s7s18;s18;s20;s20;s3;s23;s8;s9;s10;s11;s11;s13;s6;s18;s18;s19;s19;s16;s16;s16;s17;s17;s17;s20;s7;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4415556 0.0766772 0.0717185 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= 20910 NPrTT= 104790 LenC2= 16015 LenP2D= 47950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.86D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 275 275 275 276 276 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1149.32926575723 -1149.50650231551 -0.177236558274 -1149.61163552994 -0.105133214437 -1148.71606900893 0.895566521008 -1149.90809124318 -1.192022234247 -1149.95916171587 -0.051070472692 -1149.96721457832 -0.008052862451 -1149.96846610037 -0.001251522043 -1149.96854749162 -0.000081391256 -1149.96855822923 -0.000010737605 -1149.96877165524 -0.000213426012 -1149.96877503915 -0.000003383908 -1149.96877291646 0.000002122692 -1149.96877541823 -0.000002501771 -1149.96877549383 -0.000000075600 -1149.96877549447 -0.000000000639 -1149.96877549465 -0.000000000182 -1149.96877549466 -0.000000000015 -1149.96877549 18 1.144401616073e+03 -6.862410332549e+03 2.478918794874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 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= 939523252 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= 630000000 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= 1.93D-14 1.00D-09 XBig12= 2.57D+02 4.79D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.84D+02 3.28D+00. 162 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 4.39D-01 6.25D-02. 162 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.83D-04 1.16D-03. 84 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.41D-08 1.12D-05. 4 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.03D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 5.45D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 739 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.809 4.024 194.668 -7.493 -2.642 183.791 370.491 -0.644 322.946 -14.302 11.996 359.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6891.600S 2017-04-12T22:14:27.000+02:00 -18.82020 -18.80387 -18.77366 -18.74210 -18.74105 -14.03814 -14.03058 -10.04234 -10.01015 -10.00854 -9.98617 -9.97853 -9.96652 -9.95643 -9.93818 -9.91303 -9.90533 -9.90441 -9.90319 -9.90102 -9.89179 -9.88849 -9.88326 -9.87532 -1.02261 -0.99301 -0.95746 -0.94863 -0.94331 -0.85455 -0.85256 -0.74312 -0.73630 -0.72126 -0.69819 -0.67153 -0.66445 -0.63653 -0.62164 -0.61107 -0.59989 -0.58311 -0.57166 -0.54845 -0.53263 -0.52054 -0.51487 -0.50660 -0.49733 -0.47741 -0.45774 -0.44586 -0.43645 -0.43209 -0.42427 -0.41914 -0.41366 -0.40168 -0.39679 -0.39411 -0.39204 -0.38577 -0.37682 -0.37462 -0.36427 -0.36143 -0.35702 -0.35384 -0.34869 -0.34729 -0.34634 -0.34094 -0.33936 -0.33605 -0.33302 -0.32838 -0.32314 -0.31489 -0.31487 -0.29556 -0.29153 -0.29031 -0.28610 -0.28392 -0.28232 -0.28001 -0.26996 -0.25737 -0.23717 -0.22993 -0.22325 -0.21483 -0.20770 -0.08195 -0.03824 -0.03081 0.03017 0.03382 0.04421 0.06022 0.07383 0.07926 0.08240 0.08400 0.08999 0.09366 0.09842 0.10095 0.10454 0.11181 0.11356 0.11919 0.12102 0.12590 0.12920 0.13221 0.13654 0.14177 0.14616 0.14950 0.15430 0.15535 0.15564 0.15957 0.16264 0.16479 0.17076 0.17680 0.18129 0.18147 0.18410 0.18683 0.18769 0.18860 0.19410 0.19671 0.20065 0.20381 0.20610 0.21426 0.22150 0.22985 0.23247 0.23676 0.24778 0.25069 0.25725 0.26205 0.26348 0.26413 0.26676 0.27202 0.27884 0.28071 0.28533 0.28675 0.29212 0.30189 0.30831 0.31089 0.31349 0.31904 0.32300 0.33040 0.33826 0.33945 0.34418 0.34544 0.35193 0.35621 0.35975 0.36312 0.36843 0.37185 0.37747 0.38779 0.39608 0.39944 0.41256 0.42175 0.42401 0.43187 0.43480 0.44313 0.45488 0.46751 0.46843 0.47015 0.47784 0.48380 0.48883 0.49001 0.50476 0.51298 0.51697 0.52055 0.53415 0.54333 0.55970 0.60363 0.62684 0.63010 0.66448 0.66643 0.67947 0.69479 0.70062 0.71483 0.72183 0.73017 0.75985 0.77386 0.78429 0.79180 0.79598 0.80663 0.82037 0.82646 0.83971 0.84898 0.85721 0.87209 0.87362 0.88238 0.88611 0.90873 0.91998 0.93048 0.93386 0.95184 0.95580 0.95818 0.97854 0.99062 0.99571 1.00631 1.01053 1.02192 1.03901 1.04936 1.05681 1.05808 1.07009 1.07238 1.07435 1.08000 1.09500 1.10282 1.10869 1.11414 1.13133 1.13546 1.14940 1.15812 1.15932 1.17613 1.18852 1.20351 1.21016 1.24337 1.24714 1.26364 1.27336 1.30263 1.31071 1.31901 1.37195 1.38001 1.43644 1.48147 1.52018 1.61994 1.65564 1.70860 1.72585 1.73158 22.30981 22.43025 22.44227 22.47422 22.48177 22.54526 22.56802 22.57595 22.60411 22.61242 22.62126 22.63063 22.64198 22.64526 22.66024 22.66195 22.68107 31.48547 31.50192 41.47265 41.49090 41.53425 41.55591 41.56622 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 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271152 -0.269712 -0.266806 -0.269989 -0.222923 -0.382282 -0.352942 -0.221227 -0.221915 -0.215998 -0.382264 0.202754 0.008736 0.193452 0.304077 -0.735676 -0.723982 -0.354506 -0.418370 -0.024035 -0.702731 -0.712692 -0.230488 -0.669988 0.287685 0.265353 0.261729 0.220194 0.192605 0.215547 0.365680 0.218394 0.197644 0.260118 0.223818 0.264745 0.214259 0.190412 0.214542 0.217604 0.204616 0.186994 0.306835 0.213989 0.216366 0.207358 0.217915 0.213237 0.212669 0.233834 0.236084 0.233215 0.231688 0.215530 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 O O O O N N C C C C C C C C C C C C C C C C C -0.271152 -0.269712 -0.266806 -0.269989 -0.222923 -0.016602 -0.046107 0.066458 0.043438 0.045731 0.030536 0.202754 0.224284 0.193452 0.304077 -0.066261 -0.087221 0.061531 0.065566 0.162959 -0.065017 -0.068871 0.239430 0.010445 0.00000 -8.98016717e-01 1.44679567e+00 -4.14239561e-01 2.77808982e+02 4.02421642e+00 1.94668201e+02 -7.49304740e+00 -2.64174929e+00 1.83791139e+02 -4.3078 -0.0012 -0.0008 -0.0004 3.1685 5.6232 8.9637 15.0664 19.5053 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 8.2852 12.7596 19.2354 28.6396 29.6019 36.1039 39.5934 51.3545 54.8573 62.9769 72.9730 94.5197 98.5491 114.8771 128.4442 135.8118 157.6158 179.6389 202.1399 216.1010 218.2463 225.2568 234.6471 238.1297 244.0190 249.5389 276.4162 298.3364 304.1257 316.5917 332.7854 348.7060 370.7591 394.0224 400.8289 406.3899 416.0447 434.4521 462.3636 509.3411 517.4900 577.1379 615.5554 654.9572 681.6095 697.8730 708.0528 728.2330 753.0885 762.9051 774.3338 797.4861 813.0999 816.8199 826.1849 837.6985 852.7826 896.7410 914.2176 922.5126 925.5449 933.7505 948.8126 954.2503 955.9971 973.9867 979.5420 1002.1026 1017.3021 1021.9146 1065.8402 1074.2956 1079.2358 1104.1980 1113.5746 1128.2440 1134.4632 1135.2683 1138.8704 1139.4435 1160.5572 1178.1435 1178.5009 1188.4256 1210.8111 1224.2379 1227.7965 1244.4982 1249.9802 1260.8772 1273.5637 1274.1533 1305.1595 1311.2000 1326.9912 1329.2771 1340.1934 1342.6614 1351.9533 1354.6248 1365.2352 1379.9754 1380.8560 1391.9000 1397.0578 1399.4590 1402.9636 1450.0752 1451.8570 1457.7704 1463.2279 1466.2927 1468.9114 1472.2917 1474.3154 1474.3960 1481.1875 1485.0153 1485.1991 1487.9238 1490.7348 1499.7630 1501.9148 1603.4622 1623.9808 1642.7473 2943.3338 2961.8768 2965.2395 2968.4056 2968.6021 2970.4860 2973.3523 2980.8215 2997.9724 3006.1497 3013.4825 3016.9028 3035.7620 3036.3442 3057.3780 3059.9446 3064.1070 3065.6447 3069.3167 3071.0819 3073.2818 3073.3636 3079.6046 3082.0735 3094.4819 3110.4579 3137.5745 3143.7270 3444.2245 3550.9343 4.0299 3.4506 4.4310 3.7602 4.6117 2.6643 4.0978 2.8948 3.7065 4.7462 3.9969 4.7873 3.5156 3.7136 4.3347 3.2222 3.2079 4.3403 1.8062 1.1520 1.9791 1.8641 3.3459 1.2643 1.1620 1.6602 3.0096 4.0412 2.8179 4.1525 4.0142 2.9890 2.2617 2.6903 2.3079 2.6826 2.1446 2.7406 8.7351 3.3935 2.1043 1.3300 5.0796 5.8153 5.0031 5.2562 3.9086 5.1191 1.4621 3.3006 3.2499 1.1140 4.2779 2.4289 2.8899 3.6735 1.7329 2.4015 1.2149 1.3575 1.7869 5.1219 1.9220 1.5729 1.4824 2.1714 2.4619 2.0481 1.9921 2.3325 1.3938 1.7344 1.9621 2.6216 2.3106 2.2440 1.9533 1.4746 3.1750 2.2413 2.5313 1.7445 1.7690 1.8626 1.5873 1.3799 1.3059 1.4570 1.1340 1.3097 1.4880 1.3715 1.2575 1.3526 1.4524 1.4795 1.4915 1.3735 1.4676 1.4360 1.3343 1.2106 1.2147 2.5539 1.2108 1.2137 1.3241 1.1101 1.0843 1.1106 1.0398 1.0686 1.0576 1.0642 1.0484 1.0515 1.0651 1.0602 1.0676 2.1431 1.0559 1.3657 1.3246 9.4592 6.1808 11.0074 1.0823 1.0597 1.0376 1.0362 1.0406 1.0470 1.0490 1.0775 1.0359 1.0661 1.0582 1.0889 1.0964 1.0968 1.0983 1.0993 1.0986 1.0991 1.0991 1.0991 1.1067 1.0992 1.1012 1.0991 1.0985 1.1028 1.0920 1.0893 1.0769 1.0774 0.0002 0.0003 0.0010 0.0018 0.0024 0.0020 0.0038 0.0045 0.0066 0.0111 0.0125 0.0252 0.0201 0.0289 0.0421 0.0350 0.0470 0.0825 0.0435 0.0317 0.0555 0.0557 0.1085 0.0422 0.0408 0.0609 0.1355 0.2119 0.1536 0.2452 0.2619 0.2141 0.1832 0.2461 0.2185 0.2610 0.2187 0.3048 1.1002 0.5187 0.3320 0.2610 1.1340 1.4698 1.3695 1.5083 1.1545 1.5995 0.4886 1.1318 1.1481 0.4174 1.6664 0.9548 1.1622 1.5188 0.7425 1.1378 0.5982 0.6807 0.9019 2.6311 1.0194 0.8439 0.7983 1.2136 1.3918 1.2118 1.2147 1.4352 0.9329 1.1794 1.3465 1.8833 1.6882 1.6830 1.4812 1.1198 2.4263 1.7145 2.0088 1.4267 1.4476 1.5499 1.3711 1.2185 1.1599 1.3295 1.0439 1.2268 1.4220 1.3118 1.2620 1.3701 1.5069 1.5403 1.5784 1.4588 1.5805 1.5525 1.4653 1.3583 1.3647 2.9152 1.3924 1.4004 1.5355 1.3753 1.3466 1.3905 1.3117 1.3536 1.3445 1.3592 1.3427 1.3467 1.3767 1.3775 1.3875 2.7954 1.3825 1.8098 1.7604 14.3291 9.6040 17.5015 5.5244 5.4774 5.3751 5.3795 5.4031 5.4432 5.4641 5.6407 5.4858 5.6761 5.6618 5.8393 5.9531 5.9575 6.0489 6.0647 6.0772 6.0858 6.1007 6.1077 6.1587 6.1172 6.1532 6.1514 6.1974 6.2865 6.3339 6.3426 7.5266 8.0044 0.2411 0.9846 1.4196 0.6225 1.4393 0.1053 1.4398 1.3790 1.4575 0.2970 3.8859 3.8947 0.6036 1.6733 1.0959 2.5645 6.6112 1.8996 5.1560 2.0662 8.3949 10.1772 5.1132 2.2437 1.2442 4.4553 1.5749 4.2856 1.8740 9.6886 46.2080 14.3667 0.4926 1.1287 1.2581 4.3573 4.8391 7.6312 6.6662 4.8923 3.0168 94.7627 10.1213 2.4552 17.5215 1.3177 31.2599 5.6673 73.0534 22.4400 25.0311 2.7618 9.8584 8.6989 3.6340 9.9875 13.4900 1.4781 4.2128 6.0562 0.0768 22.5648 7.3122 0.7201 2.8458 0.3755 4.2152 3.8080 32.6526 56.6761 2.7362 11.3237 5.1732 1.4611 24.0191 6.2128 9.9348 9.8719 426.1865 4.2531 12.1170 4.0751 14.0107 1.9717 21.0852 3.8393 6.7446 18.5286 0.0756 17.7961 6.9177 78.1764 2.0479 35.9226 9.4139 35.7620 27.8940 19.0282 4.2142 2.6750 5.2259 18.6296 27.1699 52.1187 20.1431 22.6614 13.8797 45.1336 0.9363 51.8345 12.6886 18.8198 5.0553 5.6527 8.7667 8.1980 9.8996 5.5990 9.4188 458.9976 13.7107 117.5991 35.0093 273.4008 77.8715 161.9038 28.8244 19.2453 27.2853 23.2560 43.6587 27.8745 42.0793 40.4310 19.0566 23.0021 16.0994 2.2479 63.2930 25.1974 8.9581 20.8169 89.0585 36.5200 64.7865 45.8140 4.7867 69.4731 8.0294 21.9265 27.7376 40.1164 0.5846 5.2083 72.2586 17.2772 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 0.03 0.03 -0.01 0.05 -0.04 0.01 -0.07 0.00 -0.04 0.08 0.02 0.04 -0.03 0.00 -0.02 0.06 -0.01 -0.02 0.07 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 -0.03 0.08 -0.02 -0.03 0.09 0.01 -0.01 0.04 -0.02 -0.02 0.09 0.00 -0.03 0.08 -0.01 0.02 -0.03 -0.02 -0.03 0.09 -0.04 -0.02 0.10 0.06 -0.03 -0.04 -0.01 -0.02 0.06 0.06 0.04 -0.13 0.13 0.02 -0.22 0.00 0.14 -0.13 -0.04 0.03 -0.10 -0.07 0.00 -0.16 0.04 0.01 0.02 -0.04 -0.01 0.00 0.00 -0.04 0.08 -0.03 -0.02 0.08 -0.02 -0.03 0.10 -0.02 -0.02 0.08 -0.01 -0.03 0.06 0.11 -0.10 -0.04 0.05 -0.03 -0.02 0.00 -0.07 0.12 -0.06 0.04 0.06 -0.01 -0.04 0.09 -0.03 -0.03 0.09 -0.02 -0.04 0.10 -0.04 -0.01 0.09 -0.04 -0.02 0.10 -0.04 -0.03 0.10 0.07 0.04 -0.15 -0.02 -0.01 0.06 0.14 0.07 -0.29 0.18 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