Gaussian 09 GINC-KIMIK2073 CBGUSER 000072543 EM64L-G09RevD.01 7-Jun-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 372.2457999999997 0 1 AuxInfo=1/0/N:28,29,21,12,14,19,13,22,23,26,27,18,20,16,25,15,8,17,24,10,9,11,6,7,4,5,1,2,3/E:(1,2)(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:57OOOO1O1NNCC3C3C3CCCC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s4s7s8;s7;s5s6s10;s8;;s13;s13;s10;s16;s15;s14;s3s18;s15;s17;s17;s3;s19;s22s24;s23s24;s25;s25;s8;s12;s12;s12;s13;s13;s14;s14;s16;s18;s19;s20;s20;s21;s21;s21;s22;s23;s26;s27;s1;s2;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24324.inp" -scrdir="/scratch/" chk=000072543.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072543 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 5 6 6 7 7 8 8 8 10 10 12 12 12 13 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 6 50 7 51 20 24 9 11 8 11 9 10 9 12 30 11 16 31 32 33 14 15 34 35 19 36 37 18 21 17 38 22 23 20 39 25 40 41 42 43 44 45 26 46 27 47 26 27 28 29 48 49 52 53 54 55 56 57 1.4092 0.9726 1.4073 0.9729 1.4213 1.3705 1.2322 1.2283 1.4563 1.378 1.3768 1.3719 1.5266 1.5271 1.0972 1.4968 1.3415 1.0959 1.0949 1.0953 1.5345 1.5144 1.0972 1.0979 1.5037 1.0975 1.0924 1.3474 1.5074 1.4544 1.0879 1.3948 1.3949 1.4956 1.0892 1.3464 1.0898 1.0952 1.0971 1.0911 1.0936 1.0954 1.3949 1.0874 1.3948 1.0875 1.3901 1.3901 1.5021 1.5057 1.0863 1.0856 1.0951 1.0911 1.0955 1.0949 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 6 7 20 1 1 8 2 2 9 6 6 6 9 9 12 4 4 7 7 7 11 5 5 6 8 8 8 31 31 32 14 14 14 15 15 34 13 13 13 19 19 36 13 13 18 10 10 17 16 16 22 15 15 20 14 14 25 3 3 3 18 18 41 15 15 15 43 43 44 17 17 26 17 17 27 3 3 26 19 19 28 22 22 24 23 23 24 25 25 25 52 52 53 25 25 25 55 55 56 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 50 51 24 8 11 11 9 10 10 9 12 30 12 30 30 7 8 8 11 16 16 6 10 10 31 32 33 32 33 33 15 34 35 34 35 35 19 36 37 36 37 37 18 21 21 17 38 38 22 23 23 20 39 39 25 40 40 18 41 42 41 42 42 43 44 45 44 45 45 26 46 46 27 47 47 26 27 27 28 29 29 24 48 48 24 49 49 52 53 54 53 54 54 55 56 57 56 57 57 100.0305 100.6001 116.8179 113.1234 112.6954 124.722 115.0338 117.0975 127.8385 108.8831 112.8665 107.3063 110.3632 107.249 109.9729 123.5474 121.6014 114.2788 117.6682 124.39 117.8855 124.9939 122.3136 112.6319 111.0141 111.4256 111.2288 107.7991 107.771 107.4229 113.7531 109.0537 109.0938 108.8121 109.8596 105.9737 112.6078 108.0285 109.7925 107.5692 112.896 105.5623 124.8436 115.1435 119.9958 126.3502 120.3858 113.2449 119.9841 120.0199 119.996 127.9642 117.4342 114.6003 128.1158 114.0829 117.7872 108.5943 113.4581 108.7676 110.4042 108.334 107.1508 115.0388 110.6682 109.7521 105.8488 107.1432 108.0914 120.0044 120.8848 119.1108 120.0018 120.8297 119.1671 119.6751 119.6446 120.6803 125.3636 120.314 114.3188 119.6566 119.7983 120.5451 119.6609 117.6266 122.684 109.979 113.9949 109.9662 107.5221 108.2402 106.9368 110.2532 112.4586 110.205 107.6354 108.5463 107.6113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 51 51 24 24 24 20 20 1 1 1 11 11 11 1 1 8 8 2 2 10 10 2 2 9 9 6 6 12 12 30 30 6 6 6 9 9 9 30 30 30 7 7 16 16 7 7 11 11 15 15 15 34 34 34 35 35 35 14 14 34 34 35 35 13 13 36 36 37 37 13 13 21 21 13 13 13 18 18 18 10 10 38 38 16 16 23 23 16 16 22 22 15 15 15 39 39 39 14 14 40 40 17 17 46 46 17 17 47 47 3 3 27 27 3 3 26 26 19 19 19 29 29 29 19 19 19 28 28 28 1 1 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 6 6 7 7 20 20 20 24 24 8 8 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 8 11 9 10 18 41 42 26 27 9 12 30 9 12 30 5 10 5 10 4 8 4 8 11 16 11 16 4 7 4 7 4 7 31 32 33 31 32 33 31 32 33 5 6 5 6 17 38 17 38 19 36 37 19 36 37 19 36 37 18 21 18 21 18 21 25 40 25 40 25 40 20 39 20 39 43 44 45 43 44 45 22 23 22 23 26 46 26 46 27 47 27 47 3 41 42 3 41 42 28 29 28 29 24 48 24 48 24 49 24 49 22 48 22 48 23 49 23 49 52 53 54 52 53 54 55 56 57 55 56 57 -105.5728 106.2241 -74.6103 103.5504 151.2975 28.1378 -91.0031 -149.921 30.0009 170.2561 47.3421 -73.9695 -46.0023 -168.9163 69.7721 -9.0096 173.7762 -152.8835 29.9023 -1.0898 170.3405 -179.0164 -7.5861 172.1361 -5.0709 -9.9741 172.8189 -156.8258 31.5586 -32.4221 155.9623 87.3629 -84.2527 59.2091 -60.9572 179.208 -62.8765 176.9571 57.1224 178.9965 58.8302 -61.0045 -177.1826 0.1172 0.21 177.5097 176.4427 -1.8558 -0.7587 -179.0572 59.4338 178.0799 -67.276 -178.9167 -60.2705 54.3736 -63.5979 55.0483 169.6923 -119.2767 62.2307 118.9397 -59.553 3.3351 -175.1576 -125.7061 55.7107 115.3793 -63.204 -0.6737 -179.257 -178.4245 2.0189 0.0 -179.5566 179.2315 -60.8755 58.3402 0.6599 120.5529 -120.2314 88.93 -91.0774 -92.6674 87.3253 179.9734 -0.018 -0.0193 179.9894 -179.9799 -0.4062 0.0128 179.5865 -91.8742 33.104 150.1508 87.693 -147.3288 -30.282 1.1162 -179.6174 179.6542 -1.0794 0.0123 179.9241 -179.9962 -0.0844 0.0006 178.1106 -179.5801 -1.4701 179.9223 0.0111 0.0012 -179.9099 -179.9288 2.0608 -0.0077 -178.0181 116.4657 -4.3637 -124.4285 -62.8393 176.3313 56.2665 120.1821 0.053 -120.0123 -60.4743 179.3965 59.3313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 342 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 57 57 57 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= 26565 NPrTT= 135114 LenC2= 19866 LenP2D= 58833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 6.37D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00123 0.00261 0.00343 0.00406 0.00562 0.00683 0.00686 0.00747 0.00835 0.00995 0.01045 0.01152 0.01218 0.01303 0.01372 0.01444 0.01579 0.01603 0.01683 0.01760 0.01935 0.01976 0.02119 0.02151 0.02157 0.02171 0.02192 0.02199 0.02212 0.02234 0.02296 0.02414 0.02809 0.02899 0.03193 0.03381 0.03966 0.04146 0.04149 0.04965 0.05211 0.05428 0.05491 0.05686 0.05856 0.06702 0.06712 0.06871 0.06911 0.07045 0.07126 0.07212 0.07302 0.07330 0.09314 0.09558 0.11308 0.12845 0.13023 0.13822 0.15192 0.15504 0.15728 0.15890 0.15934 0.15978 0.15985 0.15998 0.15999 0.16001 0.16002 0.16005 0.16007 0.16011 0.16023 0.16030 0.16042 0.16051 0.16148 0.16165 0.19624 0.19949 0.20852 0.21013 0.21754 0.21969 0.22014 0.22211 0.22353 0.22833 0.22999 0.23713 0.24009 0.24209 0.24609 0.24783 0.25013 0.25111 0.25228 0.25383 0.25512 0.26386 0.28554 0.28654 0.28999 0.29258 0.29509 0.29857 0.31058 0.31681 0.31834 0.31986 0.32097 0.32645 0.33020 0.33562 0.33920 0.33955 0.33970 0.34006 0.34130 0.34144 0.34186 0.34202 0.34225 0.34232 0.34233 0.34242 0.34253 0.34293 0.34424 0.34575 0.34686 0.34740 0.34839 0.34871 0.35105 0.35108 0.35136 0.35242 0.35394 0.36000 0.37392 0.37789 0.42428 0.43113 0.44036 0.45594 0.46134 0.46510 0.46741 0.47174 0.47696 0.49869 0.50641 0.51536 0.52526 0.53575 0.55672 0.56188 0.56471 0.86267 0.88044 1.05723 RFO step: Lambda=-1.54185646D-08. 1 2 0.00103948 0.00000037 0.00000091 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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2.93054 2.09357 2.79536 2.61793 2.08562 2.08163 2.08352 2.95007 2.88314 2.09959 2.09179 2.86407 2.09917 2.08826 2.57927 2.86752 2.75709 2.07363 2.70964 2.70492 2.83560 2.07645 2.57810 2.08231 2.08974 2.09815 2.08185 2.09183 2.09255 2.64596 2.06431 2.65566 2.07381 2.68593 2.68517 2.87166 2.87418 2.06821 2.06643 2.09430 2.08364 2.09469 2.09494 2.08541 2.09459 1.74354 1.74788 2.05457 1.97330 2.00805 2.29552 1.98393 2.02285 2.27639 1.90615 1.96901 1.88434 1.93671 1.86906 1.89513 2.07842 2.14617 2.05833 1.96779 2.05139 2.26393 2.02900 2.21447 2.03948 1.93560 1.91144 1.90151 1.90109 1.90248 1.91160 1.99711 1.88128 1.90146 1.90593 1.90923 1.86414 1.96608 1.86873 1.91649 1.91540 1.94260 1.84944 2.08931 2.01565 2.17820 2.37486 1.94748 1.96085 2.22431 2.01382 2.04506 2.22162 2.06740 1.99416 2.23930 1.99621 2.04766 1.87380 1.90087 1.88064 1.97013 1.93612 1.89984 1.97939 1.92247 1.93202 1.87485 1.88383 1.86688 2.10880 2.07327 2.10111 2.13684 2.07543 2.07091 2.01666 2.17995 2.08658 2.17786 2.10680 1.99853 2.10999 2.10988 2.06332 2.07911 2.08504 2.11903 1.93049 1.97797 1.92847 1.88733 1.85736 1.87733 1.94064 1.95043 1.93635 1.88782 1.86069 1.88446 -3.05743 -0.02232 -0.00515 -3.14153 -3.06556 1.07910 -0.97911 3.11438 -0.03016 -3.03111 1.08968 -1.00455 0.23943 -1.92297 2.26600 0.01851 3.13852 3.02913 -0.13405 0.00490 -3.11286 3.14034 0.02257 -3.05220 0.07795 0.09566 -3.05737 3.00011 -0.16631 -1.10175 2.01502 0.96382 -2.20259 1.04936 -1.04931 -3.13983 -1.09609 3.08842 0.99790 3.13736 1.03869 -1.05183 3.07135 -0.04605 -0.05706 3.10873 -3.12911 0.01217 -0.00123 3.14005 1.04849 -3.12751 -1.12721 -3.11108 -1.00389 0.99641 -1.09445 1.01273 3.01304 -2.16956 0.98043 2.00358 -1.12962 -0.03084 3.11915 -2.34559 0.78958 1.85735 -1.29066 -0.18428 2.95089 -3.11364 0.03181 0.01872 -3.11902 2.99816 -1.18324 0.87783 -0.13455 1.96723 -2.25488 0.02057 -3.12159 -3.12071 0.02031 -3.13969 0.00659 0.00249 -3.13442 3.13911 -0.00140 -0.00299 3.13968 -2.05360 0.04138 2.17898 1.08427 -3.10393 -0.96633 -0.00753 3.13615 3.14065 0.00114 -0.00020 -3.14027 3.13663 -0.00343 0.00115 -3.13767 -3.14152 0.00285 3.13708 -0.00599 -0.00173 3.13838 -3.13728 0.00148 0.00126 3.14002 2.17219 0.04944 -2.05889 -0.97137 -3.09412 1.08073 2.11411 0.00271 -2.10142 -1.02560 -3.13701 1.04205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.004460 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.292637e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 5 6 6 7 7 8 8 8 10 10 12 12 12 13 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 6 50 7 51 20 24 9 11 8 11 9 10 9 12 30 11 16 31 32 33 14 15 34 35 19 36 37 18 21 17 38 22 23 20 39 25 40 41 42 43 44 45 26 46 27 47 26 27 28 29 48 49 52 53 54 55 56 57 1.4394 1.0202 1.441 1.019 1.495 1.3952 1.282 1.2907 1.4629 1.382 1.3769 1.4381 1.5215 1.5508 1.1079 1.4793 1.3854 1.1037 1.1016 1.1026 1.5611 1.5257 1.1111 1.1069 1.5156 1.1108 1.1051 1.3649 1.5174 1.459 1.0973 1.4339 1.4314 1.5005 1.0988 1.3643 1.1019 1.1058 1.1103 1.1017 1.107 1.1073 1.4002 1.0924 1.4053 1.0974 1.4213 1.4209 1.5196 1.521 1.0945 1.0935 1.1083 1.1026 1.1085 1.1086 1.1035 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 6 7 20 1 1 8 2 2 9 6 6 6 9 9 12 4 4 7 7 7 11 5 5 6 8 8 8 31 31 32 14 14 14 15 15 34 13 13 13 19 19 36 13 13 18 10 10 17 16 16 22 15 15 20 14 14 25 3 3 3 18 18 41 15 15 15 43 43 44 17 17 26 17 17 27 3 3 26 19 19 28 22 22 24 23 23 24 25 25 25 52 52 53 25 25 25 55 55 56 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 50 51 24 8 11 11 9 10 10 9 12 30 12 30 30 7 8 8 11 16 16 6 10 10 31 32 33 32 33 33 15 34 35 34 35 35 19 36 37 36 37 37 18 21 21 17 38 38 22 23 23 20 39 39 25 40 40 18 41 42 41 42 42 43 44 45 44 45 45 26 46 46 27 47 47 26 27 27 28 29 29 24 48 48 24 49 49 52 53 54 53 54 54 55 56 57 56 57 57 99.8948 100.1476 117.7183 113.0634 115.0525 131.5222 113.6728 115.8988 130.4275 109.2176 112.818 107.9642 110.961 107.0914 108.5805 119.0889 122.9682 117.9281 112.7456 117.5371 129.7132 116.2539 126.8793 116.8535 110.9001 109.5181 108.9461 108.9251 109.0062 109.5273 114.4246 107.7881 108.9446 109.2034 109.3922 106.8083 112.6484 107.0688 109.8066 109.7445 111.3037 105.9655 119.7097 115.4865 124.8019 136.0661 111.5833 112.3505 127.4445 115.3829 117.1727 127.2858 118.4542 114.2597 128.3028 114.3752 117.3211 107.3635 108.9133 107.7547 112.876 110.9299 108.8527 113.4113 110.1478 110.6977 107.42 107.9358 106.9652 120.8256 118.7913 120.3826 122.432 118.9122 118.6558 115.546 124.9009 119.5529 124.784 120.7074 114.5085 120.893 120.8868 118.2202 119.1236 119.464 121.4122 110.6107 113.3303 110.4934 108.1347 106.4182 107.5627 111.1912 111.7487 110.9441 108.1651 106.61 107.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 50 51 51 24 24 24 20 20 1 1 1 11 11 11 1 1 8 8 2 2 10 10 2 2 9 9 6 6 12 12 30 30 6 6 6 9 9 9 30 30 30 7 7 16 16 7 7 11 11 15 15 15 34 34 34 35 35 35 14 14 34 34 35 35 13 13 36 36 37 37 13 13 21 21 13 13 13 18 18 18 10 10 38 38 16 16 23 23 16 16 22 22 15 15 15 39 39 39 14 14 40 40 17 17 46 46 17 17 47 47 3 3 27 27 3 3 26 26 19 19 19 29 29 29 19 19 19 28 28 1 1 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 6 6 7 7 20 20 20 24 24 8 8 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 8 11 9 10 18 41 42 26 27 9 12 30 9 12 30 5 10 5 10 4 8 4 8 11 16 11 16 4 7 4 7 4 7 31 32 33 31 32 33 31 32 33 5 6 5 6 17 38 17 38 19 36 37 19 36 37 19 36 37 18 21 18 21 18 21 25 40 25 40 25 40 20 39 20 39 43 44 45 43 44 45 22 23 22 23 26 46 26 46 27 47 27 47 3 41 42 3 41 42 28 29 28 29 24 48 24 48 24 49 24 49 22 48 22 48 23 49 23 49 52 53 54 52 53 54 55 56 57 55 56 -175.1771 -1.2754 -0.3038 -179.9898 -175.6536 61.8206 -56.1079 178.4409 -1.7291 -173.6497 62.4558 -57.5323 13.7356 -110.1589 129.8531 1.0637 179.8274 173.5623 -7.6739 0.2939 -178.3456 179.9228 1.2832 -174.8635 4.4746 5.5144 -175.1476 171.8731 -9.544 -63.1442 115.4388 55.2003 -126.2168 60.1147 -60.1306 -179.9079 -62.8133 176.9415 57.1642 179.7475 59.5023 -60.275 175.9462 -2.6676 -3.2907 178.0954 -179.3064 0.6981 -0.1001 179.9045 60.0774 -179.1897 -64.5818 -178.248 -57.5152 57.0927 -62.7039 58.029 172.6369 -124.283 56.2003 114.8216 -64.6951 -1.7444 178.7389 -134.3688 45.263 106.4432 -73.9249 -10.5342 169.0976 -178.3919 1.8213 1.0768 -178.71 171.7609 -67.8181 50.2731 -7.7279 112.6932 -129.2157 1.2206 -178.8176 -178.784 1.1778 -179.893 0.3751 0.1458 -179.5862 179.8566 -0.0778 -0.1775 179.8881 -117.6831 2.3521 124.8226 62.1113 -177.8535 -55.383 -0.4351 179.6864 179.9423 0.0638 -0.0108 -179.9223 179.7168 -0.1947 0.0707 -179.7704 -179.9947 0.1641 179.7384 -0.3478 -0.1013 179.8125 -179.7522 0.0857 0.0714 179.9093 124.4745 2.85 -117.9485 -55.6403 -177.2648 61.9368 121.148 0.1735 -120.3842 -58.7423 -179.7168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-1797.2476 -457.5368 -251.4057 -109.8844 7.9269 -20.6740 -67.1854 -3721.2490 -3400.8711 -720.3186 -210.1727 -14.9235 5.0103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2457999999997 AuxInfo=1/0/N:28,29,21,12,14,19,13,22,23,26,27,18,20,16,25,15,8,17,24,10,9,11,6,7,4,5,1,2,3/E:(1,2)(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:57OOOO1O1NNCC3C3C3CCCC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s4s7s8;s7;s5s6s10;s8;;s13;s13;s10;s16;s15;s14;s3s18;s15;s17;s17;s3;s19;s22s24;s23s24;s25;s25;s8;s12;s12;s12;s13;s13;s14;s14;s16;s18;s19;s20;s20;s21;s21;s21;s22;s23;s26;s27;s1;s2;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3505635 0.0430506 0.0399732 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= 319 320 320 321 323 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 26565 NPrTT= 135114 LenC2= 17704 LenP2D= 53197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.42D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 318 318 318 318 318 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1338.09579028010 -1337.45434122098 0.641449059117 -1338.52622389676 -1.071882675777 -1338.75133533371 -0.225111436946 -1338.80702179572 -0.055686462010 -1338.84606739840 -0.039045602689 -1338.84897925761 -0.002911859208 -1338.84920745100 -0.000228193387 -1338.84924918794 -0.000041736944 -1338.84925376501 -0.000004577065 -1338.84921232339 0.000041441614 -1338.84922077219 -0.000008448796 -1338.84921516118 0.000005611006 -1338.84922176224 -0.000006601053 -1338.84922198927 -0.000000227034 -1338.84922199153 -0.000000002258 -1338.84922199184 -0.000000000312 -1338.84922199189 -0.000000000049 -1338.84922199195 -0.000000000057 -1338.84922199 19 1.334514392552e+03 -8.487280038708e+03 3.133077329247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 402653184 MDV= 402407923 LenX= 402407923 LenY= 402287766 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. -1.99879033e-01 7.73427820e-01 -2.27550640e-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 55 56 57 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007603097 0.023418190 0.000059721 0.000264246 -0.022089076 -0.008305156 0.010920005 0.010171815 0.032320702 -0.039705647 -0.005107546 0.005616128 0.037647044 0.009623839 -0.013548887 -0.004339565 -0.003199143 -0.004850526 -0.017050621 0.007233017 -0.003959523 -0.005594305 -0.001643999 -0.000989884 0.019919616 0.016161569 0.000679541 0.024711417 0.010777559 -0.010334146 -0.027689885 -0.013754100 0.013221839 -0.000246285 0.004773023 -0.003770909 -0.002413621 -0.012122580 -0.001890031 0.003598178 0.002174152 0.004039635 -0.013256330 0.012216667 -0.004201545 -0.005846192 -0.024097387 0.013704292 -0.002494461 0.003627383 -0.001462065 0.016261534 -0.014939896 0.000128638 0.005013251 0.001616109 -0.008999066 0.020570517 -0.003811074 -0.025079529 0.000432667 0.004440674 -0.001178838 0.008118373 -0.000705179 0.009237480 0.001203753 -0.007384436 -0.005293246 0.001216644 -0.004033973 -0.006808175 -0.002506524 -0.000478075 0.005199574 0.001983008 0.006002449 0.016674599 -0.016000513 -0.008745714 -0.012612617 0.001142739 0.001259144 -0.002112891 0.002003831 -0.001680632 -0.000718072 -0.002797885 0.006270713 0.010232863 -0.001936921 -0.003821559 -0.004455378 0.004386960 0.003653557 0.001095037 -0.002523544 -0.003290244 0.003716361 0.001091327 0.004520378 -0.007386187 0.003297952 -0.005840356 0.001473520 0.008282363 0.002357759 -0.003384454 -0.005420517 0.006174017 0.000977679 -0.009880165 -0.003810722 0.001726696 0.005990961 -0.004899142 0.002291848 0.003077495 -0.007261877 0.001193944 -0.008482114 0.004743864 -0.000509697 -0.000551503 -0.008190449 -0.004638921 -0.005072911 -0.005300680 0.000837848 0.001338046 0.007032656 0.004380637 0.001378538 0.006689592 -0.006383887 -0.003308008 0.002898837 0.003330445 -0.004932677 -0.000957283 -0.002765083 0.006092048 0.001405629 0.001854908 0.005158104 -0.001676435 -0.003617365 0.003979733 0.008305887 -0.023294569 -0.012923966 -0.004922855 0.024589212 -0.008301813 -0.000095900 0.002879081 0.001231279 0.002560678 -0.007210584 -0.000520274 0.005180888 0.006722577 0.000246629 0.004555089 0.008051134 0.003239938 -0.004753950 -0.000948345 -0.007605045 -0.001230874 0.004473638 0.039705647 0.009738080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1338.92101858110 -1338.92103723014 -0.000018649041 -1338.92103700894 0.000000221201 -1338.92103734223 -0.000000333284 -1338.92103735565 -0.000000013428 -1338.92103736879 -0.000000013133 -1338.92103736931 -0.000000000526 -1338.92103736930 0.000000000013 -1338.92103736936 -0.000000000058 -1338.92103737 9 1.332450582164e+03 -8.174154949783e+03 2.977239571479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 402653184 MDV= 402407923 LenX= 402407923 LenY= 402287766 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 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V V V V V V V V V V V V -18.828490 -18.818002 -18.795039 -18.768848 -18.757902 -14.118544 -14.099337 -10.030309 -10.027498 -9.988273 -9.979211 -9.970274 -9.959468 -9.927605 -9.921580 -9.920649 -9.915468 -9.911247 -9.906949 -9.904280 -9.902619 -9.902308 -9.899776 -9.899535 -9.899021 -9.896292 -9.888111 -9.887061 -9.882537 -1.044964 -1.029919 -0.968887 -0.956638 -0.943921 -0.867339 -0.811505 -0.782757 -0.753945 -0.742710 -0.729552 -0.719097 -0.697957 -0.680919 -0.676322 -0.656535 -0.623345 -0.620067 -0.619346 -0.609184 -0.598361 -0.582662 -0.561021 -0.549803 -0.539052 -0.525287 -0.500030 -0.488875 -0.483893 -0.472425 -0.467256 -0.461576 -0.453853 -0.438759 -0.436053 -0.427302 -0.410747 -0.408314 -0.404897 -0.400969 -0.396651 -0.391705 -0.387801 -0.380948 -0.379268 -0.378593 -0.374880 -0.373687 -0.368528 -0.362493 -0.354629 -0.352468 -0.350304 -0.344021 -0.342141 -0.341059 -0.334916 -0.331072 -0.326457 -0.323904 -0.314415 -0.310876 -0.309049 -0.307910 -0.305078 -0.294566 -0.292086 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13248 0.85922 0.96506 0.93786 1.30422 1.05863 1.03949 0.46189 0.34929 0.24068 1.13250 0.85918 0.96820 0.93949 1.30434 1.03010 1.06161 0.44217 0.33823 0.26174 1.13222 0.85943 0.93909 0.88732 1.06130 1.32354 1.08900 0.24495 0.46135 0.23854 1.13248 0.85918 0.97495 0.84351 1.05141 1.30328 1.03886 0.19862 0.42672 0.36367 1.13249 0.85913 0.97592 0.85523 1.05031 1.26433 1.07880 0.19122 0.41042 0.36603 1.15932 0.83077 0.83978 0.72150 0.98372 0.90576 1.13858 0.11337 0.12621 0.34195 1.15919 0.83090 0.83714 0.68105 0.98817 0.91317 1.17231 0.04161 0.10555 0.39758 1.17429 0.81406 0.73962 0.55531 0.80964 0.90772 0.91351 0.01942 0.08798 0.13700 1.17441 0.81409 0.78707 0.23667 0.87521 0.88031 0.77853 0.06355 0.11113 0.16878 1.17426 0.81403 0.76509 0.26462 0.82292 0.94346 0.87080 -0.06371 -0.01070 0.18397 1.17438 0.81389 0.78968 0.17154 0.87581 0.87501 0.80096 0.05230 0.10489 0.17346 1.17418 0.81431 0.72485 0.70064 0.91455 0.91098 0.91100 0.18657 0.18677 0.20012 1.17425 0.81416 0.72581 0.66078 0.87907 0.90864 0.89763 0.13119 0.19282 0.17588 1.17423 0.81418 0.72585 0.63413 0.92588 0.89567 0.86855 0.21080 0.14539 0.08615 1.17448 0.81399 0.76136 0.35898 0.88843 0.92008 0.73940 -0.21326 -0.12547 0.16526 1.17428 0.81394 0.74598 0.56690 0.93506 0.91112 0.79754 0.07082 0.16818 0.23396 1.17426 0.81389 0.75572 0.40564 0.90166 0.83825 0.90237 -0.14742 0.09754 -0.12445 1.17436 0.81400 0.74692 0.50171 0.89222 0.92570 0.80267 0.15980 0.09770 0.26972 1.17440 0.81405 0.75031 0.48421 0.84237 0.87693 0.88596 0.20135 0.19016 0.06889 1.17429 0.81411 0.74470 0.63138 0.92125 0.96967 0.74965 0.11151 0.21770 0.06800 1.17415 0.81423 0.72170 0.75398 0.91583 0.91419 0.92424 0.19955 0.23307 0.21958 1.17436 0.81400 0.75317 0.52689 0.92074 0.80516 0.90395 0.04413 0.21652 0.19623 1.17435 0.81395 0.74991 0.55188 0.93027 0.81218 0.88880 0.11491 0.21423 0.13802 1.17438 0.81396 0.77751 0.26938 0.77950 0.85212 0.94110 -0.02019 0.10403 -0.04534 1.17444 0.81409 0.75786 0.34242 0.82084 0.84791 0.89544 0.07174 -0.06912 -0.05087 1.17431 0.81407 0.75001 0.52461 0.93521 0.81565 0.89966 0.08789 0.21402 0.15645 1.17427 0.81408 0.74816 0.51533 0.92966 0.82818 0.90673 0.00742 0.24368 0.19215 1.17417 0.81428 0.72576 0.71502 0.91522 0.89949 0.93296 0.20793 0.17670 0.24232 1.17419 0.81429 0.72790 0.71064 0.92869 0.91764 0.89432 0.23862 0.21282 0.16973 0.51629 0.20913 0.51089 0.26438 0.51074 0.24079 0.50696 0.23163 0.51627 0.27573 0.51810 0.26012 0.51642 0.27193 0.52153 0.26228 0.51353 0.21704 0.52233 0.25066 0.52150 0.26472 0.51851 0.26151 0.52242 0.26838 0.51714 0.23308 0.51440 0.23526 0.51352 0.26722 0.52059 0.24416 0.52051 0.24252 0.51611 0.23592 0.52090 0.22514 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13254 0.85917 0.96536 0.94727 1.15565 1.26181 0.95179 0.34618 0.48189 0.28340 1.13254 0.85917 0.96454 0.95156 1.15176 1.22545 0.99400 0.34271 0.46160 0.31339 1.13238 0.85927 0.94964 0.90975 0.99175 1.24676 1.17675 0.19563 0.41916 0.36573 1.13253 0.85917 0.97024 0.87938 1.12559 1.11895 1.12661 0.33760 0.40754 0.35579 1.13250 0.85921 0.96309 0.89568 1.13949 1.12683 1.11383 0.36155 0.42933 0.35791 1.15928 0.83093 0.83455 0.70800 0.99726 1.12754 0.89686 0.08605 0.34772 0.14563 1.15931 0.83087 0.83961 0.71931 1.00936 1.07669 0.93394 0.11997 0.30440 0.18117 1.17433 0.81408 0.73947 0.58503 0.82189 0.91958 0.87048 0.05261 0.08086 0.10138 1.17441 0.81412 0.78479 0.23323 0.82457 0.82261 0.87206 0.05220 0.13858 0.09542 1.17428 0.81399 0.75237 0.36677 0.83263 0.89983 0.86581 -0.09169 0.15105 -0.01970 1.17440 0.81397 0.78157 0.22659 0.82090 0.82351 0.88359 0.00854 0.15220 0.10105 1.17423 0.81433 0.72803 0.69131 0.93114 0.84217 0.94021 0.20662 0.11386 0.21229 1.17430 0.81418 0.72401 0.67665 0.87690 0.87546 0.90867 0.14322 0.14475 0.21941 1.17428 0.81421 0.72340 0.65263 0.89358 0.86890 0.90301 0.16282 0.10980 0.16102 1.17452 0.81402 0.76198 0.36682 0.90791 0.78042 0.84115 -0.08719 0.04820 -0.09787 1.17435 0.81390 0.74952 0.61814 0.91403 0.79080 0.90989 -0.03848 0.21990 0.19516 1.17433 0.81392 0.75113 0.44374 0.89124 0.82392 0.89482 -0.11020 0.09939 -0.23565 1.17438 0.81403 0.74715 0.51829 0.88113 0.84115 0.88480 0.05269 0.24320 0.20224 1.17444 0.81408 0.75028 0.49737 0.81449 0.91060 0.86073 0.19742 0.03767 0.20780 1.17440 0.81408 0.74429 0.66718 0.84876 0.91102 0.83394 0.09844 0.15695 0.12558 1.17418 0.81427 0.72115 0.74875 0.92923 0.91379 0.89022 0.24735 0.21721 0.18230 1.17441 0.81392 0.75688 0.58065 0.93184 0.76934 0.90400 0.04921 0.21353 0.15374 1.17441 0.81392 0.75200 0.58554 0.92379 0.78187 0.89213 0.11556 0.21963 0.15625 1.17448 0.81399 0.77936 0.31865 0.77151 0.82670 0.92499 -0.04806 0.12465 -0.03100 1.17448 0.81412 0.75674 0.37156 0.79723 0.90796 0.83601 0.10242 -0.06313 -0.07185 1.17434 0.81406 0.74820 0.56249 0.92602 0.80806 0.89565 0.07453 0.22347 0.16960 1.17430 0.81410 0.74256 0.55445 0.92443 0.83024 0.89009 0.04456 0.25340 0.14474 1.17422 0.81431 0.72355 0.72817 0.91661 0.90749 0.89961 0.21501 0.22583 0.19175 1.17423 0.81431 0.72563 0.72431 0.90241 0.92127 0.89592 0.19404 0.24222 0.18715 0.50679 0.22200 0.50819 0.27036 0.50726 0.23777 0.50581 0.24429 0.51075 0.28205 0.51470 0.26771 0.51033 0.27851 0.51667 0.27508 0.51012 0.21632 0.51489 0.25214 0.51552 0.27647 0.51607 0.26941 0.51230 0.27286 0.51358 0.26686 0.50693 0.23978 0.50801 0.26782 0.50265 0.16702 0.51599 0.26056 0.51143 0.23673 0.51680 0.23074 0.45289 0.16081 0.45336 0.15949 0.50781 0.27261 0.51318 0.26622 0.50715 0.26847 0.50781 0.27958 0.51143 0.25871 0.50759 0.27343 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 55 56 57 O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.385053 -0.396720 -0.246814 -0.313416 -0.379419 -0.133823 -0.174635 -0.159728 0.188010 0.254650 0.213692 -0.654193 -0.557545 -0.463666 0.490040 -0.347196 0.453360 -0.359057 -0.264884 -0.374630 -0.838460 -0.347494 -0.415085 0.344725 0.374464 -0.396422 -0.372860 -0.796553 -0.781511 0.271214 0.221455 0.254969 0.249900 0.207194 0.217587 0.211161 0.208248 0.273562 0.232973 0.208009 0.214524 0.214844 0.219556 0.253295 0.224177 0.330330 0.223456 0.251845 0.252461 0.386305 0.387148 0.219578 0.220598 0.224376 0.212606 0.229869 0.218982 0.00000 1.52226049e+00 1.19907508e-01 -8.50881454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8692 0.3048 -2.1627 4.4431 -163.9303 -167.9089 -170.0588 -7.3920 -9.1534 3.0279 3.3690 -0.6096 -2.7595 -7.3920 -9.1534 3.0279 290.6541 -22.1071 -39.9313 29.7323 39.4272 -4.2239 47.5002 -26.1379 -12.0646 1.7976 -30538.6185 -2323.7596 -1824.0049 -886.1631 -477.1889 -294.6684 -548.8655 403.2176 -528.2899 -5176.2183 -5393.1208 -686.1594 -252.4294 166.0821 -82.2744 0 -1338.9210374 4.245E-9 1.066E-5 2.5048047,-0.4532176,-2.0515871,-5.4957588,-6.8053187,2.2511862 C01 [X(C22H28N2O5)] 1.5222605 0.1199075 -0.8508815 @ 0.000023540 -0.000000104 0.000005581 0.000010955 0.000002043 0.000006381 -0.000024874 0.000006419 0.000012441 -0.000008997 -0.000002215 -0.000019249 -0.000038559 -0.000007413 -0.000029869 0.000008623 -0.000012033 -0.000002024 -0.000005878 -0.000002548 -0.000003918 -0.000031077 0.000022741 -0.000019133 0.000045008 -0.000003385 0.000032376 -0.000019743 -0.000011131 0.000001074 0.000045109 0.000012800 0.000027809 0.000009983 -0.000014891 0.000010506 0.000005089 0.000023107 0.000010460 -0.000000648 -0.000022473 -0.000007349 0.000010225 -0.000001342 -0.000006189 0.000006474 0.000020545 -0.000002361 0.000000331 -0.000016548 -0.000007328 -0.000003537 -0.000004037 -0.000001722 -0.000002417 0.000007811 0.000003369 0.000016165 -0.000009577 -0.000016599 -0.000004990 0.000010248 0.000002042 0.000006706 0.000001716 0.000007027 -0.000007971 0.000004297 0.000004761 0.000023441 -0.000002200 -0.000011137 -0.000002833 -0.000002661 0.000012963 -0.000011365 0.000001651 0.000003796 -0.000001194 0.000001777 0.000003213 0.000003463 0.000005050 -0.000006690 0.000003020 -0.000001345 -0.000004793 0.000000373 -0.000007864 -0.000001934 -0.000004054 0.000000182 -0.000001443 -0.000000296 -0.000002610 -0.000001996 -0.000001595 0.000002388 -0.000001532 -0.000002008 -0.000003088 -0.000001313 -0.000000943 -0.000000162 0.000000597 0.000000429 0.000003476 0.000000242 -0.000002042 0.000002117 0.000000385 0.000001771 0.000001318 -0.000003083 -0.000002293 0.000001717 -0.000001559 -0.000002749 -0.000002529 -0.000002237 -0.000003510 -0.000000840 0.000002290 -0.000001421 0.000003318 0.000000652 0.000003786 0.000001081 0.000002239 0.000003190 -0.000000036 -0.000000065 -0.000000113 0.000001979 0.000001501 0.000002309 -0.000002564 -0.000005949 0.000002846 0.000000905 -0.000000931 0.000000391 -0.000000665 -0.000002041 0.000002079 0.000000154 -0.000000122 -0.000025613 -0.000001873 -0.000003688 -0.000016734 -0.000000666 -0.000007395 -0.000001461 -0.000000497 0.000003748 -0.000001733 0.000001077 0.000006066 -0.000002482 -0.000000915 0.000002598 -0.000000193 -0.000002228 0.000003794 -0.000003249 -0.000000570 0.000002136 0.000001262 0.000001092 0.000003601 372.2457999999997 AuxInfo=1/0/N:28,29,21,12,14,19,13,22,23,26,27,18,20,16,25,15,8,17,24,10,9,11,6,7,4,5,1,2,3/E:(1,2)(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:57OOOO1O1NNCC3C3C3CCCC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s4s7s8;s7;s5s6s10;s8;;s13;s13;s10;s16;s15;s14;s3s18;s15;s17;s17;s3;s19;s22s24;s23s24;s25;s25;s8;s12;s12;s12;s13;s13;s14;s14;s16;s18;s19;s20;s20;s21;s21;s21;s22;s23;s26;s27;s1;s2;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000072543 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H28N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.2457999999997 0 1 AuxInfo=1/0/N:28,29,21,12,14,19,13,22,23,26,27,18,20,16,25,15,8,17,24,10,9,11,6,7,4,5,1,2,3/E:(1,2)(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:57OOOO1O1NNCC3C3C3CCCC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s4s7s8;s7;s5s6s10;s8;;s13;s13;s10;s16;s15;s14;s3s18;s15;s17;s17;s3;s19;s22s24;s23s24;s25;s25;s8;s12;s12;s12;s13;s13;s14;s14;s16;s18;s19;s20;s20;s21;s21;s21;s22;s23;s26;s27;s1;s2;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25944.inp" -scrdir="/scratch/" chk=000072543-Freq.chk nprocshared=4 mem=3GB #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 000072543 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000184 0.000047 0.096236 0.022804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.991466e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2525.5437693344 346 808 346 107 107 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 57 57 57 1.00e+00 60 F C22H28N2O5 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 0 0 0 372.2457999999997 AuxInfo=1/0/N:28,29,21,12,14,19,13,22,23,26,27,18,20,16,25,15,8,17,24,10,9,11,6,7,4,5,1,2,3/E:(1,2)(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:57OOOO1O1NNCC3C3C3CCCC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s4s7s8;s7;s5s6s10;s8;;s13;s13;s10;s16;s15;s14;s3s18;s15;s17;s17;s3;s19;s22s24;s23s24;s25;s25;s8;s12;s12;s12;s13;s13;s14;s14;s16;s18;s19;s20;s20;s21;s21;s21;s22;s23;s26;s27;s1;s2;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3505635 0.0430506 0.0399732 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= 26565 NPrTT= 135114 LenC2= 17704 LenP2D= 53197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.42D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 318 318 318 318 318 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1338.21441780018 -1338.35622739461 -0.141809594428 -1338.55077931892 -0.194551924314 -1337.02827033191 1.522508987011 -1338.82861831526 -1.800347983349 -1338.89674115849 -0.068122843228 -1338.91519624249 -0.018455084001 -1338.92015879820 -0.004962555713 -1338.92081163704 -0.000652838841 -1338.92085269013 -0.000041053084 -1338.92100362604 -0.000150935909 -1338.92100216837 0.000001457667 -1338.92100326416 -0.000001095788 -1338.92101376930 -0.000010505147 -1338.92101477736 -0.000001008057 -1338.92101479675 -0.000000019387 -1338.92101479759 -0.000000000847 -1338.92101479773 -0.000000000139 -1338.92101479776 -0.000000000024 -1338.92101480 19 1.332450583994e+03 -8.174155052392e+03 2.977239684266e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382540 IEndB= 382540 NGot= 402653184 MDV= 402407347 LenX= 402407347 LenY= 402287190 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652264 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= 540000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 2.10D+03 4.05D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 6.86D+02 3.45D+00. 171 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 2.15D+00 1.20D-01. 171 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 1.33D-03 2.12D-03. 106 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 1.64D-07 3.07D-05. 11 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 1.66D-11 4.01D-07. 2 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 3.35D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 803 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 566.384 57.746 273.398 18.687 -11.870 187.488 1064.711 137.879 512.091 49.225 -42.150 333.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10312.800S Wed Jun 7 19:07:16 2017 -18.82849 -18.81800 -18.79504 -18.76884 -18.75791 -14.11853 -14.09934 -10.03030 -10.02751 -9.98827 -9.97920 -9.97027 -9.95947 -9.92760 -9.92157 -9.92064 -9.91546 -9.91124 -9.90694 -9.90432 -9.90261 -9.90230 -9.89978 -9.89953 -9.89902 -9.89629 -9.88812 -9.88709 -9.88254 -1.04496 -1.02992 -0.96889 -0.95663 -0.94392 -0.86734 -0.81150 -0.78275 -0.75394 -0.74271 -0.72956 -0.71909 -0.69795 -0.68091 -0.67632 -0.65654 -0.62335 -0.62007 -0.61935 -0.60918 -0.59836 -0.58266 -0.56102 -0.54980 -0.53905 -0.52528 -0.50003 -0.48887 -0.48389 -0.47242 -0.46725 -0.46158 -0.45385 -0.43875 -0.43605 -0.42730 -0.41075 -0.40831 -0.40490 -0.40097 -0.39665 -0.39170 -0.38780 -0.38095 -0.37927 -0.37859 -0.37488 -0.37369 -0.36852 -0.36249 -0.35463 -0.35247 -0.35031 -0.34402 -0.34214 -0.34106 -0.33492 -0.33107 -0.32646 -0.32391 -0.31442 -0.31087 -0.30905 -0.30791 -0.30508 -0.29457 -0.29209 -0.28163 -0.27761 -0.26227 -0.24892 -0.23792 -0.23144 -0.22315 -0.21683 -0.20476 -0.19740 -0.18096 -0.09684 -0.05267 -0.03978 -0.03100 -0.02262 -0.01664 -0.00391 0.00219 0.04899 0.06137 0.06804 0.07119 0.08425 0.08490 0.08767 0.09374 0.09531 0.09887 0.10102 0.11021 0.11124 0.11225 0.11717 0.12156 0.12368 0.12774 0.13208 0.14126 0.14517 0.14624 0.15188 0.15284 0.15502 0.15833 0.16096 0.16226 0.16872 0.17626 0.17935 0.18147 0.18265 0.18528 0.18712 0.18786 0.19486 0.19826 0.20100 0.20903 0.21255 0.22171 0.22428 0.22526 0.23016 0.23540 0.23793 0.24093 0.24225 0.25087 0.25323 0.26497 0.26906 0.26947 0.27200 0.27406 0.27872 0.28192 0.28693 0.29672 0.29978 0.30576 0.31317 0.31462 0.32044 0.32312 0.32791 0.33045 0.33284 0.33772 0.34283 0.34782 0.35135 0.35762 0.36318 0.36555 0.36944 0.37289 0.37581 0.37802 0.37969 0.38265 0.38766 0.38896 0.39622 0.40144 0.40309 0.41171 0.42055 0.42430 0.42756 0.43175 0.43292 0.43732 0.44903 0.45022 0.45731 0.45961 0.47315 0.48191 0.48805 0.49312 0.49798 0.50336 0.50393 0.51060 0.51277 0.51505 0.53364 0.53961 0.54709 0.55878 0.56317 0.57132 0.57724 0.58543 0.59323 0.59728 0.61881 0.62959 0.64167 0.65172 0.65196 0.66041 0.67203 0.67753 0.69292 0.70286 0.70960 0.71358 0.72710 0.73741 0.74628 0.76017 0.79054 0.79314 0.83102 0.83918 0.85320 0.86260 0.87245 0.87919 0.88565 0.89120 0.89931 0.90361 0.90713 0.91073 0.92112 0.92802 0.93391 0.94989 0.96011 0.96100 0.96925 0.98806 0.99088 0.99693 1.00936 1.02147 1.02752 1.03275 1.03987 1.04770 1.05047 1.06016 1.07147 1.07947 1.08217 1.08462 1.09948 1.10484 1.11392 1.12209 1.13093 1.14890 1.15310 1.16457 1.17489 1.18245 1.19823 1.21446 1.23178 1.24721 1.25452 1.29119 1.32533 1.33516 1.34932 1.35453 1.38062 1.39194 1.39474 1.42538 1.47502 1.50311 1.51533 1.57379 1.67278 1.73793 1.77408 1.81374 22.26067 22.38122 22.39437 22.42739 22.45959 22.55174 22.56343 22.57097 22.57685 22.59222 22.59977 22.60963 22.61052 22.63583 22.64914 22.65337 22.67485 22.72865 22.74191 22.75901 22.76416 22.78560 31.40583 31.48287 41.43280 41.48879 41.53496 41.56024 41.56708 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 55 56 57 O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.385065 -0.396722 -0.246808 -0.313449 -0.379372 -0.133834 -0.174773 -0.159645 0.188206 0.254674 0.213417 -0.654150 -0.557569 -0.463385 0.490341 -0.347251 0.453349 -0.359074 -0.265187 -0.374818 -0.838616 -0.347442 -0.415009 0.344933 0.374360 -0.396385 -0.373100 -0.796525 -0.781389 0.271211 0.221451 0.254949 0.249888 0.207176 0.217558 0.211150 0.208144 0.273621 0.233008 0.208102 0.214593 0.214885 0.219573 0.253263 0.224184 0.330337 0.223427 0.251848 0.252511 0.386317 0.387143 0.219589 0.220598 0.224375 0.212565 0.229852 0.218972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N C C C C C C C C C C C C C C C C C C C C C C 0.001252 -0.009579 -0.246808 -0.313449 -0.379372 -0.133834 -0.174773 0.111567 0.188206 0.254674 0.213417 0.072138 -0.132835 -0.044091 0.490341 -0.073629 0.453349 -0.126066 -0.057085 0.054660 -0.141596 -0.017106 -0.191582 0.344933 0.374360 -0.144538 -0.120589 -0.131964 -0.120001 0.00000 -1.54498803e+00 -4.64194665e-01 6.74729002e-01 5.66383760e+02 5.77462938e+01 2.73397937e+02 1.86870189e+01 -1.18699371e+01 1.87488229e+02 -7.9602 -0.0017 -0.0004 0.0011 1.3154 3.3098 10.0258 10.5594 15.1600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6996 10.0126 14.7373 24.0218 26.7689 40.2343 44.7202 52.2485 53.9448 78.6387 94.7822 100.2543 112.9846 119.0243 126.4970 136.9222 149.2896 166.0909 178.9064 190.3698 193.9819 217.4267 221.5757 232.8199 267.1862 285.1707 292.8079 304.1179 307.5580 332.1699 359.8741 362.4099 382.7116 389.2841 396.6625 403.6646 406.1527 410.8054 424.6186 443.8905 447.4524 461.5988 473.0672 489.6419 517.6365 532.6935 549.8489 555.1264 572.0394 583.6076 597.6233 630.0120 655.8940 692.4022 698.8339 709.8210 740.2555 741.5512 768.5054 787.9130 808.5220 820.0935 829.4611 855.2967 863.8820 900.8670 903.5272 919.4779 921.9162 924.0123 940.4383 947.8630 957.5039 977.8704 990.0883 993.5364 995.4915 1002.6939 1009.2866 1025.1934 1032.2263 1035.7820 1050.3055 1078.0335 1082.4487 1093.8182 1112.5653 1125.5801 1127.9299 1154.3083 1162.8921 1182.7819 1188.3582 1199.1831 1207.4598 1231.5734 1232.4514 1236.8542 1242.0560 1269.4871 1300.6222 1307.0688 1319.8723 1329.4865 1333.4477 1337.8211 1340.9213 1362.8821 1375.5926 1382.7763 1384.2003 1389.3263 1395.8106 1400.4409 1424.2923 1438.8613 1452.3350 1454.9692 1458.5392 1462.9767 1464.4694 1465.5620 1469.3214 1470.1917 1473.5332 1474.4940 1477.7614 1478.3279 1482.7360 1496.9573 1532.7528 1556.7351 1557.6244 1605.3008 1622.1622 1690.4609 1697.1513 2950.9603 2957.2572 2957.8414 2962.6576 2966.1423 2973.5357 3000.3853 3005.8155 3022.8261 3028.5077 3031.3823 3035.1422 3044.1799 3046.5179 3072.5709 3082.9856 3087.4795 3095.1818 3108.4636 3111.1497 3119.2636 3124.3478 3125.6472 3135.2555 3146.7998 3154.4471 3164.9011 3170.4505 4.6508 5.3855 3.9687 4.2293 2.9225 4.1708 3.9418 4.6931 3.4667 5.7234 4.3262 6.8230 2.3218 1.5688 1.6833 1.8391 7.3056 1.6587 2.9263 2.7487 3.3176 1.8856 1.4369 3.8208 4.5757 2.2977 3.2501 4.6462 2.9370 5.5822 5.5993 2.6476 7.4887 5.0785 3.2790 2.8646 7.1434 3.1433 3.4858 3.3768 5.0861 2.5935 6.0873 2.8456 3.4075 2.4639 1.4306 2.2808 1.2206 4.7867 3.9585 4.0724 5.9397 4.0772 4.4533 4.0454 3.6435 2.9876 2.8974 2.5015 1.3796 2.3593 2.0513 1.9955 1.4306 4.7199 2.1036 1.6433 1.5445 3.9998 3.3234 1.3826 1.4656 1.6235 5.8760 1.4864 1.6436 2.7845 1.9978 1.2953 2.6922 1.5985 1.6816 1.8684 1.6639 2.8704 1.7443 1.8945 1.8018 2.6170 1.6781 1.5413 1.3130 1.1692 2.5686 2.2173 2.1139 2.1761 1.7472 2.1651 1.3957 1.3740 1.3576 1.5053 1.9995 1.3850 2.5300 1.4655 2.5096 1.2194 1.6595 1.2986 1.3060 1.2207 1.9108 3.4812 1.0790 1.0546 1.0915 1.1932 1.2428 1.0635 1.3258 1.0514 1.1194 2.2846 1.0666 1.1319 1.1107 2.4806 4.3989 5.1497 5.6974 5.5252 6.2583 6.7327 6.5775 1.0631 1.0601 1.0377 1.0399 1.0640 1.0399 1.0790 1.0382 1.0958 1.0970 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